WorldWideScience

Sample records for chemical evolution models

  1. Fluorine in the solar neighborhood: Chemical evolution models

    Science.gov (United States)

    Spitoni, E.; Matteucci, F.; Jönsson, H.; Ryde, N.; Romano, D.

    2018-04-01

    Context. In light of new observational data related to fluorine abundances in solar neighborhood stars, we present chemical evolution models testing various fluorine nucleosynthesis prescriptions with the aim to best fit those new data. Aim. We consider chemical evolution models in the solar neighborhood testing various nucleosynthesis prescriptions for fluorine production with the aim of reproducing the observed abundance ratios [F/O] versus [O/H] and [F/Fe] versus [Fe/H]. We study in detail the effects of various stellar yields on fluorine production. Methods: We adopted two chemical evolution models: the classical two-infall model, which follows the chemical evolution of halo-thick disk and thin disk phases; and the one-infall model, which is designed only for thin disk evolution. We tested the effects on the predicted fluorine abundance ratios of various nucleosynthesis yield sources, that is, asymptotic giant branch (AGB) stars, Wolf-Rayet (W-R) stars, Type II and Type Ia supernovae, and novae. Results: The fluorine production is dominated by AGB stars but the W-R stars are required to reproduce the trend of the observed data in the solar neighborhood with our chemical evolution models. In particular, the best model both for the two-infall and one-infall cases requires an increase by a factor of 2 of the W-R yields. We also show that the novae, even if their yields are still uncertain, could help to better reproduce the secondary behavior of F in the [F/O] versus [O/H] relation. Conclusions: The inclusion of the fluorine production by W-R stars seems to be essential to reproduce the new observed ratio [F/O] versus [O/H] in the solar neighborhood. Moreover, the inclusion of novae helps to reproduce the observed fluorine secondary behavior substantially.

  2. The Impact of Modeling Assumptions in Galactic Chemical Evolution Models

    Science.gov (United States)

    Côté, Benoit; O'Shea, Brian W.; Ritter, Christian; Herwig, Falk; Venn, Kim A.

    2017-02-01

    We use the OMEGA galactic chemical evolution code to investigate how the assumptions used for the treatment of galactic inflows and outflows impact numerical predictions. The goal is to determine how our capacity to reproduce the chemical evolution trends of a galaxy is affected by the choice of implementation used to include those physical processes. In pursuit of this goal, we experiment with three different prescriptions for galactic inflows and outflows and use OMEGA within a Markov Chain Monte Carlo code to recover the set of input parameters that best reproduces the chemical evolution of nine elements in the dwarf spheroidal galaxy Sculptor. This provides a consistent framework for comparing the best-fit solutions generated by our different models. Despite their different degrees of intended physical realism, we found that all three prescriptions can reproduce in an almost identical way the stellar abundance trends observed in Sculptor. This result supports the similar conclusions originally claimed by Romano & Starkenburg for Sculptor. While the three models have the same capacity to fit the data, the best values recovered for the parameters controlling the number of SNe Ia and the strength of galactic outflows, are substantially different and in fact mutually exclusive from one model to another. For the purpose of understanding how a galaxy evolves, we conclude that only reproducing the evolution of a limited number of elements is insufficient and can lead to misleading conclusions. More elements or additional constraints such as the Galaxy’s star-formation efficiency and the gas fraction are needed in order to break the degeneracy between the different modeling assumptions. Our results show that the successes and failures of chemical evolution models are predominantly driven by the input stellar yields, rather than by the complexity of the Galaxy model itself. Simple models such as OMEGA are therefore sufficient to test and validate stellar yields. OMEGA

  3. Galactic chemical evolution in hierarchical formation models

    Science.gov (United States)

    Arrigoni, Matias

    2010-10-01

    The chemical properties and abundance ratios of galaxies provide important information about their formation histories. Galactic chemical evolution has been modelled in detail within the monolithic collapse scenario. These models have successfully described the abundance distributions in our Galaxy and other spiral discs, as well as the trends of metallicity and abundance ratios observed in early-type galaxies. In the last three decades, however, the paradigm of hierarchical assembly in a Cold Dark Matter (CDM) cosmology has revised the picture of how structure in the Universe forms and evolves. In this scenario, galaxies form when gas radiatively cools and condenses inside dark matter haloes, which themselves follow dissipationless gravitational collapse. The CDM picture has been successful at predicting many observed properties of galaxies (for example, the luminosity and stellar mass function of galaxies, color-magnitude or star formation rate vs. stellar mass distributions, relative numbers of early and late-type galaxies, gas fractions and size distributions of spiral galaxies, and the global star formation history), though many potential problems and open questions remain. It is therefore interesting to see whether chemical evolution models, when implemented within this modern cosmological context, are able to correctly predict the observed chemical properties of galaxies. With the advent of more powerfull telescopes and detectors, precise observations of chemical abundances and abundance ratios in various phases (stellar, ISM, ICM) offer the opportunity to obtain strong constraints on galaxy formation histories and the physics that shapes them. However, in order to take advantage of these observations, it is necessary to implement detailed modeling of chemical evolution into a modern cosmological model of hierarchical assembly.

  4. Chempy: A flexible chemical evolution model for abundance fitting. Do the Sun's abundances alone constrain chemical evolution models?

    Science.gov (United States)

    Rybizki, Jan; Just, Andreas; Rix, Hans-Walter

    2017-09-01

    Elemental abundances of stars are the result of the complex enrichment history of their galaxy. Interpretation of observed abundances requires flexible modeling tools to explore and quantify the information about Galactic chemical evolution (GCE) stored in such data. Here we present Chempy, a newly developed code for GCE modeling, representing a parametrized open one-zone model within a Bayesian framework. A Chempy model is specified by a set of five to ten parameters that describe the effective galaxy evolution along with the stellar and star-formation physics: for example, the star-formation history (SFH), the feedback efficiency, the stellar initial mass function (IMF), and the incidence of supernova of type Ia (SN Ia). Unlike established approaches, Chempy can sample the posterior probability distribution in the full model parameter space and test data-model matches for different nucleosynthetic yield sets. It is essentially a chemical evolution fitting tool. We straightforwardly extend Chempy to a multi-zone scheme. As an illustrative application, we show that interesting parameter constraints result from only the ages and elemental abundances of the Sun, Arcturus, and the present-day interstellar medium (ISM). For the first time, we use such information to infer the IMF parameter via GCE modeling, where we properly marginalize over nuisance parameters and account for different yield sets. We find that 11.6+ 2.1-1.6% of the IMF explodes as core-collapse supernova (CC-SN), compatible with Salpeter (1955, ApJ, 121, 161). We also constrain the incidence of SN Ia per 103M⊙ to 0.5-1.4. At the same time, this Chempy application shows persistent discrepancies between predicted and observed abundances for some elements, irrespective of the chosen yield set. These cannot be remedied by any variations of Chempy's parameters and could be an indication of missing nucleosynthetic channels. Chempy could be a powerful tool to confront predictions from stellar

  5. Chemical evolution of galaxies

    CERN Document Server

    Matteucci, Francesca

    2012-01-01

    The term “chemical evolution of galaxies” refers to the evolution of abundances of chemical species in galaxies, which is due to nuclear processes occurring in stars and to gas flows into and out of galaxies. This book deals with the chemical evolution of galaxies of all morphological types (ellipticals, spirals and irregulars) and stresses the importance of the star formation histories in determining the properties of stellar populations in different galaxies. The topic is approached in a didactical and logical manner via galaxy evolution models which are compared with observational results obtained in the last two decades: The reader is given an introduction to the concept of chemical abundances and learns about the main stellar populations in our Galaxy as well as about the classification of galaxy types and their main observables. In the core of the book, the construction and solution of chemical evolution models are discussed in detail, followed by descriptions and interpretations of observations of ...

  6. UNCERTAINTIES IN GALACTIC CHEMICAL EVOLUTION MODELS

    International Nuclear Information System (INIS)

    Côté, Benoit; Ritter, Christian; Herwig, Falk; O’Shea, Brian W.; Pignatari, Marco; Jones, Samuel; Fryer, Chris L.

    2016-01-01

    We use a simple one-zone galactic chemical evolution model to quantify the uncertainties generated by the input parameters in numerical predictions for a galaxy with properties similar to those of the Milky Way. We compiled several studies from the literature to gather the current constraints for our simulations regarding the typical value and uncertainty of the following seven basic parameters: the lower and upper mass limits of the stellar initial mass function (IMF), the slope of the high-mass end of the stellar IMF, the slope of the delay-time distribution function of Type Ia supernovae (SNe Ia), the number of SNe Ia per M ⊙ formed, the total stellar mass formed, and the final mass of gas. We derived a probability distribution function to express the range of likely values for every parameter, which were then included in a Monte Carlo code to run several hundred simulations with randomly selected input parameters. This approach enables us to analyze the predicted chemical evolution of 16 elements in a statistical manner by identifying the most probable solutions, along with their 68% and 95% confidence levels. Our results show that the overall uncertainties are shaped by several input parameters that individually contribute at different metallicities, and thus at different galactic ages. The level of uncertainty then depends on the metallicity and is different from one element to another. Among the seven input parameters considered in this work, the slope of the IMF and the number of SNe Ia are currently the two main sources of uncertainty. The thicknesses of the uncertainty bands bounded by the 68% and 95% confidence levels are generally within 0.3 and 0.6 dex, respectively. When looking at the evolution of individual elements as a function of galactic age instead of metallicity, those same thicknesses range from 0.1 to 0.6 dex for the 68% confidence levels and from 0.3 to 1.0 dex for the 95% confidence levels. The uncertainty in our chemical evolution model

  7. Chemical evolution of galaxies

    International Nuclear Information System (INIS)

    Matteucci, F.; Consiglio Nazionale delle Ricerche, Frascati

    1989-01-01

    In principle, a good model of galactic chemical evolution should fulfil the majority of well established observational constraints. The goal of this paper is to review the observational data together with the existing chemical evolution models for the Milky Way (the disk), Blue Compact and Elliptical galaxies and to show how well the models can account for the observations. Some open problems and future prospects are also discussed. (author)

  8. Abundance gradients in disc galaxies and chemical evolution models

    International Nuclear Information System (INIS)

    Diaz, A.I.

    1989-01-01

    The present state of abundance gradients and chemical evolution models of spiral galaxies is reviewed. An up to date compilation of abundance data in the literature concerning HII regions over galactic discs is presented. From these data Oxygen and Nitrogen radial gradients are computed. The slope of the Oxygen gradient is shown to have a break at a radius between 1.5 and 1.75 times the value of the effective radius of the disc, i.e. the radius containing half of the light of the disc. The gradient is steeper in the central parts of the disc and becomes flatter in the outer parts. N/O gradients are shown to be rather different from galaxy to galaxy and only a weak trend of N/O with O/H is found. The existing chemical evolution models for spiral galaxies are reviewed with special emphasis in the interpretation of numerical models having a large number of parameters. (author)

  9. The chemical evolution of galaxies

    International Nuclear Information System (INIS)

    Chiosi, Cesare

    1986-01-01

    The chemical evolution of galaxies is reviewed with particular attention to the theoretical interpretation of the distribution and abundances of elements in stars and the interstellar medium. The paper was presented to the conference on ''The early universe and its evolution'', Erice, Italy, 1986. The metallicity distribution of the solar vicinity, age metallicity relationship, abundance gradients in the galaxy, external galaxies, star formation and evolution, major sites of nucleosynthesis, yields of chemical elements, chemical models, and the galactic disk, are all discussed. (U.K.)

  10. A stochastic approach to chemical evolution

    International Nuclear Information System (INIS)

    Copi, C.J.

    1997-01-01

    Observations of elemental abundances in the Galaxy have repeatedly shown an intrinsic scatter as a function of time and metallicity. The standard approach to chemical evolution does not attempt to address this scatter in abundances since only the mean evolution is followed. In this work, the scatter is addressed via a stochastic approach to solving chemical evolution models. Three simple chemical evolution scenarios are studied using this stochastic approach: a closed box model, an infall model, and an outflow model. These models are solved for the solar neighborhood in a Monte Carlo fashion. The evolutionary history of one particular region is determined randomly based on the star formation rate and the initial mass function. Following the evolution in an ensemble of such regions leads to the predicted spread in abundances expected, based solely on different evolutionary histories of otherwise identical regions. In this work, 13 isotopes are followed, including the light elements, the CNO elements, a few α-elements, and iron. It is found that the predicted spread in abundances for a 10 5 M circle-dot region is in good agreement with observations for the α-elements. For CN, the agreement is not as good, perhaps indicating the need for more physics input for low-mass stellar evolution. Similarly for the light elements, the predicted scatter is quite small, which is in contradiction to the observations of 3 He in HII regions. The models are tuned for the solar neighborhood so that good agreement with HII regions is not expected. This has important implications for low-mass stellar evolution and on using chemical evolution to determine the primordial light-element abundances in order to test big bang nucleosynthesis. copyright 1997 The American Astronomical Society

  11. Modelling of chemical evolution of low pH cements at long term

    International Nuclear Information System (INIS)

    El Bitouri, Y.; Buffo-Lacarriere, L.; Sellier, A.; Bourbon, X.

    2015-01-01

    In the context of the underground radioactive waste repository, low-pH cements were developed to reduce interactions between concrete and clay barrier. These cements contain high proportions of mineral additions like silica fume, fly ash or blast furnace slag for example. The high ratio of cement replacement by pozzolanic additions allows to reduce the pH by a global reduction of Ca/Si ratio of the hydrates (according to the one observed on CEM I pastes). In order to predict the short term development of the hydration for each component of this cement, a multiphasic hydration model, previously developed, is used. The model predicts the evolution of hydration degree of each anhydrous phase and consequently the quantity of each hydrate in paste (CH, aluminates, CSH with different Ca/Si ratios). However, this model is not suitable to determine the long term mineralogical and chemical evolution of the material, due to the internal change induced by chemical imbalance between initial hydrates. In order to evaluate the chemical characteristics of low pH cement based materials, and thus assess its chemical stability in the context of radioactive waste storage, a complementary model of chemical evolution at long term is proposed. This original model is based on 'solid-solution' principles. It assumes that the microdiffusion of calcium plays a major role to explain how the different Ca/Si ratio of initial C-S-H tends together toward a medium stabilized value. The main mechanisms and full development of the model equations are presented first. Next, a comparison of the model with experimental data issue from EDS (Energy Dispersive X-ray Spectroscopy) analysis on low pH cement allows to test the model. (authors)

  12. The next generation of galaxy evolution models: A symbiosis of stellar populations and chemical abundances

    Science.gov (United States)

    Kotulla, Ralf

    2012-10-01

    Over its lifespan Hubble has invested significant effort into detailed observations of galaxies both in the local and distant universe. To extract the physical information from the observed {spectro-}photometry requires detailed and accurate models. Stellar population synthesis models are frequently used to obtain stellar masses, star formation rate, galaxy ages and star formation histories. Chemical evolution models offer another valuable and complementary approach to gain insight into many of the same aspects, yet these two methods have rarely been used in combination.Our proposed next generation of galaxy evolution models will help us improve our understanding of how galaxies form and evolve. Building on GALEV evolutionary synthesis models we incorporate state-of-the-art input physics for stellar evolution of binaries and rotating stars as well as new spectral libraries well matched to the modern observational capabilities. Our improved chemical evolution model allows us to self-consistently trace abundances of individual elements, fully accounting for the increasing initial abundances of successive stellar generations. GALEV will support variable Initial Mass Functions {IMF}, enabling us to test recent observational findings of a non-universal IMF by predicting chemical properties and integrated spectra in an integrated and consistent manner.HST is the perfect instrument for testing this approach. Its wide wavelength coverage from UV to NIR enables precise SED fitting, and with its spatial resolution we can compare the inferred chemical evolution to studies of star clusters and resolved stellar populations in nearby galaxies.

  13. CHEMICAL EVOLUTION LIBRARY FOR GALAXY FORMATION SIMULATION

    International Nuclear Information System (INIS)

    Saitoh, Takayuki R.

    2017-01-01

    We have developed a software library for chemical evolution simulations of galaxy formation under the simple stellar population (SSP) approximation. In this library, all of the necessary components concerning chemical evolution, such as initial mass functions, stellar lifetimes, yields from Type II and Type Ia supernovae, asymptotic giant branch stars, and neutron star mergers, are compiled from the literature. Various models are pre-implemented in this library so that users can choose their favorite combination of models. Subroutines of this library return released energy and masses of individual elements depending on a given event type. Since the redistribution manner of these quantities depends on the implementation of users’ simulation codes, this library leaves it up to the simulation code. As demonstrations, we carry out both one-zone, closed-box simulations and 3D simulations of a collapsing gas and dark matter system using this library. In these simulations, we can easily compare the impact of individual models on the chemical evolution of galaxies, just by changing the control flags and parameters of the library. Since this library only deals with the part of chemical evolution under the SSP approximation, any simulation codes that use the SSP approximation—namely, particle-base and mesh codes, as well as semianalytical models—can use it. This library is named “CELib” after the term “Chemical Evolution Library” and is made available to the community.

  14. CHEMICAL EVOLUTION LIBRARY FOR GALAXY FORMATION SIMULATION

    Energy Technology Data Exchange (ETDEWEB)

    Saitoh, Takayuki R., E-mail: saitoh@elsi.jp [Earth-Life Science Institute, Tokyo Institute of Technology, 2-12-1, Ookayama, Meguro, Tokyo, 152-8551 (Japan)

    2017-02-01

    We have developed a software library for chemical evolution simulations of galaxy formation under the simple stellar population (SSP) approximation. In this library, all of the necessary components concerning chemical evolution, such as initial mass functions, stellar lifetimes, yields from Type II and Type Ia supernovae, asymptotic giant branch stars, and neutron star mergers, are compiled from the literature. Various models are pre-implemented in this library so that users can choose their favorite combination of models. Subroutines of this library return released energy and masses of individual elements depending on a given event type. Since the redistribution manner of these quantities depends on the implementation of users’ simulation codes, this library leaves it up to the simulation code. As demonstrations, we carry out both one-zone, closed-box simulations and 3D simulations of a collapsing gas and dark matter system using this library. In these simulations, we can easily compare the impact of individual models on the chemical evolution of galaxies, just by changing the control flags and parameters of the library. Since this library only deals with the part of chemical evolution under the SSP approximation, any simulation codes that use the SSP approximation—namely, particle-base and mesh codes, as well as semianalytical models—can use it. This library is named “CELib” after the term “Chemical Evolution Library” and is made available to the community.

  15. Chemical Evolution and the Evolutionary Definition of Life.

    Science.gov (United States)

    Higgs, Paul G

    2017-06-01

    Darwinian evolution requires a mechanism for generation of diversity in a population, and selective differences between individuals that influence reproduction. In biology, diversity is generated by mutations and selective differences arise because of the encoded functions of the sequences (e.g., ribozymes or proteins). Here, I draw attention to a process that I will call chemical evolution, in which the diversity is generated by random chemical synthesis instead of (or in addition to) mutation, and selection acts on physicochemical properties, such as hydrolysis, photolysis, solubility, or surface binding. Chemical evolution applies to short oligonucleotides that can be generated by random polymerization, as well as by template-directed replication, and which may be too short to encode a specific function. Chemical evolution is an important stage on the pathway to life, between the stage of "just chemistry" and the stage of full biological evolution. A mathematical model is presented here that illustrates the differences between these three stages. Chemical evolution leads to much larger differences in molecular concentrations than can be achieved by selection without replication. However, chemical evolution is not open-ended, unlike biological evolution. The ability to undergo Darwinian evolution is often considered to be a defining feature of life. Here, I argue that chemical evolution, although Darwinian, does not quite constitute life, and that a good place to put the conceptual boundary between non-life and life is between chemical and biological evolution.

  16. Chemical evolution of galaxies

    International Nuclear Information System (INIS)

    Vigroux, Laurent

    1979-01-01

    This research thesis addresses theories on the chemical evolution of galaxies which aim at explaining abundances of different elements in galaxies, and more particularly aims at improving the model by modifying hypotheses. After a description of the simple model and of its uncertainties, the author shows how it is possible to understand the evolution of the main elements. Predictions obtained with this model are then compared with the present knowledge on galaxies by considering them according to an increasing complexity: Sun's neighbourhood, our galaxy, other spiral galaxies, elliptical galaxies, and finally galaxy clusters. A specific attention is given to irregular galaxies which are the simplest systems [fr

  17. A Chemical Evolution Model for the Fornax Dwarf Spheroidal Galaxy

    Directory of Open Access Journals (Sweden)

    Yuan Zhen

    2016-01-01

    Full Text Available Fornax is the brightest Milky Way (MW dwarf spheroidal galaxy and its star formation history (SFH has been derived from observations. We estimate the time evolution of its gas mass and net inflow and outflow rates from the SFH usinga simple star formation law that relates the star formation rate to the gas mass. We present a chemical evolution model on a 2D mass grid with supernovae (SNe as sources of metal enrichment. We find that a key parameter controlling the enrichment is the mass Mx of the gas to mix with the ejecta from each SN. The choice of Mx depends on the evolution of SN remnants and on the global gas dynamics. It differs between the two types of SNe involved and between the periods before and after Fornax became an MW satellite at time t = tsat. Our results indicate that due to the global gas outflow at t > tsat, part of the ejecta from each SN may directly escape from Fornax. Sample results from our model are presented and compared with data.

  18. Chemical evolution and life

    Directory of Open Access Journals (Sweden)

    Malaterre Christophe

    2015-01-01

    Full Text Available In research on the origins of life, the concept of “chemical evolution” aims at explaining the transition from non-living matter to living matter. There is however strong disagreement when it comes to defining this concept more precisely, and in particular with reference to a chemical form of Darwinian evolution: for some, chemical evolution is nothing but Darwinian evolution applied to chemical systems before life appeared; yet, for others, it is the type of evolution that happened before natural selection took place, the latter being the birthmark of living systems. In this contribution, I review the arguments defended by each side and show how both views presuppose a dichotomous definition of “life”.

  19. Inflow, Outflow, Yields, and Stellar Population Mixing in Chemical Evolution Models

    Energy Technology Data Exchange (ETDEWEB)

    Andrews, Brett H. [PITT PACC, Department of Physics and Astronomy, University of Pittsburgh, Pittsburgh, PA 15260 (United States); Weinberg, David H.; Schönrich, Ralph; Johnson, Jennifer A., E-mail: andrewsb@pitt.edu [Department of Astronomy, The Ohio State University, 140 West 18th Avenue, Columbus, OH 43210 (United States)

    2017-02-01

    Chemical evolution models are powerful tools for interpreting stellar abundance surveys and understanding galaxy evolution. However, their predictions depend heavily on the treatment of inflow, outflow, star formation efficiency (SFE), the stellar initial mass function, the SN Ia delay time distribution, stellar yields, and stellar population mixing. Using flexCE, a flexible one-zone chemical evolution code, we investigate the effects of and trade-offs between parameters. Two critical parameters are SFE and the outflow mass-loading parameter, which shift the knee in [O/Fe]–[Fe/H] and the equilibrium abundances that the simulations asymptotically approach, respectively. One-zone models with simple star formation histories follow narrow tracks in [O/Fe]–[Fe/H] unlike the observed bimodality (separate high- α and low- α sequences) in this plane. A mix of one-zone models with inflow timescale and outflow mass-loading parameter variations, motivated by the inside-out galaxy formation scenario with radial mixing, reproduces the two sequences better than a one-zone model with two infall epochs. We present [X/Fe]–[Fe/H] tracks for 20 elements assuming three different supernova yield models and find some significant discrepancies with solar neighborhood observations, especially for elements with strongly metallicity-dependent yields. We apply principal component abundance analysis to the simulations and existing data to reveal the main correlations among abundances and quantify their contributions to variation in abundance space. For the stellar population mixing scenario, the abundances of α -elements and elements with metallicity-dependent yields dominate the first and second principal components, respectively, and collectively explain 99% of the variance in the model. flexCE is a python package available at https://github.com/bretthandrews/flexCE.

  20. Inflow, Outflow, Yields, and Stellar Population Mixing in Chemical Evolution Models

    International Nuclear Information System (INIS)

    Andrews, Brett H.; Weinberg, David H.; Schönrich, Ralph; Johnson, Jennifer A.

    2017-01-01

    Chemical evolution models are powerful tools for interpreting stellar abundance surveys and understanding galaxy evolution. However, their predictions depend heavily on the treatment of inflow, outflow, star formation efficiency (SFE), the stellar initial mass function, the SN Ia delay time distribution, stellar yields, and stellar population mixing. Using flexCE, a flexible one-zone chemical evolution code, we investigate the effects of and trade-offs between parameters. Two critical parameters are SFE and the outflow mass-loading parameter, which shift the knee in [O/Fe]–[Fe/H] and the equilibrium abundances that the simulations asymptotically approach, respectively. One-zone models with simple star formation histories follow narrow tracks in [O/Fe]–[Fe/H] unlike the observed bimodality (separate high- α and low- α sequences) in this plane. A mix of one-zone models with inflow timescale and outflow mass-loading parameter variations, motivated by the inside-out galaxy formation scenario with radial mixing, reproduces the two sequences better than a one-zone model with two infall epochs. We present [X/Fe]–[Fe/H] tracks for 20 elements assuming three different supernova yield models and find some significant discrepancies with solar neighborhood observations, especially for elements with strongly metallicity-dependent yields. We apply principal component abundance analysis to the simulations and existing data to reveal the main correlations among abundances and quantify their contributions to variation in abundance space. For the stellar population mixing scenario, the abundances of α -elements and elements with metallicity-dependent yields dominate the first and second principal components, respectively, and collectively explain 99% of the variance in the model. flexCE is a python package available at https://github.com/bretthandrews/flexCE.

  1. Chemical evolution coefficients for the study of galactic evolution

    International Nuclear Information System (INIS)

    Mallik, D.C.V.

    1980-01-01

    A new evaluation of chemical evolution coefficients has been made using recent stellar evolution and nucleosynthesis data. The role of the low and intermediate mass stars in galactic nuclosynthesis has been emphasized. A significant amount of 4 He, 12 C and neutron-rich species is found to be contributed by these stars. Comparison with observed abundances suggests a primary origin of 14 N. The simple model of galactic evolution with the new coefficients has been used to derive the ratio of helium to heavy element enrichment in the Galaxy. The new stellar evolution data do not explain the large value of this ratio that has been determined observationally. (orig.)

  2. Chemical evolution coefficients for the study of galactic evolution

    Energy Technology Data Exchange (ETDEWEB)

    Mallik, D C.V. [Indian Inst. of Astrophysics, Bangalore

    1980-05-01

    A new evaluation of chemical evolution coefficients has been made using recent stellar evolution and nucleosynthesis data. The role of the low and intermediate mass stars in galactic nucleosynthesis has been emphasized. A significant amount of /sup 4/He, /sup 12/C and neutron-rich species is found to be contributed by these stars. Comparison with observed abundances suggests a primary origin of /sup 14/N. The simple model of galactic evolution with the new coefficients has been used to derive the ratio of helium to heavy element enrichment in the Galaxy. The new stellar evolution data do not explain the large value of this ratio that has been determined observationally.

  3. A simple multistage closed-(box+reservoir model of chemical evolution

    Directory of Open Access Journals (Sweden)

    Caimmi R.

    2011-01-01

    Full Text Available Simple closed-box (CB models of chemical evolution are extended on two respects, namely (i simple closed-(box+reservoir (CBR models allowing gas outflow from the box into the reservoir (Hartwick 1976 or gas inflow into the box from the reservoir (Caimmi 2007 with rate proportional to the star formation rate, and (ii simple multistage closed-(box+reservoir (MCBR models allowing different stages of evolution characterized by different inflow or outflow rates. The theoretical differential oxygen abundance distribution (TDOD predicted by the model maintains close to a continuous broken straight line. An application is made where a fictitious sample is built up from two distinct samples of halo stars and taken as representative of the inner Galactic halo. The related empirical differential oxygen abundance distribution (EDOD is represented, to an acceptable extent, as a continuous broken line for two viable [O/H]-[Fe/H] empirical relations. The slopes and the intercepts of the regression lines are determined, and then used as input parameters to MCBR models. Within the errors (-+σ, regression line slopes correspond to a large inflow during the earlier stage of evolution and to low or moderate outflow during the subsequent stages. A possible inner halo - outer (metal-poor bulge connection is also briefly discussed. Quantitative results cannot be considered for applications to the inner Galactic halo, unless selection effects and disk contamination are removed from halo samples, and discrepancies between different oxygen abundance determination methods are explained.

  4. Chemical evolution of the galactic disk

    International Nuclear Information System (INIS)

    Wyse, R.F.G.; Gilmore, G.

    1987-01-01

    The distribution of enriched material in the stars and gas of their Galaxy contains information pertaining to the chemical evolution of the Milky Way from its formation epoch to the present day, and provides general constraints on theories of galaxy formation. The separate stellar components of the Galaxy cannot readily be understood if treated in isolation, but a reasonably self-consistent model for Galactic chemical evolution may be found if one considers together the chemical properties of the extreme spheroid, thick disk and thin disk populations of the Galaxy. The three major stellar components of the Galaxy are characterized by their distinct spatial distributions, metallicity structure, and kinematics, with the newly-identified thick disk being approximately three times more massive than the classical metal-poor, non-rotating extreme spheroid. Stellar evolution in the thick disk straightforwardly provides the desired pre-enrichment for resolution of the thin disk G dwarf problem

  5. Galactic chemical evolution in hierarchical formation models - I. Early-type galaxies in the local Universe

    NARCIS (Netherlands)

    Arrigoni, Matías; Trager, Scott C.; Somerville, Rachel S.; Gibson, Brad K.

    We study the metallicities and abundance ratios of early-type galaxies in cosmological semi-analytic models (SAMs) within the hierarchical galaxy formation paradigm. To achieve this we implemented a detailed galactic chemical evolution model and can now predict abundances of individual elements for

  6. Galactic chemical evolution in hierarchical formation models : I. Early-type galaxies in the local Universe

    NARCIS (Netherlands)

    Arrigoni, Matias; Trager, Scott C.; Somerville, Rachel S.; Gibson, Brad K.

    2010-01-01

    We study the metallicities and abundance ratios of early-type galaxies in cosmological semi-analytic models (SAMs) within the hierarchical galaxy formation paradigm. To achieve this we implemented a detailed galactic chemical evolution model and can now predict abundances of individual elements for

  7. THE CHEMICAL EVOLUTION OF PHOSPHORUS

    International Nuclear Information System (INIS)

    Jacobson, Heather R.; Thanathibodee, Thanawuth; Frebel, Anna; Roederer, Ian U.; Cescutti, Gabriele; Matteucci, Francesca

    2014-01-01

    Phosphorus is one of the few remaining light elements for which little is known about its nucleosynthetic origin and chemical evolution, given the lack of optical absorption lines in the spectra of long-lived FGK-type stars. We have identified a P I doublet in the near-ultraviolet (2135/2136 Å) that is measurable in stars of low metallicity. Using archival Hubble Space Telescope-Space Telescope Imaging Spectrograph spectra, we have measured P abundances in 13 stars spanning –3.3 ≤ [Fe/H] ≤ -0.2, and obtained an upper limit for a star with [Fe/H] ∼ -3.8. Combined with the only other sample of P abundances in solar-type stars in the literature, which spans a range of –1 ≤ [Fe/H] ≤ +0.2, we compare the stellar data to chemical evolution models. Our results support previous indications that massive-star P yields may need to be increased by a factor of a few to match stellar data at all metallicities. Our results also show that hypernovae were important contributors to the P production in the early universe. As P is one of the key building blocks of life, we also discuss the chemical evolution of the important elements to life, C-N-O-P-S, together

  8. Chemical evolution of the early Martian hydrosphere

    International Nuclear Information System (INIS)

    Schaefer, M.W.

    1990-01-01

    The chemical evolution of the early Martian hydrosphere is discussed. The early Martian ocean can be modeled as a body of relatively pure water in equilibrium with a dense carbon dioxide atmosphere. The chemical weathering of lavas, pyroclastic deposits, and impact melt sheets would have the effect of neutralizing the acidity of the juvenile water. As calcium and other cations are added to the water by chemical weathering, they are quickly removed by the precipitation of calcium carbonate and other minerals, forming a deposit of limestone beneath the surface of the ocean. As the atmospheric carbon dioxide pressure and the temperature decrease, the Martian ocean would be completely frozen. Given the scenario for the chemical evolution of the northern lowland plains of Mars, it should be possible to draw a few conclusions about the expected mineralogy and geomorphology of this regions

  9. Chemical evolution of galaxies

    International Nuclear Information System (INIS)

    Pagel, B.E.J.

    1979-01-01

    The chemical evolution of disk galaxies is discussed with special reference to results obtained from studies of the oxygen abundance in H II regions. Normal spirals (including our own) display the by now well known radial abundance gradient, which is discussed on the basis of the simple enrichment model and other models. The Magellanic Clouds, on the other hand, and the barred spiral NGC 1365, have been found to have little or no abundance gradient, implying a very different sort of evolution that may involve large-scale mixing. Finally, the simple model is tested against a number of results in H II regions where the ratio of total mass to mass of residual gas can be estimated. It turns out to fit adequately the Magellanic Clouds and a number of H II regions in the outer parts of spiral galaxies, but in more inner parts it fails, as do more sophisticated models involving infall during the formation of galactic disks that have proved very successful in other respects. (Auth.)

  10. General constraints on the effect of gas flows in the chemical evolution of galaxies

    International Nuclear Information System (INIS)

    Edmunds, M.G.

    1990-01-01

    The basic equations for the chemical evolution of galaxies in which the 'simple' closed box model is modified to allow any form of inflow or outflow are examined. It is found that there are quite general limiting constraints on the effects that such flows can have. Some implications for the actual chemical evolution of galaxies are discussed, and the constraints should also be useful in understanding the behaviour of detailed numerical models of galactic chemical evolution involving gas flows. (author)

  11. Beverton-Holt discrete pest management models with pulsed chemical control and evolution of pesticide resistance

    Science.gov (United States)

    Liang, Juhua; Tang, Sanyi; Cheke, Robert A.

    2016-07-01

    Pest resistance to pesticides is usually managed by switching between different types of pesticides. The optimal switching time, which depends on the dynamics of the pest population and on the evolution of the pesticide resistance, is critical. Here we address how the dynamic complexity of the pest population, the development of resistance and the spraying frequency of pulsed chemical control affect optimal switching strategies given different control aims. To do this, we developed novel discrete pest population growth models with both impulsive chemical control and the evolution of pesticide resistance. Strong and weak threshold conditions which guarantee the extinction of the pest population, based on the threshold values of the analytical formula for the optimal switching time, were derived. Further, we addressed switching strategies in the light of chosen economic injury levels. Moreover, the effects of the complex dynamical behaviour of the pest population on the pesticide switching times were also studied. The pesticide application period, the evolution of pesticide resistance and the dynamic complexity of the pest population may result in complex outbreak patterns, with consequent effects on the pesticide switching strategies.

  12. Galactic chemical evolution: perspectives and prospects

    International Nuclear Information System (INIS)

    Trimble, V.

    1987-01-01

    The first modern, quantitative models of galactic chemical evolution appeared exactly 20 years ago in the PhD dissertation of the late Beatrice M. Tinsley. Such models represent a synthesis of the behavior of the 10 11 or more stars that form over the 10 10 year age of a galaxy like their Milky Way and are vital both for understanding how and why galaxies have the luminosities, colors, and chemical compositions they see now and for interpreting observations of distant galaxies to answer cosmological questions about the size, age, density, inhomogeneities, and geometry of the universe. Since my last status report on the subject, some issues have become much clearer (the distinctness of nucleosynthesis in Type I, low mass, supernovae, from that in Type II's that make pulsars; the importance of galaxy mergers and interactions in triggering bursts of star formation), while others have remained puzzling (the sites of the r and p processes) or newly-surfaced (the nucleosynthetic contributions of pre-galactic massive objects; the nature and roll of dark matter in galaxies). The talk will touch briefly on the past, present, and future of galactic evolution studies

  13. Contributions of type II and Ib/c supernovae to Galactic chemical evolution

    International Nuclear Information System (INIS)

    Sahijpal Sandeep

    2014-01-01

    Type II and Ib/c supernovae (SNe II and Ib/c) have made major stellar nucleosynthetic contributions to the inventories of stable nuclides during chemical evolution of the Galaxy. A case study is performed here with the help of recently developed numerical simulations of Galactic chemical evolution in the solar neighborhood to understand the contributions of SNe II and Ib/c by comparing the stellar nucleosynthetic yields obtained by two leading groups in this field. These stellar nucleosynthetic yields differ in terms of their treatment of stellar evolution and nucleosynthesis. The formulation describing Galactic chemical evolution is developed with the recently revised solar metallicity of ∼0.014. Furthermore, the recent nucleosynthetic yields of stellar models based on the revised solar metallicity are also used. The analysis suggests that it could be difficult to explain, in a self-consistent manner, the various features associated with the elemental evolutionary trends over Galactic timescales by any single adopted stellar nucleosynthetic model that incorporates SNe II and Ib/c

  14. Chemical evolution of the Magellanic Clouds

    Science.gov (United States)

    Barbuy, B.; de Freitas Pacheco, J. A.; Idiart, T.

    We have obtained integrated spectra for 14 clusters in the Magellanic Clouds, on which the spectral indices Hβ, Mg2, Fe5270, Fe5335 were measured. Selecting indices whose behaviour depends essentially on age and metallicity (Hβ and ), together with (B-V) and (V-K) colours, we were able to determine age and metallicities for these clusters, using calibrations based on single stellar population models (Borges et al. 1995). A chemical evolution model which follows a star formation history as indicated by the field population is checked with the age and metallicity data for our sample star clusters.

  15. Chemical evolution of galaxies

    International Nuclear Information System (INIS)

    Pagel, B.E.J.

    1990-01-01

    Initial conditions are probably set by results of Big Bang nucleosynthesis (BBNS) without intervening complications affecting the composition of visible matter so that extrapolation of observed abundances to BBNS products seems fairly secure. Primordial helium and deuterium abundances deduced in this way place upper and lower limits on baryonic density implying that both baryonic and non-baryonic dark matter exist and predicting no more than 3 neutrino flavours as recently confirmed in accelerator experiments. The validity of simple galactic chemical evolution models assumed in extrapolating back to the Big Bang is examined in the light of the frequency distribution of iron or oxygen abundances in the Galactic halo, bulge and disk. (orig.)

  16. Evolution of weak perturbations in gas-solid suspension with chemical reaction

    Energy Technology Data Exchange (ETDEWEB)

    Sharypov, O.V. [Russian Academy of Sciences, Novosibirsk (Russian Federation). Inst. of Thermophysics; Novosibirsk State Univ. (Russian Federation); Anufriev, I.S. [Novosibirsk State Univ. (Russian Federation)

    2013-07-01

    Dynamics of weak finite-amplitude perturbations in two-phase homogeneous medium (gas + solid particles) with non-equilibrium chemical reaction in gas is studied theoretically. Non-linear model of plane perturbation evolution is substantiated. The model takes into account wave-kinetic interaction and dissipation effects, including inter-phase heat and momentum transfer. Conditions for uniform state of the system are analyzed. Non-linear equation describing evolution of plane perturbation is derived under weak dispersion and dissipation effects. The obtained results demonstrate self-organization in the homogeneous system: steady-state periodic structure arises, its period, amplitude and velocity depends on the features of the medium. The dependencies of these parameters on dissipation and chemical kinetics are analyzed.

  17. The mineralogic evolution of the Martian surface through time: Implications from chemical reaction path modeling studies

    Science.gov (United States)

    Plumlee, G. S.; Ridley, W. I.; Debraal, J. D.; Reed, M. H.

    1993-01-01

    Chemical reaction path calculations were used to model the minerals that might have formed at or near the Martian surface as a result of volcano or meteorite impact driven hydrothermal systems; weathering at the Martian surface during an early warm, wet climate; and near-zero or sub-zero C brine-regolith reactions in the current cold climate. Although the chemical reaction path calculations carried out do not define the exact mineralogical evolution of the Martian surface over time, they do place valuable geochemical constraints on the types of minerals that formed from an aqueous phase under various surficial and geochemically complex conditions.

  18. Shallow nitrogen ion implantation: Evolution of chemical state and defect structure in titanium

    Energy Technology Data Exchange (ETDEWEB)

    Manojkumar, P.A., E-mail: manoj@igcar.gov.in [Indira Gandhi Centre for Atomic Research, Kalpakkam 603102 (India); Chirayath, V.A.; Balamurugan, A.K.; Krishna, Nanda Gopala; Ilango, S.; Kamruddin, M.; Amarendra, G.; Tyagi, A.K. [Indira Gandhi Centre for Atomic Research, Kalpakkam 603102 (India); Raj, Baldev [National Institute of Advanced Studies, Bangalore 560 012 (India)

    2016-09-15

    Highlights: • Low energy nitrogen ion implantation in titanium was studied. • Chemical and defect states were analyzed using SIMS, XPS and PAS. • SIMS and depth resolved XPS data showed good agreement. • Depth resolved defect and chemical states information were revealed. • Formation of 3 layers of defect states proposed to fit PAS results. - Abstract: Evolution of chemical states and defect structure in titanium during low energy nitrogen ion implantation by Plasma Immersion Ion Implantation (PIII) process is studied. The underlying process of chemical state evolution is investigated using secondary ion mass spectrometry and X-ray photoelectron spectroscopy. The implantation induced defect structure evolution as a function of dose is elucidated using variable energy positron annihilation Doppler broadening spectroscopy (PAS) and the results were corroborated with chemical state. Formation of 3 layers of defect state was modeled to fit PAS results.

  19. Chemical Evolution of a Protoplanetary Disk

    Science.gov (United States)

    Semenov, Dmitry A.

    2011-12-01

    In this paper we review recent progress in our understanding of the chemical evolution of protoplanetary disks. Current observational constraints and theoretical modeling on the chemical composition of gas and dust in these systems are presented. Strong variations of temperature, density, high-energy radiation intensities in these disks, both radially and vertically, result in a peculiar disk chemical structure, where a variety of processes are active. In hot, dilute and heavily irradiated atmosphere only the most photostable simple radicals and atoms and atomic ions exist, formed by gas-phase processes. Beneath the atmosphere a partly UV-shielded, warm molecular layer is located, where high-energy radiation drives rich ion-molecule and radical-radical chemistry, both in the gas phase and on dust surfaces. In a cold, dense, dark disk midplane many molecules are frozen out, forming thick icy mantles where surface chemistry is active and where complex polyatomic (organic) species are synthesized. Dynamical processes affect disk chemical composition by enriching it in abundances of complex species produced via slow surface processes, which will become detectable with ALMA.

  20. Stochastic evolution of refractory interstellar dust during the chemical evolution of a two-phase interstellar medium

    International Nuclear Information System (INIS)

    Liffman, K.; Clayton, D.D.

    1989-01-01

    The evolution course of refractory interstellar dust during the chemical evolution of a two-phase interstellar medium (ISM) is studied using a simple model of the chemical evolution of ISM. It is assumed that, in this medium, the stars are born in molecular clouds, but new nucleosynthesis products and stellar return are entered into a complementary diffuse medium; the well-mixed matter of each interstellar phase is repeatedly cycled stochastically through the complementary phase and back. The dust is studied on a particle-by-particle bases as it is sputtered by shock waves in the diffuse medium, accretes an amorphous mantle of gaseous refractory atoms while its local medium joins the molecular cloud medium, and encounters the possibility of astration within molecular clouds. Results are presented relevant to the size spectrum of accreted mantles, its age spectrum and the distinction among its several lifetimes, depletion factors of refractory atoms in the diffuse gas, and isotopic anomalies. 26 refs

  1. Chemical effects of ionizing radiation and sonic energy in the context of chemical evolution

    International Nuclear Information System (INIS)

    Negron Mendoza, A.; Albarran, G.

    1992-01-01

    Ionizing radiation and sonic energy are considered as sources for chemical evolution processes. These sources have still a modest place in the interdisciplinary approach for the prebiological synthesis of organic compounds. Studies in Radiation Chemistry and Sonochemistry can provide a deeper insight into the chemical processes that may have importance for prebiotic chemistry. The present work concerns the analysis of some chemical reactions induced by ionizing radiation or cavitation in aqueous media that may be relevant to chemical evolution studies. (author)

  2. Chemical evolution of two-component galaxies. II

    International Nuclear Information System (INIS)

    Caimmi, R.

    1978-01-01

    In order to confirm and refine the results obtained in a previous paper the chemical evolution of two-component (spheroid + disk) galaxies is derived rejecting the instantaneous recycling approximation, by means of numerical computations, accounting for (i) the collapse phase of the gas, assumed to be uniform in density and composition, and (ii) a birth-rate stellar function. Computations are performed relatively to the solar neighbourhood and to model galaxies which closely resemble the real morphological sequence: in both cases, numerical results are compared with analytical ones. The numerical models of this paper constitute a first-order approximation, while higher order approximations could be made by rejecting the hypothesis of uniform density and composition, and making use of detailed dynamical models. (Auth.)

  3. Isotopic anomalies - chemical memory of Galactic evolution

    International Nuclear Information System (INIS)

    Clayton, D.D.

    1988-01-01

    New mechanisms for the chemical memory of isotopic anomalies are proposed which are based on the temporal change during the chemical evolution of the Galaxy of the isotopic composition of the mean ejecta from stars. Because of the differing temporal evolution of primary and secondary products of nucleosynthesis, the isotopic composition of the bulk interstellar medium changes approximately linearly with time, and thus any dust component having an age different from that of average dust will be isotopically anomalous. Special attention is given to C, O, Mg, Si, and isotopically heavy average-stellar condensates of SiC. 20 references

  4. Using Star Clusters as Tracers of Star Formation and Chemical Evolution: The Chemical Enrichment History of the Large Magellanic Cloud

    Science.gov (United States)

    Chilingarian, Igor V.; Asa’d, Randa

    2018-05-01

    The star formation (SFH) and chemical enrichment (CEH) histories of Local Group galaxies are traditionally studied by analyzing their resolved stellar populations in a form of color–magnitude diagrams obtained with the Hubble Space Telescope. Star clusters can be studied in integrated light using ground-based telescopes to much larger distances. They represent snapshots of the chemical evolution of their host galaxy at different ages. Here we present a simple theoretical framework for the chemical evolution based on the instantaneous recycling approximation (IRA) model. We infer a CEH from an SFH and vice versa using observational data. We also present a more advanced model for the evolution of individual chemical elements that takes into account the contribution of supernovae type Ia. We demonstrate that ages, iron, and α-element abundances of 15 star clusters derived from the fitting of their integrated optical spectra reliably trace the CEH of the Large Magellanic Cloud obtained from resolved stellar populations in the age range 40 Myr age–metallicity relation. Moreover, the present-day total gas mass of the LMC estimated by the IRA model (6.2× {10}8 {M}ȯ ) matches within uncertainties the observed H I mass corrected for the presence of molecular gas (5.8+/- 0.5× {10}8 {M}ȯ ). We briefly discuss how our approach can be used to study SFHs of galaxies as distant as 10 Mpc at the level of detail that is currently available only in a handful of nearby Milky Way satellites. .

  5. Modeling risk evolution of digestive tract functional violations when exposed to chemical environmental factors

    Directory of Open Access Journals (Sweden)

    M.R. Kamaltdinov

    2015-06-01

    Full Text Available Modern methods of health risk assessment are based on the representation of individual and public health as a dynamic process of “evolution”, which describes a continuous course of negative (and positive changes in the condition of the body. The article presents a conceptual diagram of multilevel health risk evolution modeling under the influence of environmental factors. The main aspects associated with the simulation of digestive processes in the “meso level” are considered. Some results of solving the problem of the flow in the digestive tract antroduodenal area taken into account tract motility. Further development ways of the model are outlines – account of biochemical reactions, secretory and absorptive functions tract. The proposed approach will enable not only to predict the risk of digestive system functional disorders, but also take into account basic physiological processes, mechanisms of income, distribution, excretion of chemicals.

  6. Chemical evolution of the Earth: Equilibrium or disequilibrium process?

    Science.gov (United States)

    Sato, M.

    1985-01-01

    To explain the apparent chemical incompatibility of the Earth's core and mantle or the disequilibrium process, various core forming mechanisms have been proposed, i.e., rapid disequilibrium sinking of molten iron, an oxidized core or protocore materials, and meteorite contamination of the upper mantle after separation from the core. Adopting concepts used in steady state thermodynamics, a method is devised for evaluating how elements should distribute stable in the Earth's interior for the present gradients of temperature, pressure, and gravitational acceleration. Thermochemical modeling gives useful insights into the nature of chemical evolution of the Earth without overly speculative assumptions. Further work must be done to reconcile siderophile elements, rare gases, and possible light elements in the outer core.

  7. Modelling stratospheric chemistry in a global three-dimensional chemical transport model

    Energy Technology Data Exchange (ETDEWEB)

    Rummukainen, M [Finnish Meteorological Inst., Sodankylae (Finland). Sodankylae Observatory

    1996-12-31

    Numerical modelling of atmospheric chemistry aims to increase the understanding of the characteristics, the behavior and the evolution of atmospheric composition. These topics are of utmost importance in the study of climate change. The multitude of gases and particulates making up the atmosphere and the complicated interactions between them affect radiation transfer, atmospheric dynamics, and the impacts of anthropogenic and natural emissions. Chemical processes are fundamental factors in global warming, ozone depletion and atmospheric pollution problems in general. Much of the prevailing work on modelling stratospheric chemistry has so far been done with 1- and 2-dimensional models. Carrying an extensive chemistry parameterisation in a model with high spatial and temporal resolution is computationally heavy. Today, computers are becoming powerful enough to allow going over to 3-dimensional models. In order to concentrate on the chemistry, many Chemical Transport Models (CTM) are still run off-line, i.e. with precalculated and archived meteorology and radiation. In chemistry simulations, the archived values drive the model forward in time, without interacting with the chemical evolution. This is an approach that has been adopted in stratospheric chemistry modelling studies at the Finnish Meteorological Institute. In collaboration with the University of Oslo, a development project was initiated in 1993 to prepare a stratospheric chemistry parameterisation, fit for global 3-dimensional modelling. This article presents the parameterisation approach. Selected results are shown from basic photochemical simulations

  8. Modelling stratospheric chemistry in a global three-dimensional chemical transport model

    Energy Technology Data Exchange (ETDEWEB)

    Rummukainen, M. [Finnish Meteorological Inst., Sodankylae (Finland). Sodankylae Observatory

    1995-12-31

    Numerical modelling of atmospheric chemistry aims to increase the understanding of the characteristics, the behavior and the evolution of atmospheric composition. These topics are of utmost importance in the study of climate change. The multitude of gases and particulates making up the atmosphere and the complicated interactions between them affect radiation transfer, atmospheric dynamics, and the impacts of anthropogenic and natural emissions. Chemical processes are fundamental factors in global warming, ozone depletion and atmospheric pollution problems in general. Much of the prevailing work on modelling stratospheric chemistry has so far been done with 1- and 2-dimensional models. Carrying an extensive chemistry parameterisation in a model with high spatial and temporal resolution is computationally heavy. Today, computers are becoming powerful enough to allow going over to 3-dimensional models. In order to concentrate on the chemistry, many Chemical Transport Models (CTM) are still run off-line, i.e. with precalculated and archived meteorology and radiation. In chemistry simulations, the archived values drive the model forward in time, without interacting with the chemical evolution. This is an approach that has been adopted in stratospheric chemistry modelling studies at the Finnish Meteorological Institute. In collaboration with the University of Oslo, a development project was initiated in 1993 to prepare a stratospheric chemistry parameterisation, fit for global 3-dimensional modelling. This article presents the parameterisation approach. Selected results are shown from basic photochemical simulations

  9. Chemical evolution of Local Group dwarf galaxies in a cosmological context - I. A new modelling approach and its application to the Sculptor dwarf spheroidal galaxy

    Science.gov (United States)

    Romano, Donatella; Starkenburg, Else

    2013-09-01

    We present a new approach for chemical evolution modelling, specifically designed to investigate the chemical properties of dwarf galaxies in a full cosmological framework. In particular, we focus on the Sculptor dwarf spheroidal galaxy, for which a wealth of observational data exists, as a test bed for our model. We select four candidate Sculptor-like galaxies from the satellite galaxy catalogue generated by implementation of a version of the Munich semi-analytic model for galaxy formation on the level 2 Aquarius dark matter simulations and use the mass assembly and star formation histories predicted for these four systems as an input for the chemical evolution code. We follow explicitly the evolution of several chemical elements, both in the cold gas out of which the stars form and in the hot medium residing in the halo. We take into account in detail the lifetimes of stars of different initial masses, the distribution of the delay times for Type Ia supernova explosions and the dependence of the stellar yields from the initial metallicity of the stars. We allow large fractions of metals to be deposited into the hot phase, either directly as stars die or through reheated gas flows powered by supernova explosions. We find that, in order to reproduce both the observed metallicity distribution function and the observed abundance ratios of long-lived stars of Sculptor, large fractions of the reheated metals must never re-enter regions of active star formation. With this prescription, all the four analogues to the Sculptor dwarf spheroidal galaxy extracted from the simulated satellites catalogue on the basis of luminosity and stellar population ages are found to reasonably match the detailed chemical properties of real Sculptor stars. However, all model galaxies do severely underestimate the fraction of very metal poor stars observed in Sculptor. Our analysis thus sets further constraints on the semi-analytical models and, at large, on possible metal enrichment

  10. The Chemical Evolution of Phosphorus

    Science.gov (United States)

    Jacobson, Heather R.; Thanathibodee, Thanawuth; Frebel, Anna; Roederer, Ian U.; Cescutti, Gabriele; Matteucci, Francesca

    2014-12-01

    Phosphorus is one of the few remaining light elements for which little is known about its nucleosynthetic origin and chemical evolution, given the lack of optical absorption lines in the spectra of long-lived FGK-type stars. We have identified a P I doublet in the near-ultraviolet (2135/2136 Å) that is measurable in stars of low metallicity. Using archival Hubble Space Telescope-Space Telescope Imaging Spectrograph spectra, we have measured P abundances in 13 stars spanning -3.3 production in the early universe. As P is one of the key building blocks of life, we also discuss the chemical evolution of the important elements to life, C-N-O-P-S, together. Based on observations made with the NASA/ESA Hubble Space Telescope, obtained at the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy, Inc., under NASA contract NAS 5-26555. This work is supported through program AR-13246. Other portions of this work are based on data gathered with the 6.5 m Magellan Telescopes located at Las Campanas Observatory, Chile, and the McDonald Observatory of the University of Texas at Austin.

  11. CHEMICAL EVOLUTION

    Energy Technology Data Exchange (ETDEWEB)

    Calvin, Melvin

    1965-06-01

    How did life come to be on the surface of the earth? Darwin himself recognized that his basic idea of evolution by variation and natural selection must be a continuous process extending backward in time through that period in which the first living things arose and into the period of 'Chemical Evolution' which preceded it. We are approaching the examination of these events by two routes. One is to seek for evidence in the ancient rocks of the earth which were laid down prior to that time in which organisms capable of leaving their skeletons in the rocks to be fossilized were in existence. This period is sometime prior to approximately 600 million years ago. The earth is believed to have taken its present form approximately 4700 million years ago. We have found in rocks whose age is about 1000 million years certain organic molecules which are closely related to the green pigment of plants, chlorophyll. This seems to establish that green plants were already fluorishing prior to that time. We have now found in rocks of still greater age, namely, 2500 million years, the same kinds of molecules mentioned above which can be attributed to the presence of living organisms. If these molecules are as old as the rocks, we have thus shortened the time available for the generation of the complex biosynthetic sequences which give rise to these specific hydrocarbons (polyisoprenoids) to less than 2000 million years.

  12. Geochemical modelling of groundwater evolution using chemical equilibrium codes

    International Nuclear Information System (INIS)

    Pitkaenen, P.; Pirhonen, V.

    1991-01-01

    Geochemical equilibrium codes are a modern tool in studying interaction between groundwater and solid phases. The most common used programs and application subjects are shortly presented in this article. The main emphasis is laid on the approach method of using calculated results in evaluating groundwater evolution in hydrogeological system. At present in geochemical equilibrium modelling also kinetic as well as hydrologic constrains along a flow path are taken into consideration

  13. Relations between the galactic evolution and the stellar evolution

    International Nuclear Information System (INIS)

    Audouze, J.

    1984-01-01

    After a quick definition of the galactic evolution and a summary of the basic ingredients (namely the abundances of the chemical elements observed in different astrophysical sites), the parameters directly related to the stellar evolution which govern the galactic evolution are outlined. They are the rates of star formation, the initial mass functions and the various nucleosynthetic yields. The 'classical' models of chemical evolution of galaxies are then briefly recalled. Finally, attention is drawn to three recent contributions concerning both the galactic evolution and the stellar evolution. They are (i) some prediction of the rate of star formation for low mass stars made from the planetary nebula abundance distribution (ii) the chemical evolution of C, O and Fe and (iii) the chemical evolution of the galactic interstellar medium. (Auth.)

  14. Chemical evolution studies: the radiolysis and thermal decomposition of malonic acid

    International Nuclear Information System (INIS)

    Cruz-Castaneda, J.; Negron-Mendoza, A.; Heredia, A.; Ramos-Bernal, S.; Villafane-Barajas, S.; Frias, D.; Colin-Garcia, M.

    2015-01-01

    In the context of chemical evolution a simulation of a hydrothermal vent was performed. The thermolysis and radiolysis of malonic acid in aqueous solution were studied. The thermolysis was done by heating the samples (95 deg C) and radiolysis using gamma radiation. Products were identified by gas chromatography and gas chromatography-mass spectrometry. The thermal treatment produced acetic acid and CO 2 . The radiolysis experiments yield carbon dioxide, acetic acid, and di- and tricarboxylic acids. A theoretical model of the chemical process occurring under irradiation was developed; this was able to reproduce formation of products and the consumption of malonic acid. (author)

  15. Effects of main-sequence mass loss on stellar and galactic chemical evolution

    International Nuclear Information System (INIS)

    Guzik, J.A.

    1988-01-01

    L.A. Willson, G.H. Bowen and C. Struck-Marcell have proposed that 1 to 3 solar mass stars may experience evolutionarily significant mass loss during the early part of their main-sequence phase. The suggested mass-loss mechanism is pulsation, facilitated by rapid rotation. Initial mass-loss rates may be as large as several times 10 -9 M mass of sun/yr, diminishing over several times 10 8 years. The author attempts to test this hypothesis by comparing some theoretical implications with observations. Three areas are addressed: Solar models, cluster HR diagrams, and galactic chemical evolution. Mass-losing solar models were evolved that match the Sun's luminosity and radius at its present age. The most extreme viable models have initial mass 2.0 M 0 , and mass-loss rates decreasing exponentially over 2-3 x 10 8 years. Evolution calculations incorporating main-sequence mass loss were completed for a grid of models with initial masses 1.25 to 2.0 M mass of sun and mass loss timescales 0.2 to 2.0 Gry. Cluster HR diagrams synthesized with these models confirm the potential for the hypothesis to explain observed spreads or bifurcations in the upper main sequence, blue stragglers, anomalous giants, and poor fits of main-sequence turnoffs by standard isochrones. Simple closed galactic chemical evolution models were used to test the effects of main-sequence mass loss on the F and G dwarf distribution. Stars between 3.0 M mass of sun and a metallicity-dependent lower mass are assumed to lose mass. The models produce a 30 to 60% increase in the stars to stars-plus-remnants ratio, with fewer early-F dwarfs and many more late-F dwarfs remaining on the main sequence to the present

  16. The evolution of plant chemical defence - new roles for hydroxynitrile glucosides in Lotus japonicus

    DEFF Research Database (Denmark)

    Knudsen, Camilla

    Plants are sessile organisms well-known to produce a vast array of chemical compounds of which many are used in chemical defence against herbivores and pathogens. The biosynthesis of these plant chemical defence compounds poses a considerable risk of self-toxicity for the plant itself. Several...... on hydroxynitrile glucoside metabolism in the legume model plant Lotus japonicus. Lotus japonicus produces both cyanogenic and non-cyanogenic hydroxynitrile glucosides as chemical defence compounds. The cyanogenic glucosides linamarin and lotaustralin are stored in the cell vacuole as inactive glycosides and, upon...... function and evolution. Further, it contributes to our understanding of the formation and role of biosynthetic gene clusters in plant chemical defence. The bifurcation in hydroxynitrile glucoside biosynthesis and catabolism observed in Lotus japonicus makes it a very suitable model system to study...

  17. Model abstraction addressing long-term simulations of chemical degradation of large-scale concrete structures

    International Nuclear Information System (INIS)

    Jacques, D.; Perko, J.; Seetharam, S.; Mallants, D.

    2012-01-01

    This paper presents a methodology to assess the spatial-temporal evolution of chemical degradation fronts in real-size concrete structures typical of a near-surface radioactive waste disposal facility. The methodology consists of the abstraction of a so-called full (complicated) model accounting for the multicomponent - multi-scale nature of concrete to an abstracted (simplified) model which simulates chemical concrete degradation based on a single component in the aqueous and solid phase. The abstracted model is verified against chemical degradation fronts simulated with the full model under both diffusive and advective transport conditions. Implementation in the multi-physics simulation tool COMSOL allows simulation of the spatial-temporal evolution of chemical degradation fronts in large-scale concrete structures. (authors)

  18. THE INFLUENCE OF RADIAL STELLAR MIGRATION ON THE CHEMICAL EVOLUTION OF THE MILKY WAY

    Energy Technology Data Exchange (ETDEWEB)

    Wang Yue; Zhao Gang, E-mail: gzhao@nao.cas.cn [Key Laboratory of Optical Astronomy, National Astronomical Observatories, Chinese Academy of Sciences, Beijing 100012 (China)

    2013-05-20

    Stellar migration is an important dynamical process in the Galactic disk. Here we model radial stellar migration in the Galactic disk with an analytical method, then add it to a detailed Galactic chemical evolution model to study the influence of radial stellar migration on the chemical evolution of the Milky Way, especially for the abundance gradients. We found that the radial stellar migration in the Galactic disk can make the profile of the G-dwarf metallicity distribution of the solar neighborhood taller and narrower, and thus it becomes another solution to the ''G-dwarf problem''. It can also scatter the age-metallicity relation. However, after migration, the abundance distributions along the Galactic radius do not change much; namely, the abundance gradients would not be flattened by the radial stellar migration, which is different from the predictions of many theoretical works. However, it can flatten the radial gradients of the mean chemical abundance of stars, and older stars possess flatter abundance gradients than younger stars. The most significant effect of radial stellar migration on the chemical abundance is that at a certain position it scatters the abundance of stars from a relatively concentrated value to a range.

  19. An integrated fluid-chemical model towards modeling the formation of intra-luminal thrombus in abdominal aortic aneurysms

    Directory of Open Access Journals (Sweden)

    Jacopo eBiasetti

    2012-07-01

    Full Text Available Abdominal Aortic Aneurysms (AAAs are frequently characterized by the presenceof an Intra-Luminal Thrombus (ILT known to influence biochemically and biomechanicallytheir evolution. ILT progression mechanism is still unclear and little is known regardingthe impact on this mechanism of the chemical species transported by blood flow.Chemical agonists and antagonists of platelets activation, aggregation, and adhesion andthe proteins involved in the coagulation cascade (CC may play an important role in ILTdevelopment. Starting from this assumption, the evolution of chemical species involvedin the CC, their relation to coherent vortical structures (VSs and their possible effect onILT evolution have been studied. To this end a fluido-chemical model that simulates theCC through a series of convection-diffusion-reaction (CDR equations has been developed.The model involves plasma-phase and surface bound enzymes and zymogens, and includesboth plasma-phase and membrane-phase reactions. Blood is modeled as a non-Newtonianincompressible fluid. VSs convect thrombin in the domain and lead to the high concentration observed in the distal portion of the AAA. This finding is in line with the clinicalobservations showing that the thickest ILT is usually seen in the distal AAA region. Theproposed model, due to its ability to couple the fluid and chemical domains, provides anintegrated mechanochemical picture that potentially could help unveil mechanisms of ILTformation and development.

  20. An integrated fluid-chemical model toward modeling the formation of intra-luminal thrombus in abdominal aortic aneurysms.

    Science.gov (United States)

    Biasetti, Jacopo; Spazzini, Pier Giorgio; Swedenborg, Jesper; Gasser, T Christian

    2012-01-01

    Abdominal Aortic Aneurysms (AAAs) are frequently characterized by the presence of an Intra-Luminal Thrombus (ILT) known to influence their evolution biochemically and biomechanically. The ILT progression mechanism is still unclear and little is known regarding the impact of the chemical species transported by blood flow on this mechanism. Chemical agonists and antagonists of platelets activation, aggregation, and adhesion and the proteins involved in the coagulation cascade (CC) may play an important role in ILT development. Starting from this assumption, the evolution of chemical species involved in the CC, their relation to coherent vortical structures (VSs) and their possible effect on ILT evolution have been studied. To this end a fluid-chemical model that simulates the CC through a series of convection-diffusion-reaction (CDR) equations has been developed. The model involves plasma-phase and surface-bound enzymes and zymogens, and includes both plasma-phase and membrane-phase reactions. Blood is modeled as a non-Newtonian incompressible fluid. VSs convect thrombin in the domain and lead to the high concentration observed in the distal portion of the AAA. This finding is in line with the clinical observations showing that the thickest ILT is usually seen in the distal AAA region. The proposed model, due to its ability to couple the fluid and chemical domains, provides an integrated mechanochemical picture that potentially could help unveil mechanisms of ILT formation and development.

  1. On the transition period from chemical to biological evolution

    International Nuclear Information System (INIS)

    Chela-Flores, J.

    1991-06-01

    We discuss the consequences of the hypothesis that biological evolution was contemporary with an important event in chemical evolution, namely, the induction of a small chiral bias by the electroweak neutral interaction, amplified by the Salam enhancement factor, which we discuss in terms of familiar crystallographic terms. (author). 18 refs, 3 tabs

  2. PROTOPLANETARY DISK STRUCTURE WITH GRAIN EVOLUTION: THE ANDES MODEL

    International Nuclear Information System (INIS)

    Akimkin, V.; Wiebe, D.; Pavlyuchenkov, Ya.; Zhukovska, S.; Semenov, D.; Henning, Th.; Vasyunin, A.; Birnstiel, T.

    2013-01-01

    We present a self-consistent model of a protoplanetary disk: 'ANDES' ('AccretioN disk with Dust Evolution and Sedimentation'). ANDES is based on a flexible and extendable modular structure that includes (1) a 1+1D frequency-dependent continuum radiative transfer module, (2) a module to calculate the chemical evolution using an extended gas-grain network with UV/X-ray-driven processes and surface reactions, (3) a module to calculate the gas thermal energy balance, and (4) a 1+1D module that simulates dust grain evolution. For the first time, grain evolution and time-dependent molecular chemistry are included in a protoplanetary disk model. We find that grain growth and sedimentation of large grains onto the disk midplane lead to a dust-depleted atmosphere. Consequently, dust and gas temperatures become higher in the inner disk (R ∼ 50 AU), in comparison with the disk model with pristine dust. The response of disk chemical structure to the dust growth and sedimentation is twofold. First, due to higher transparency a partly UV-shielded molecular layer is shifted closer to the dense midplane. Second, the presence of big grains in the disk midplane delays the freeze-out of volatile gas-phase species such as CO there, while in adjacent upper layers the depletion is still effective. Molecular concentrations and thus column densities of many species are enhanced in the disk model with dust evolution, e.g., CO 2 , NH 2 CN, HNO, H 2 O, HCOOH, HCN, and CO. We also show that time-dependent chemistry is important for a proper description of gas thermal balance.

  3. Modelling Long-Term Evolution of Cementitious Materials Used in Waste Disposal

    International Nuclear Information System (INIS)

    Jacques, D.; Perko, J.; Seetharam, S.; Govaerts, J.; Mallants, D.

    2013-01-01

    This report summarizes the latest developments at SCK-CEN in modelling long-term evolution of cementitious materials used as engineered barriers in waste disposal. In a first section chemical degradation of concrete during leaching with rain and soil water types is discussed. The geochemical evolution of concrete thus obtained forms the basis for all further modelling. Next we show how the leaching model is coupled with a reactive transport module to determine leaching of cement minerals under diffusive or advective boundary conditions. The module also contains a simplified microstructural model from which hydraulic and transport properties of concrete may be calculated dynamically. This coupled model is simplified, i.e. abstracted prior to being applied to large-scale concrete structures typical of a near-surface repository. Both the original and simplified models are then used to calculate the evolution of hydraulic, transport, and chemical properties of concrete. Characteristic degradation states of concrete are further linked to distribution ratios that describe sorption onto hardened cement via a linear and reversible sorption process. As concrete degrades and pH drops the distribution ratios are continuously updated. We have thus integrated all major chemical and physical concrete degradation processes into one simulator for a particular scale of interest. Two simulators are used: one that can operate at relatively small spatial scales using all process details and another one which simulates concrete degradation at the scale of the repository but with a simplified cement model representation. (author)

  4. Gas Removal in the Ursa Minor Galaxy: Linking Hydrodynamics and Chemical Evolution Models

    Energy Technology Data Exchange (ETDEWEB)

    Caproni, Anderson; Lanfranchi, Gustavo Amaral; Baio, Gabriel Henrique Campos; Kowal, Grzegorz [Núcleo de Astrofísica Teórica, Universidade Cruzeiro do Sul, R. Galvão Bueno 868, Liberdade, 01506-000, São Paulo, SP (Brazil); Falceta-Gonçalves, Diego, E-mail: anderson.caproni@cruzeirodosul.edu.br [Escola de Artes, Ciências e Humanidades, Universidade de São Paulo, Rua Arlindo Bettio 1000, CEP 03828-000 São Paulo (Brazil)

    2017-04-01

    We present results from a non-cosmological, three-dimensional hydrodynamical simulation of the gas in the dwarf spheroidal galaxy Ursa Minor. Assuming an initial baryonic-to-dark-matter ratio derived from the cosmic microwave background radiation, we evolved the galactic gas distribution over 3 Gyr, taking into account the effects of the types Ia and II supernovae. For the first time, we used in our simulation the instantaneous supernovae rates derived from a chemical evolution model applied to spectroscopic observational data of Ursa Minor. We show that the amount of gas that is lost in this process is variable with time and radius, being the highest rates observed during the initial 600 Myr in our simulation. Our results indicate that types Ia and II supernovae must be essential drivers of the gas loss in Ursa Minor galaxy (and probably in other similar dwarf galaxies), but it is ultimately the combination of galactic winds powered by these supernovae and environmental effects (e.g., ram-pressure stripping) that results in the complete removal of the gas content.

  5. Chemical Evolution of Groundwater Near a Sinkhole Lake, Northern Florida: 2. Chemical Patterns, Mass Transfer Modeling, and Rates of Mass Transfer Reactions

    Science.gov (United States)

    Katz, Brian G.; Plummer, L. Niel; Busenberg, Eurybiades; Revesz, Kinga M.; Jones, Blair F.; Lee, Terrie M.

    1995-06-01

    Chemical patterns along evolutionary groundwater flow paths in silicate and carbonate aquifers were interpreted using solute tracers, carbon and sulfur isotopes, and mass balance reaction modeling for a complex hydrologic system involving groundwater inflow to and outflow from a sinkhole lake in northern Florida. Rates of dominant reactions along defined flow paths were estimated from modeled mass transfer and ages obtained from CFC-modeled recharge dates. Groundwater upgradient from Lake Barco remains oxic as it moves downward, reacting with silicate minerals in a system open to carbon dioxide (CO2), producing only small increases in dissolved species. Beneath and downgradient of Lake Barco the oxic groundwater mixes with lake water leakage in a highly reducing, silicate-carbonate mineral environment. A mixing model, developed for anoxic groundwater downgradient from the lake, accounted for the observed chemical and isotopic composition by combining different proportions of lake water leakage and infiltrating meteoric water. The evolution of major ion chemistry and the 13C isotopic composition of dissolved carbon species in groundwater downgradient from the lake can be explained by the aerobic oxidation of organic matter in the lake, anaerobic microbial oxidation of organic carbon, and incongruent dissolution of smectite minerals to kaolinite. The dominant process for the generation of methane was by the CO2 reduction pathway based on the isotopic composition of hydrogen (δ2H(CH4) = -186 to -234‰) and carbon (δ13C(CH4) = -65.7 to -72.3‰). Rates of microbial metabolism of organic matter, estimated from the mass transfer reaction models, ranged from 0.0047 to 0.039 mmol L-1 yr-1 for groundwater downgradient from the lake.

  6. Effects of Main-Sequence Mass Loss on Stellar and Galactic Chemical Evolution.

    Science.gov (United States)

    Guzik, Joyce Ann

    1988-06-01

    L. A. Willson, G. H. Bowen and C. Struck -Marcell have proposed that 1 to 3 solar mass stars may experience evolutionarily significant mass loss during the early part of their main-sequence phase. The suggested mass-loss mechanism is pulsation, facilitated by rapid rotation. Initial mass-loss rates may be as large as several times 10^{-9}M o/yr, diminishing over several times 10^8 years. We attempted to test this hypothesis by comparing some theoretical implications with observations. Three areas are addressed: Solar models, cluster HR diagrams, and galactic chemical evolution. Mass-losing solar models were evolved that match the Sun's luminosity and radius at its present age. The most extreme viable models have initial mass 2.0 M o, and mass-loss rates decreasing exponentially over 2-3 times 10^8 years. Compared to a constant -mass model, these models require a reduced initial ^4He abundance, have deeper envelope convection zones and higher ^8B neutrino fluxes. Early processing of present surface layers at higher interior temperatures increases the surface ^3He abundance, destroys Li, Be and B, and decreases the surface C/N ratio following first dredge-up. Evolution calculations incorporating main-sequence mass loss were completed for a grid of models with initial masses 1.25 to 2.0 Mo and mass loss timescales 0.2 to 2.0 Gyr. Cluster HR diagrams synthesized with these models confirm the potential for the hypothesis to explain observed spreads or bifurcations in the upper main sequence, blue stragglers, anomalous giants, and poor fits of main-sequence turnoffs by standard isochrones. Simple closed galactic chemical evolution models were used to test the effects of main-sequence mass loss on the F and G dwarf distribution. Stars between 3.0 M o and a metallicity -dependent lower mass are assumed to lose mass. The models produce a 30 to 60% increase in the stars to stars-plus -remnants ratio, with fewer early-F dwarfs and many more late-F dwarfs remaining on the main

  7. SURFACE AND LIGHTNING SOURCES OF NITROGEN OXIDES OVER THE UNITED STATES: MAGNITUDES, CHEMICAL EVOLUTION, AND OUTFLOW

    Science.gov (United States)

    We use observations from two aircraft during the ICARTT campaign over the eastern United States and North Atlantic during summer 2004, interpreted with a global 3-D model of tropospheric chemistry (GEOS-Chem) to test current understanding of regional sources, chemical evolution...

  8. Thermal and Chemical Evolution of Collapsing Filaments

    Energy Technology Data Exchange (ETDEWEB)

    Gray, William J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Scannapieco, Evan [Arizona State Univ., Mesa, AZ (United States). School of Earth and Space Exploration

    2013-01-15

    Intergalactic filaments form the foundation of the cosmic web that connect galaxies together, and provide an important reservoir of gas for galaxy growth and accretion. Here we present very high resolution two-dimensional simulations of the thermal and chemical evolution of such filaments, making use of a 32 species chemistry network that tracks the evolution of key molecules formed from hydrogen, oxygen, and carbon. We study the evolution of filaments over a wide range of parameters including the initial density, initial temperature, strength of the dissociating UV background, and metallicity. In low-redshift, Z ≈ 0.1Z filaments, the evolution is determined completely by the initial cooling time. If this is sufficiently short, the center of the filament always collapses to form dense, cold core containing a substantial fraction of molecules. In high-redshift, Z = 10-3Z filaments, the collapse proceeds much more slowly. This is due mostly to the lower initial temperatures, which leads to a much more modest increase in density before the atomic cooling limit is reached, making subsequent molecular cooling much less efficient. Finally, we study how the gravitational potential from a nearby dwarf galaxy affects the collapse of the filament and compare this to NGC 5253, a nearby starbusting dwarf galaxy thought to be fueled by the accretion of filament gas. In contrast to our fiducial case, a substantial density peak forms at the center of the potential. This peak evolves faster than the rest of the filament due to the increased rate at which chemical species form and cooling occur. We find that we achieve similar accretion rates as NGC 5253, but our two-dimensional simulations do not recover the formation of the giant molecular clouds that are seen in radio observations.

  9. Chemical Evolution of Ozone and Its Precursors in Asian Pacific Rim Outflow During TRACE-P

    Science.gov (United States)

    Hamlin, A.; Crawford, J.; Olson, J.; Pippin, M.; Avery, M.; Sachse, G.; Barrick, J.; Blake, D.; Tan, D.; Sandholm, S.; Kondo, Y.; Singh, H.; Eisele, F.; Zondlo, M.; Flocke, F.; Talbot, R.

    2002-12-01

    During NASA's GTE/TRACE-P (Transport and Chemical Evolution over the Pacific) mission, a widespread stagnant pollution layer was observed between 2 and 4 km over the central Pacific. In this region, high levels of O3 (70~ppbv), CO (210~ppbv), and NOx (130~pptv) were observed. Back trajectories suggest this airmass had been rapidly transported from the Asian coast near the Yellow Sea to the central Pacific where it underwent subsidence. The chemical evolution of ozone and its precursors for this airmass is examined using lagrangian photochemical box model calculations. Simulations are conducted along trajectories which intersect the flight path where predicted mixing ratios are compared to measurements. An analysis of the photochemical processes controlling the cycling of nitrogen oxides and ozone production and destruction during transport will be presented.

  10. Cyril Ponnamperuma Memorial. Trieste conference on chemical evolution, 4: Physics of the origin and evolution of life. Summaries

    International Nuclear Information System (INIS)

    1995-08-01

    The document includes 19 summaries of papers presented at the Trieste Conference on Chemical Evolution, 4: Physics of the Origin and Evolution of Life (Cyril Ponnamperuma Memorial), Miramare, Trieste, 4-8 September 1995. The abstracts have been indexed individually. 3 refs, 1 fig

  11. Engineered Barrier System: Physical and Chemical Environment Model

    International Nuclear Information System (INIS)

    Jolley, D. M.; Jarek, R.; Mariner, P.

    2004-01-01

    The conceptual and predictive models documented in this Engineered Barrier System: Physical and Chemical Environment Model report describe the evolution of the physical and chemical conditions within the waste emplacement drifts of the repository. The modeling approaches and model output data will be used in the total system performance assessment (TSPA-LA) to assess the performance of the engineered barrier system and the waste form. These models evaluate the range of potential water compositions within the emplacement drifts, resulting from the interaction of introduced materials and minerals in dust with water seeping into the drifts and with aqueous solutions forming by deliquescence of dust (as influenced by atmospheric conditions), and from thermal-hydrological-chemical (THC) processes in the drift. These models also consider the uncertainty and variability in water chemistry inside the drift and the compositions of introduced materials within the drift. This report develops and documents a set of process- and abstraction-level models that constitute the engineered barrier system: physical and chemical environment model. Where possible, these models use information directly from other process model reports as input, which promotes integration among process models used for total system performance assessment. Specific tasks and activities of modeling the physical and chemical environment are included in the technical work plan ''Technical Work Plan for: In-Drift Geochemistry Modeling'' (BSC 2004 [DIRS 166519]). As described in the technical work plan, the development of this report is coordinated with the development of other engineered barrier system analysis model reports

  12. Conference on chemical evolution and the origin of life

    International Nuclear Information System (INIS)

    1992-10-01

    This report contains 19 summaries of papers presented at the Conference on Chemical Evolution and the Origin of Life held at the International Centre for Theoretical Physics. A separate indexing is provided for each summary

  13. Chemical evolution of volatile organic compounds in the outflow of the Mexico City Metropolitan area

    Directory of Open Access Journals (Sweden)

    E. C. Apel

    2010-03-01

    Full Text Available The volatile organic compound (VOC distribution in the Mexico City Metropolitan Area (MCMA and its evolution as it is uplifted and transported out of the MCMA basin was studied during the 2006 MILAGRO/MIRAGE-Mex field campaign. The results show that in the morning hours in the city center, the VOC distribution is dominated by non-methane hydrocarbons (NMHCs but with a substantial contribution from oxygenated volatile organic compounds (OVOCs, predominantly from primary emissions. Alkanes account for a large part of the NMHC distribution in terms of mixing ratios. In terms of reactivity, NMHCs also dominate overall, especially in the morning hours. However, in the afternoon, as the boundary layer lifts and air is mixed and aged within the basin, the distribution changes as secondary products are formed. The WRF-Chem (Weather Research and Forecasting with Chemistry model and MOZART (Model for Ozone and Related chemical Tracers were able to approximate the observed MCMA daytime patterns and absolute values of the VOC OH reactivity. The MOZART model is also in agreement with observations showing that NMHCs dominate the reactivity distribution except in the afternoon hours. The WRF-Chem and MOZART models showed higher reactivity than the experimental data during the nighttime cycle, perhaps indicating problems with the modeled nighttime boundary layer height.

    A northeast transport event was studied in which air originating in the MCMA was intercepted aloft with the Department of Energy (DOE G1 on 18 March and downwind with the National Center for Atmospheric Research (NCAR C130 one day later on 19 March. A number of identical species measured aboard each aircraft gave insight into the chemical evolution of the plume as it aged and was transported as far as 1000 km downwind; ozone was shown to be photochemically produced in the plume. The WRF-Chem and MOZART models were used to examine the spatial extent and temporal evolution of the plume

  14. Engineered Barrier System: Physical and Chemical Environment Model

    Energy Technology Data Exchange (ETDEWEB)

    D. M. Jolley; R. Jarek; P. Mariner

    2004-02-09

    The conceptual and predictive models documented in this Engineered Barrier System: Physical and Chemical Environment Model report describe the evolution of the physical and chemical conditions within the waste emplacement drifts of the repository. The modeling approaches and model output data will be used in the total system performance assessment (TSPA-LA) to assess the performance of the engineered barrier system and the waste form. These models evaluate the range of potential water compositions within the emplacement drifts, resulting from the interaction of introduced materials and minerals in dust with water seeping into the drifts and with aqueous solutions forming by deliquescence of dust (as influenced by atmospheric conditions), and from thermal-hydrological-chemical (THC) processes in the drift. These models also consider the uncertainty and variability in water chemistry inside the drift and the compositions of introduced materials within the drift. This report develops and documents a set of process- and abstraction-level models that constitute the engineered barrier system: physical and chemical environment model. Where possible, these models use information directly from other process model reports as input, which promotes integration among process models used for total system performance assessment. Specific tasks and activities of modeling the physical and chemical environment are included in the technical work plan ''Technical Work Plan for: In-Drift Geochemistry Modeling'' (BSC 2004 [DIRS 166519]). As described in the technical work plan, the development of this report is coordinated with the development of other engineered barrier system analysis model reports.

  15. A MODELING AND SIMULATION LANGUAGE FOR BIOLOGICAL CELLS WITH COUPLED MECHANICAL AND CHEMICAL PROCESSES.

    Science.gov (United States)

    Somogyi, Endre; Glazier, James A

    2017-04-01

    Biological cells are the prototypical example of active matter. Cells sense and respond to mechanical, chemical and electrical environmental stimuli with a range of behaviors, including dynamic changes in morphology and mechanical properties, chemical uptake and secretion, cell differentiation, proliferation, death, and migration. Modeling and simulation of such dynamic phenomena poses a number of computational challenges. A modeling language describing cellular dynamics must naturally represent complex intra and extra-cellular spatial structures and coupled mechanical, chemical and electrical processes. Domain experts will find a modeling language most useful when it is based on concepts, terms and principles native to the problem domain. A compiler must then be able to generate an executable model from this physically motivated description. Finally, an executable model must efficiently calculate the time evolution of such dynamic and inhomogeneous phenomena. We present a spatial hybrid systems modeling language, compiler and mesh-free Lagrangian based simulation engine which will enable domain experts to define models using natural, biologically motivated constructs and to simulate time evolution of coupled cellular, mechanical and chemical processes acting on a time varying number of cells and their environment.

  16. STAR FORMATION HISTORY AND CHEMICAL EVOLUTION OF THE SEXTANS DWARF SPHEROIDAL GALAXY

    International Nuclear Information System (INIS)

    Lee, Myung Gyoon; Yuk, In-Soo; Park, Hong Soo; Harris, Jason; Zaritsky, Dennis

    2009-01-01

    We present the star formation history (SFH) and chemical evolution of the Sextans dSph galaxy as a function of a galactocentric distance. We derive these from the VI photometry of stars in the 42' x 28' field using the SMART model developed by Yuk and Lee and adopting a closed-box model for chemical evolution. For the adopted age of Sextans 15 Gyr, we find that >84% of the stars formed prior to 11 Gyr ago, significant star formation extends from 15 to 11 Gyr ago (∼ 65% of the stars formed 13-15 Gyr ago, while ∼ 25% formed 11-13 Gyr ago), detectable star formation continued to at least 8 Gyr ago, the SFH is more extended in the central regions than the outskirts, and the difference in star formation rates between the central and outer regions is most marked 11-13 Gyr ago. Whether blue straggler stars are interpreted as intermediate-age main-sequence stars affects conclusions regarding the SFH for times 4-8 Gyr ago, but this is at most only a trace population. We find that the metallicity of the stars increased rapidly up to [Fe/H] = -1.6 in the central region and to [Fe/H] = -1.8 in the outer region within the first Gyr, and has varied slowly since then. The abundance ratios of several elements derived in this study are in good agreement with the observational data based on the high-resolution spectroscopy in the literature. We conclude that the primary driver for the radial gradient of the stellar population in this galaxy is the SFH, which self-consistently drives the chemical enrichment history.

  17. Chemical Evolution and the Formation of Dwarf Galaxies in the Early Universe

    Science.gov (United States)

    Cote, Benoit; JINA-CEE, NuGrid, ChETEC

    2018-06-01

    Stellar abundances in local dwarf galaxies offer a unique window into the nature and nucleosynthesis of the first stars. They also contain clues regarding how galaxies formed and assembled in the early stages of the universe. In this talk, I will present our effort to connect nuclear astrophysics with the field of galaxy formation in order to define what can be learned about galaxy evolution using stellar abundances. In particular, I will describe the current state of our numerical chemical evolution pipeline which accounts for the mass assembly history of galaxies, present how we use high-redshift cosmological hydrodynamic simulations to calibrate our models and to learn about the formation of dwarf galaxies, and address the challenge of identifying the dominant r-process site(s) using stellar abundances.

  18. Galactic chemical evolution with main-sequence mass loss and the distribution of F and G dwarfs

    International Nuclear Information System (INIS)

    Guzik, J.A.; Struck-Marcell, C.

    1988-01-01

    Simple closed galactic chemical-evolution models incorporating early main-sequence stellar mass loss have been developed for disk ages of 5, 10, and 15 Gyr. Relative to models without stellar mass loss, the models are shown to produce a 30-60 percent increase in the present mass ratio of dwarfs to dwarfs plus remnants, and a 200-250 percent increase in the total mass of late F dwarfs remaining on the main sequence at the current disk age. For present disk ages 5 and 10 Gyr, the total mass of mid-F dwarfs remaining on the main sequence is also shown to increase by 90-120 percent. It is concluded that models with main-sequence mass loss have a slightly reduced gas metallicity and slightly increased gas fraction midway through the evolution. 30 references

  19. Continental crust formation: Numerical modelling of chemical evolution and geological implications

    Science.gov (United States)

    Walzer, U.; Hendel, R.

    2017-05-01

    Oceanic plateaus develop by decompression melting of mantle plumes and have contributed to the growth of the continental crust throughout Earth's evolution. Occasional large-scale partial melting events of parts of the asthenosphere during the Archean produced large domains of precursor crustal material. The fractionation of arc-related crust during the Proterozoic and Phanerozoic contributed to the growth of continental crust. However, it remains unclear whether the continents or their precursors formed during episodic events or whether the gaps in zircon age records are a function of varying preservation potential. This study demonstrates that the formation of the continental crust was intrinsically tied to the thermoconvective evolution of the Earth's mantle. Our numerical solutions for the full set of physical balance equations of convection in a spherical shell mantle, combined with simplified equations of chemical continent-mantle differentiation, demonstrate that the actual rate of continental growth is not uniform through time. The kinetic energy of solid-state mantle creep (Ekin) slowly decreases with superposed episodic but not periodic maxima. In addition, laterally averaged surface heat flow (qob) behaves similarly but shows peaks that lag by 15-30 Ma compared with the Ekin peaks. Peak values of continental growth are delayed by 75-100 Ma relative to the qob maxima. The calculated present-day qob and total continental mass values agree well with observed values. Each episode of continental growth is separated from the next by an interval of quiescence that is not the result of variations in mantle creep velocity but instead reflects the fact that the peridotite solidus is not only a function of pressure but also of local water abundance. A period of differentiation results in a reduction in regional water concentrations, thereby increasing the temperature of the peridotite solidus and the regional viscosity of the mantle. By plausibly varying the

  20. Model development to evaluate evolution of redox conditions in the near field

    International Nuclear Information System (INIS)

    Chiba, Tamotsu; Miki, Takahito; Inagaki, Manabu; Sasamoto, Hiroshi; Yui, Mikazu

    1999-02-01

    Deep underground is thought to be a potential place for high level radioactive waste repository. It is believed that the chemical condition of deep groundwater is generally anoxic and reducing. However, during construction and operation phase of repository, oxygen will diffuse some distance into the surrounding rock mass, and diffused oxygen may remain in the surrounding rock mass even after repository closure. In such a case, the transitional redox condition around the drift is not preferable in view point of safety assessment for HLW disposal. Hence, it is very important to evaluate evolution of redox conditions in the near field. This report describes the status of model development to evaluate evolution of redox conditions in the near field. We use the commercial solver to equate the mathematical equations which mean evolution of redox condition in the near field. The target area modeled in this report are near field rock mass and engineered barrier (buffer). In case of near field rock mass, we consider the following two geological media: (1) porous media for sedimentary rock, (2) fractured media for crystalline rock. In case of the engineered barrier, we regard the buffer as porous media. We simulate the behavior of dissolved oxygen and Fe 2+ in groundwater during evolution of redox condition in the near field rock mass and the buffer. In case of the porous media, we consider diffusion of chemical species as dominant transport mechanism. On the other hand, in case of the fractured media, we consider diffusion of chemical species in rock matrix and advection of that (only dissolved oxygen considered in this model) in fracture as transport mechanism. We also use the rate law of iron oxidation reaction and dissolution of Fe-bearing minerals in this model besides. (author)

  1. Chemical Evolution and Star Formation History of the Disks of Spirals in Local Group

    Science.gov (United States)

    Yin, J.

    2011-05-01

    Milky Way (MW), M31 and M33 are the only three spiral galaxies in our Local group. MW and M31 have similar mass, luminosity and morphology, while M33 is only about one tenth of MW in terms of its baryonic mass. Detailed theoretical researches on these three spirals will help us to understand the formation and evolution history of both spiral galaxies and Local group. Referring to the phenomenological chemical evolution model adopted in MW disk, a similar model is established to investigate the star formation and chemical enrichment history of these three local spirals. Firstly, the properties of M31 disk are studied by building a similar chemical evolution model which is able to successfully describe the MW disk. It is expected that a simple unified phenomenological chemical evolution model could successfully describe the radial and global properties of both disks. Comparing with the former work, we adopt an extensive data set as model constraints, including the star formation profile of M31 disk derived from the recent UV data of GALEX. The comparison among the observed properties of these two disks displays very interesting similarities in their radial profiles when the distance from the galactic center is expressed in terms of the corresponding scale length. This implies some common processes in their formation and evolution history. Based on the observed data of the gas mass surface density and SFR surface density, the SFR radial profile of MW can be well described by Kennicutt-Schmidt star formation law (K-S law) or modified K-S law (SFR is inversely proportional to the distance from the galactic center), but this is not applicable to the M31 disk. Detailed calculations show that our unified model describes fairly well all the main properties of the MW disk and most properties of M31 disk, provided that the star formation efficiency of M31 disk is adjusted to be twice as large as that of MW disk (as anticipated from the lower gas fraction of M31). However, the

  2. Primordial and Stellar Nucleosynthesis Chemical Evolution of Galaxies

    International Nuclear Information System (INIS)

    Chiosi, Cesare

    2010-01-01

    Following a brief introduction to early Universe cosmology, we present in some detail the results of primordial nucleosynthesis. Then we summarize the basic theory of nuclear reactions in stars and sketch the general rules of stellar evolution. We shortly review the subject of supernova explosions both by core collapse in massive stars (Type II) and carbon-deflagration in binary systems when one of the components is a White Dwarf accreting mass from the companion (Type Ia). We conclude the part dedicated to nucleosynthesis with elementary notions on the s- and r-process. Finally, we shortly address the topic of galactic chemical evolution and highlight some simple solutions aimed at understanding the main observational data on abundances and abundance ratios.

  3. Neutron-Capture Nucleosynthesis and the Chemical Evolution of Globular Clusters

    Science.gov (United States)

    Shingles, Luke J.

    2015-09-01

    Elements heavier than iron are almost entirely produced in stars through neutron captures and radioactive decays. Of these heavy elements, roughly half are produced by the slow neutron-capture process (s-process), which takes place under extended exposure to low neutron densities. Most of the s-process production occurs in stars with initial masses between roughly 0.8 and 8 solar masses (Msun), which evolve through the Asymptotic Giant Branch (AGB) phase. This thesis explores several topics related to AGB stars and the s-process, with a focus on comparing theoretical models to observations in the literature on planetary nebulae, post-AGB stars, and globular cluster stars. A recurring theme is the uncertainty of carbon-13-pocket formation, which is crucial for building accurate models of s-process nucleosynthesis. We first investigated whether neutron-capture reactions in AGB stars are the cause of the low sulphur abundances in planetary nebulae and post-AGB stars relative to the interstellar medium. Accounting for uncertainties in the size of the partial mixing zone that forms carbon-13 pockets and the rates of neutron-capture and neutron-producing reactions, our models failed to reproduce the observed levels of sulphur destruction. From this, we concluded that AGB nucleosynthesis is not the cause of the sulphur anomaly. We also discovered a new method to constrain the extent of the partial mixing zone using neon abundances in planetary nebulae. We next aimed to discover the stellar sites of the s-process enrichment in globular clusters that have inter- and intra-cluster variation, with the examples of M4 (relative to M5) and M22, respectively. Using a new chemical evolution code developed by the candidate, we tested models with stellar yields from rotating massive stars and AGB stars. We compared our model predictions for the production of s-process elements with abundances from s-poor and s-rich populations. We found that rotating massive stars alone do not

  4. Chemical evolution and the origin of life: cumulative keyword subject index 1970-1986

    Science.gov (United States)

    Roy, A. C.; Powers, J. V.; Rummel, J. D. (Principal Investigator)

    1990-01-01

    This cumulative subject index encompasses the subject indexes of the bibliographies on Chemical Evolution and the Origin of Life that were first published in 1970 and have continued through publication of the 1986 bibliography supplement. Early bibliographies focused on experimental and theoretical material dealing directly with the concepts of chemical evolution and the origin of life, excluding the broader areas of exobiology, biological evolution, and geochemistry. In recent years, these broader subject areas have also been incorporated as they appear in literature searches relating to chemical evolution and the origin of life, although direct attempts have not been made to compile all of the citations in these broad areas. The keyword subject indexes have also undergone an analogous change in scope. Compilers of earlier bibliographies used the most specific term available in producing the subject index. Compilers of recent bibliographies have used a number of broad terms relating to the overall subject content of each citation and specific terms where appropriate. The subject indexes of these 17 bibliographies have, in general, been cumulatively compiled exactly as they originally appeared. However, some changes have been made in an attempt to correct errors, combine terms, and provide more meaningful terms.

  5. Preliminary analysis for model development of groundwater evolution in Horonobe area

    International Nuclear Information System (INIS)

    Yoshida, Yasushi; Yui, Mikazu

    2003-03-01

    The preliminary analysis for model development of groundwater evolution in Horonobe area was performed with data at D-1, HDB-1 and HDB-2 bore hole where hydrogen / oxygen isotope concentration, mineral property in sedimentary rock and physico-chemical parameters (pH, Eh and ionic concentrations) were measured. As a result of analysis for hydrogen and oxygen isotope concentration, saline water in marine sediment was diluted by the mixing with shallow groundwater and diffusion. And as a result of analysis for a concentration of bicarbonate from the difference of pH values measured between in-situ and under air, the estimated in-situ concentration of bicarbonate differs from that measured under air. And minerals which were assumed to be equilibrium with groundwater were selected by thermodynamic calculation. This report presents the results of preliminary analysis for groundwater evolution by using data derived from D-1, HDB-1 and HDB-2 boring research. In order to establish the model which interprets the groundwater evolution as a next step, data which satisfy the representative in-situ property of groundwater chemistry in Horonobe area are needed. Reliable measurements for physico-chemical parameter and property of minerals in sedimentary rock in dominant layer and at the variety of depth are also needed. (author)

  6. Geochemical modelling study on the age and evolution of the groundwater at the Romuvaara site

    International Nuclear Information System (INIS)

    Pitkaenen, P.; Vuorinen, U.; Leino-Forsman, H.; Snellman, M.

    1996-09-01

    The objective of the study was to interpret the processes and factors which control the hydrogeochemistry (e.g. pH and redox conditions) in the radioactive waste disposal environment. A model of the hydrogeochemical evolution and the chemical flowpaths in different parts of the bedrock at the Romuvaara (in Finland) site has been created. The significance of chemical reactions along different flowpaths is calculated. Furthermore, the consistency of the hydrogeochemical model and the hydrogeological model is examined. (107 refs.)

  7. Geochemical modelling study on the age and evolution of the groundwater at the Romuvaara site

    Energy Technology Data Exchange (ETDEWEB)

    Pitkaenen, P; Vuorinen, U; Leino-Forsman, H [Technical Research Centre of Finland, Espoo (Finland); Snellman, M [Imatran Voima Oy, Helsinki (Finland)

    1996-09-01

    The objective of the study was to interpret the processes and factors which control the hydrogeochemistry (e.g. pH and redox conditions) in the radioactive waste disposal environment. A model of the hydrogeochemical evolution and the chemical flowpaths in different parts of the bedrock at the Romuvaara (in Finland) site has been created. The significance of chemical reactions along different flowpaths is calculated. Furthermore, the consistency of the hydrogeochemical model and the hydrogeological model is examined. (107 refs.).

  8. Evolution of sorption properties in large-scale concrete structures accounting for long-term physical-chemical concrete degradation - 59297

    International Nuclear Information System (INIS)

    Perko, Janez; Jacques, Diederik; Mallants, Dirk; Seetharam, Suresh

    2012-01-01

    , Belgium: (i) The procedure begins by the selection of sorption and solubility values pertinent to the type of concrete used for the Dessel near-surface facility. The selection procedure is transparently documented and published in two NIRAS/ONDRAF reports . These reports define sorption values for four distinct chemical degradation states of concrete used in the safety assessments. Most of the selected data is based on experimental sorption data at laboratory scale with benchmark cements. (ii) Cement, however, occupies only a fraction of the total volume of concrete and rescaling of cement sorption values to concrete is an important issue. Though very obvious, this rescaling could be a source of wrong interpretation and, to authors' knowledge, has never been addressed in long-term safety assessments. (iii) Long term evolution of concrete is modelled by the use of a geochemical model supported by a state-of-the-art thermodynamic database. The long-term evolution of the cementitious near field SSCs at the Dessel facility is based on leaching of the reactive phases from the concrete. Evolution of sorption parameters follows the evolution of these cement phases. Distinct sorption values for specific chemical degradation states are linked to the evolution of the calcium silicate hydrates (C-S-H phases) in the cement because they were judged to offer the most robust and unique behaviour applicable to all radionuclides. (iv) Final use of sorption values in safety assessment depends on the conceptual model and purpose of the model. Few examples are discussed in this paper. (authors)

  9. Chemical evolution, stellar nucleosynthesis and a variable star formation rate

    International Nuclear Information System (INIS)

    Olive, K.A.; Thielemann, F.K.; Truran, J.W.

    1986-04-01

    The effects of a decreasing star formation rate (SFR) on the galactic abundances of elements produced in massive stars (M ≥ 10 Msub solar). On the basis of a straightforward model of galactic evolution, a relation between the upper mass limit of type II supernovae (M/sub SN/) contributing to chemical evolution and the decline of the SFR (tau) is derived, when the oxygen abundance is determined only by massive stars. The additional requirement that all intermediate mass elements (Ne-Ti), which are also predominantly due to nucleosynthesis in massive stars, are produced in solar proportions leads to a unique value of M/sub SN/ and tau. The application of this method with abundance yields from Arnett (1978) and Woosley and Weaver (1986) resuults, however, in contradicting solutions: M/sub SN/ ≅ 45 Msub solar, tau = ∞, and M/sub SN/ ≅ 15 Msub solar, tau = 3 x 10 9 y. Thus, in order that this approach provide an effective probe of the SFR over the history of our galaxy it is essential that converging and more accurate predictions of the consequences of stellar and supernova nucleosynthesis will be forthcoming. 54 refs., 2 figs., 2 tabs

  10. Limited Influence of Oxygen on the Evolution of Chemical Diversity in Metabolic Networks

    Directory of Open Access Journals (Sweden)

    Kazuhiro Takemoto

    2013-10-01

    Full Text Available Oxygen is thought to promote species and biomolecule diversity. Previous studies have suggested that oxygen expands metabolic networks by acquiring metabolites with different chemical properties (higher hydrophobicity, for example. However, such conclusions are typically based on biased evaluation, and are therefore non-conclusive. Thus, we re-investigated the effect of oxygen on metabolic evolution using a phylogenetic comparative method and metadata analysis to reduce the bias as much as possible. Notably, we found no difference in metabolic network expansion between aerobes and anaerobes when evaluating phylogenetic relationships. Furthermore, we showed that previous studies have overestimated or underestimated the degrees of differences in the chemical properties (e.g., hydrophobicity between oxic and anoxic metabolites in metabolic networks of unicellular organisms; however, such overestimation was not observed when considering the metabolic networks of multicellular organisms. These findings indicate that the contribution of oxygen to increased chemical diversity in metabolic networks is lower than previously thought; rather, phylogenetic signals and cell-cell communication result in increased chemical diversity. However, this conclusion does not contradict the effect of oxygen on metabolic evolution; instead, it provides a deeper understanding of how oxygen contributes to metabolic evolution despite several limitations in data analysis methods.

  11. Chemical evolution of volatile organic compounds in the outflow of the Mexico City Metropolitan area

    Energy Technology Data Exchange (ETDEWEB)

    Apel, Eric; Emmons, L.; Karl, Thomas G.; Flocke, Frank M.; Hills, A. J.; Madronich, Sasha; Lee-Taylor, J.; Fried, Alan; Weibring, P.; Walega, J.; Richter, Dirk; Tie, X.; Mauldin, L.; Campos, Teresa; Weinheimer, Andrew J.; Knapp, David; Sive, B.; Kleinman, Lawrence I.; Springston, S.; Zaveri, Rahul A.; Ortega, John V.; Voss, Paul B.; Blake, D. R.; Baker, Angela K.; Warneke, Carsten; Welsh-Bon, Daniel; de Gouw, Joost A.; Zheng, J.; Zhang, Renyi; Rudolph, Jochen; Junkermann, W.; Riemer, D.

    2010-01-01

    The volatile organic compound (VOC) distribution in the Mexico City Metropolitan Area (MCMA) and its evolution as it is uplifted and transported out of the MCMA basin was studied during the 2006 MILAGRO/MIRAGE-Mex field campaign. The results show that in the morning hours in the city center, the VOC distribution is dominated by non-methane hydrocarbons (NMHCs) but with a substantial contribution from oxygenated volatile organic compounds (OVOCs), predominantly from primary emissions. Alkanes account for a large part of the NMHC distribution in terms of mixing ratios. In terms of reactivity, NMHCs also dominate overall, especially in the morning hours. However, in the afternoon, as the boundary layer lifts and air is mixed and aged within the basin, the distribution changes as secondary products are formed. The WRF-Chem (Weather Research and Forecasting with Chemistry) model and MOZART (Model for Ozone and Related chemical Tracers) were able to reproduce the general features of the daytime cycle of the VOC OH reactivity distribution showing that NMHCs dominate the distribution except in the afternoon hours and that the VOC OH reactivity peaks in the early morning due to high morning emissions from the city into a shallow boundary layer. The WRF-Chem and MOZART models showed higher reactivity than the experimental data during the nighttime cycle, perhaps indicating problems with the modeled nighttime boundary layer height. In addition, a plume was studied in which air was advected out of the MCMA and intercepted downwind with the DOE G1 on March 18 and the NCAR C130 one day later on March 19. A number of identical species measured aboard each aircraft gave insight into the chemical evolution of the plume as it aged and was transported as far as 1000 km downwind. Ozone and many OVOCs were photochemically produced in the plume. The WRF-Chem and MOZART models were used to examine the spatial and temporal extent of the March 19 plume and to help interpret the OH

  12. Chemical evolution of volatile organic compounds in the outflow of the Mexico City Metropolitan area

    Energy Technology Data Exchange (ETDEWEB)

    Apel, E.; Springston, S.; Karl, T.; Emmons, L.; Flocke, F.; Hills, A. J.; Madronich, S.; Lee-Taylor, J.; Fried, A.; Weibring, P.; Walega, J.; Richter, D., Tie, X.; Mauldin, L.; Campos, T.; Sive, B.; Kleinman, L.; Springston, S., Zaveri, R.; deGouw, J.; Zheng, J.; Zhang, R.; Rudolph, J.; Junkermann, W.; Riemer, D. D.

    2009-11-01

    The volatile organic compound (VOC) distribution in the Mexico City Metropolitan Area (MCMA) and its evolution as it is uplifted and transported out of the MCMA basin was studied during the 2006 MILAGRO/MIRAGE-Mex field campaign. The results show that in the morning hours in the city center, the VOC distribution is dominated by non-methane hydrocarbons (NMHCs) but with a substantial contribution from oxygenated volatile organic compounds (OVOCs), predominantly from primary emissions. Alkanes account for a large part of the NMHC distribution in terms of mixing ratios. In terms of reactivity, NMHCs also dominate overall, especially in the morning hours. However, in the afternoon, as the boundary layer lifts and air is mixed and aged within the basin, the distribution changes as secondary products are formed. The WRF-Chem (Weather Research and Forecasting with Chemistry) model and MOZART (Model for Ozone and Related chemical Tracers) were able to reproduce the general features of the daytime cycle of the VOC OH reactivity distribution showing that NMHCs dominate the distribution except in the afternoon hours and that the VOC OH reactivity peaks in the early morning due to high morning emissions from the city into a shallow boundary layer. The WRF-Chem and MOZART models showed higher reactivity than the experimental data during the nighttime cycle, perhaps indicating problems with the modeled nighttime boundary layer height. In addition, a plume was studied in which air was advected out of the MCMA and intercepted downwind with the DOE G1 on 18 March and the NCAR C130 one day later on 19 March. A number of identical species measured aboard each aircraft gave insight into the chemical evolution of the plume as it aged and was transported as far as 1000 km downwind. Ozone and many OVOCs were photochemically produced in the plume. The WRF-Chem and MOZART models were used to examine the spatial and temporal extent of the 19 March plume and to help interpret the OH

  13. The origin of nitrogen and the chemical evolution of spiral galaxies

    OpenAIRE

    Díaz, Angeles I.; Tosi, M.

    1986-01-01

    This is an electronic version of an article published in Astronomy and Astrophysics. Diaz, A.I. and M. Tosi. The origin of nitrogen and the chemical evolution of spiral galaxies. Astronomy and Astrophysics 158 (1986): 60-66

  14. Geochemical investigation of groundwater in the Tono area, Japan. Chemical characteristics and groundwater evolution

    International Nuclear Information System (INIS)

    Iwatsuki, Teruki; Hama, Katsuhiro; Yoshida, Hidekazu

    1997-01-01

    Geochemical investigations form an important part of the R and D program at the Tono study site, central Japan. Detailed geological structure and groundwater chemistry have been studied to understand the geochemical environment in the sedimentary and crystalline rocks distributed in this area. The chemical evolution of the groundwater in the sedimentary rocks is characterized with the variation in Na + , Ca 2+ and HCO 3 - concentrations, and ion exchange and dissolution of calcite are dominant reactions in the evolution of groundwater. Geological investigation shows that a fracture system of crystalline rock can be classified into:intact zone, moderately fractured zone and intensely fractured zone, according to the frequency and the width of fractures and fractured zones. The groundwater in the intact and fractured zones of crystalline rock are characterized by Na + -Ca 2+ -HCO 3 - or Na + -HCO 3 - dominated water, and Na + -Ca 2+ -Fe 2+ -HCO 3 - dominated water. The chemical evolution of groundwater is, generally, controlled by water-rock interaction between plagioclase, iron minerals and groundwater. The groundwater at depth of G.L.-186m in the crystalline rock at the Tono area is characterized by the mixture between the oxidized surface water and the reduced groundwater. The investigation based on correlation between geological structures and groundwater chemistry can be applied to understand the geochemical environment in deep crystalline rock, and will support the development of a realistic hydrogeochemical model. (author)

  15. Landscape Evolution Modelling-LAPSUS

    Energy Technology Data Exchange (ETDEWEB)

    Baartman, J. E. M.; Temme, A. J. A. M.; Schoorl, J. M.; Claessens, L.; Viveen, W.; Gorp, W. van; Veldkamp, A.

    2009-07-01

    Landscape evolution modelling can make the consequences of landscape evolution hypotheses explicit and theoretically allows for their falsification and improvement. ideally, landscape evolution models (LEMs) combine the results of all relevant landscape forming processes into an ever-adapting digital landscape (e.g. DEM). These processes may act on different spatial and temporal scales. LAPSUS is such a LEM. Processes that have in different studies been included in LAPSUS are water erosion and deposition, landslide activity, creep, solidification, weathering, tectonics and tillage. Process descriptions are as simple and generic as possible, ensuring wide applicability. (Author) 25 refs.

  16. Landscape Evolution Modelling-LAPSUS

    International Nuclear Information System (INIS)

    Baartman, J. E. M.; Temme, A. J. A. M.; Schoorl, J. M.; Claessens, L.; Viveen, W.; Gorp, W. van; Veldkamp, A.

    2009-01-01

    Landscape evolution modelling can make the consequences of landscape evolution hypotheses explicit and theoretically allows for their falsification and improvement. ideally, landscape evolution models (LEMs) combine the results of all relevant landscape forming processes into an ever-adapting digital landscape (e.g. DEM). These processes may act on different spatial and temporal scales. LAPSUS is such a LEM. Processes that have in different studies been included in LAPSUS are water erosion and deposition, landslide activity, creep, solidification, weathering, tectonics and tillage. Process descriptions are as simple and generic as possible, ensuring wide applicability. (Author) 25 refs.

  17. Hydro-chemical study of the evolution of interstellar pre-biotic molecules during the collapse of molecular clouds

    International Nuclear Information System (INIS)

    Majumdar, Liton; Das, Ankan; Chakrabarti, Sandip K.; Chakrabarti, Sonali

    2012-01-01

    One of the stumbling blocks for studying the evolution of interstellar molecules is the lack of adequate knowledge about the rate coefficients of various reactions which take place in the interstellar medium and molecular clouds. Some theoretical models of rate coefficients do exist in the literature for computing abundances of complex pre-biotic molecules. So far these have been used to study the abundances of these molecules in space. However, in order to obtain more accurate final compositions in these media, we have calculated the rate coefficients for the formation of some of the most important interstellar pre-biotic molecules by using quantum chemical theory. We use these rates inside our hydro-chemical model to examine the chemical evolution and final abundances of pre-biotic species during the collapsing phase of a proto-star. We find that a significant amount of various pre-biotic molecules could be produced during the collapse phase of a proto-star. We thoroughly study the formation of these molecules via successive neutral-neutral and radical-radical/radical-molecular reactions. We present the time evolution of the chemical species with an emphasis on how the production of these molecules varies with the depth of a cloud. We compare the formation of adenine in interstellar space using our rate-coefficients and using those obtained from existing theoretical models. Formation routes of the pre-biotic molecules are found to be highly dependent on the abundances of the reactive species and the rate coefficients involved in the reactions. The presence of grains strongly affects the abundances of the gas phase species. We also carry out a comparative study between different pathways available for the synthesis of adenine, alanine, glycine and other molecules considered in our network. Despite the huge abundances of the neutral reactive species, production of adenine is found to be strongly dominated by the radical-radical/radical-molecular reaction pathways

  18. Correlated evolution of herbivory and food chemical discrimination in iguanian and ambush foraging lizards

    OpenAIRE

    William E. Cooper

    2003-01-01

    To efficiently locate and assess foods, animal sensory capacities and behavioral discriminations based on them must be appropriate for the diet and method of hunting. In lizards, actively foraging insectivores identify animal prey using lingually sampled chemical cues, but ambush foragers do not. Among plant eaters derived from active foragers, plant chemical discrimination is added to prey chemical discrimination, resulting in correlated evolution of plant diet and plant chemical discriminat...

  19. Modelling Coupled Processes in the Evolution of Repository Engineered Barrier Systems using QPAC-EBS

    Energy Technology Data Exchange (ETDEWEB)

    Maul, Philip; Benbow, Steven; Bond, Alex; Robinson, Peter (Quintessa Limited, Henley-on-Thames (United Kingdom))

    2010-08-15

    A satisfactory understanding of the evolution of repository engineered barrier systems (EBS) is an essential part of the safety case for the repository. This involves consideration of coupled Thermal (T), Hydro (H), Mechanical (M) and Chemical (C) processes. Quintessa's general-purpose modelling code QPAC is capable of representing strongly coupled non-linear processes and has been used in a wide range of applications. This code is the basis for software used by Quintessa in studies of the evolution of the EBS in a deep repository for spent nuclear fuel undertaken for SKI and then SSM since 2007. The collection of software components employed has been referred to collectively as QPAC-EBS, consisting of the core QPAC code together with relevant modules for T, H, M and C processes. QPAC-EBS employs a fundamentally different approach from dedicated codes that model such processes (although few codes can represent each type of process), enabling the specification of new processes and the associated governing equations in code input. Studies undertaken to date have demonstrated that QPAC-EBS can be used effectively to investigate both the early evolution of the EBS and important scenarios for the later evolution of the system when buffer erosion and canister corrosion may occur. A key issue for modelling EBS evolution is the satisfactory modelling of the behaviour of the bentonite buffer. Bentonite is a difficult material to model, partly because of the complex coupled mechanical, hydro and chemical processes involved in swelling during resaturation. Models employed to date have generally taken an empirical approach, but a new model developed during the EU THERESA project could be further developed to provide a better representation of these processes. QPAC-EBS could play an important role in supporting SSM.s review of the forthcoming SR-Site assessment by SKB if used by Quintessa in independent supporting calculations. To date radionuclide transport calculations

  20. A coupled mechanical and chemical damage model for concrete affected by alkali–silica reaction

    Energy Technology Data Exchange (ETDEWEB)

    Pignatelli, Rossella, E-mail: rossellapignatelli@gmail.com [Department of Civil and Environmental Engineering, Politecnico di Milano, Piazza L. da Vinci 32, 20133 Milano (Italy); Lombardi Ingegneria S.r.l., Via Giotto 36, 20145 Milano (Italy); Comi, Claudia, E-mail: comi@stru.polimi.it [Department of Civil and Environmental Engineering, Politecnico di Milano, Piazza L. da Vinci 32, 20133 Milano (Italy); Monteiro, Paulo J.M., E-mail: monteiro@ce.berkeley.edu [Department of Civil and Environmental Engineering, University of California, Berkeley, CA 94720 (United States)

    2013-11-15

    To model the complex degradation phenomena occurring in concrete affected by alkali–silica reaction (ASR), we formulate a poro-mechanical model with two isotropic internal variables: the chemical and the mechanical damage. The chemical damage, related to the evolution of the reaction, is caused by the pressure generated by the expanding ASR gel on the solid concrete skeleton. The mechanical damage describes the strength and stiffness degradation induced by the external loads. As suggested by experimental results, degradation due to ASR is considered to be localized around reactive sites. The effect of the degree of saturation and of the temperature on the reaction development is also modeled. The chemical damage evolution is calibrated using the value of the gel pressure estimated by applying the electrical diffuse double-layer theory to experimental values of the surface charge density in ASR gel specimens reported in the literature. The chemo-damage model is first validated by simulating expansion tests on reactive specimens and beams; the coupled chemo-mechanical damage model is then employed to simulate compression and flexure tests results also taken from the literature. -- Highlights: •Concrete degradation due to ASR in variable environmental conditions is modeled. •Two isotropic internal variables – chemical and mechanical damage – are introduced. •The value of the swelling pressure is estimated by the diffuse double layer theory. •A simplified scheme is proposed to relate macro- and microscopic properties. •The chemo-mechanical damage model is validated by simulating tests in literature.

  1. A simple model for binary star evolution

    International Nuclear Information System (INIS)

    Whyte, C.A.; Eggleton, P.P.

    1985-01-01

    A simple model for calculating the evolution of binary stars is presented. Detailed stellar evolution calculations of stars undergoing mass and energy transfer at various rates are reported and used to identify the dominant physical processes which determine the type of evolution. These detailed calculations are used to calibrate the simple model and a comparison of calculations using the detailed stellar evolution equations and the simple model is made. Results of the evolution of a few binary systems are reported and compared with previously published calculations using normal stellar evolution programs. (author)

  2. Effect of the new C-12(alpha, gamma)O-16 rate on the chemical evolution of the solar neighborhood

    International Nuclear Information System (INIS)

    Matteucci, F.

    1986-01-01

    New models of chemical evolution of the solar neighborhood have been computed by taking into account the effect of the revised rate of the C-12(alpha, gamma)O-16 reaction on the chemical yields from massive stars, together with the yields from low- and intermediate-mass stars which also include those from Type I supernova explosions (C-deflagration in white dwarfs). In particular, the evolution of C-12, N-14, O-16, Ne-20, Mg-24, Si-28, and Fe-56 has been followed in detail, and their predicted solar absolute abundances as well as their relative ratios, both in the sun and in metal-poor stars, have been compared with the observed ones. It is concluded that a model with the new yields combined with a Salpeter initial mass function, an upper cutoff mass of 100 solar masses (the mass beyond which stars are not contributing to the galactic enrichment), and an upper limiting mass for intermediate-mass stars of the order of 5 solar masses, is in best agreement with the observations. 34 references

  3. Modelling microstructural evolution under irradiation

    International Nuclear Information System (INIS)

    Tikare, V.

    2015-01-01

    Microstructural evolution of materials under irradiation is characterised by some unique features that are not typically present in other application environments. While much understanding has been achieved by experimental studies, the ability to model this microstructural evolution for complex materials states and environmental conditions not only enhances understanding, it also enables prediction of materials behaviour under conditions that are difficult to duplicate experimentally. Furthermore, reliable models enable designing materials for improved engineering performance for their respective applications. Thus, development and application of mesoscale microstructural model are important for advancing nuclear materials technologies. In this chapter, the application of the Potts model to nuclear materials will be reviewed and demonstrated, as an example of microstructural evolution processes. (author)

  4. Model of Inclusion Evolution During Calcium Treatment in the Ladle Furnace

    Science.gov (United States)

    Tabatabaei, Yousef; Coley, Kenneth S.; Irons, Gordon A.; Sun, Stanley

    2018-04-01

    Calcium treatment of steel is typically employed to modify alumina inclusions to liquid calcium aluminates. However, injected calcium also reacts with the dissolved sulfur to form calcium sulfide. The current work aims to develop a kinetic model for the evolution of oxide and sulfide inclusions in Al-killed alloyed steel during Ca treatment in the ladle refining process. The model considers dissolution of the calcium from the calcium bubbles into the steel and reduction of calcium oxide in the slag to dissolved calcium. A steel-inclusion kinetic model is used for mass transfer to the inclusion interface and diffusion within the calcium aluminate phases formed on the inclusion. The inclusion-steel kinetic model is then coupled with a previously developed steel-slag kinetic model. The coupled inclusion-steel-slag kinetic model is applied to the chemical composition changes in molten steel, slag, and evolution of inclusions in the ladle. The result of calculations is found to agree well with an industrial heat for species in the steel as well as inclusions during Ca treatment.

  5. The dimensionality of stellar chemical space using spectra from the Apache Point Observatory Galactic Evolution Experiment

    Science.gov (United States)

    Price-Jones, Natalie; Bovy, Jo

    2018-03-01

    Chemical tagging of stars based on their similar compositions can offer new insights about the star formation and dynamical history of the Milky Way. We investigate the feasibility of identifying groups of stars in chemical space by forgoing the use of model derived abundances in favour of direct analysis of spectra. This facilitates the propagation of measurement uncertainties and does not pre-suppose knowledge of which elements are important for distinguishing stars in chemical space. We use ˜16 000 red giant and red clump H-band spectra from the Apache Point Observatory Galactic Evolution Experiment (APOGEE) and perform polynomial fits to remove trends not due to abundance-ratio variations. Using expectation maximized principal component analysis, we find principal components with high signal in the wavelength regions most important for distinguishing between stars. Different subsamples of red giant and red clump stars are all consistent with needing about 10 principal components to accurately model the spectra above the level of the measurement uncertainties. The dimensionality of stellar chemical space that can be investigated in the H band is therefore ≲10. For APOGEE observations with typical signal-to-noise ratios of 100, the number of chemical space cells within which stars cannot be distinguished is approximately 1010±2 × (5 ± 2)n - 10 with n the number of principal components. This high dimensionality and the fine-grained sampling of chemical space are a promising first step towards chemical tagging based on spectra alone.

  6. Abundance anomalies in RGB stars as probes of galactic chemical evolution

    Science.gov (United States)

    Charbonnel, C.; Palacios, A.

    During the last two decades, extensive spectroscopic studies have revealed chemical abundance anomalies exhibited by low mass RGB stars which bring a new light on some important aspects of stellar nucleosynthesis and chemical evolution. We underline the differences between field and globular cluster populations and discuss their possible origin both in terms of primordial pollution and stellar internal nucleosynthesis and mixing. We suggest some tests to help to understand the influence of metallicity and of a dense environment on abundance anomalies in connection with the second parameter problem and with the stellar yields.

  7. Rate and State Friction Relation for Nanoscale Contacts: Thermally Activated Prandtl-Tomlinson Model with Chemical Aging

    Science.gov (United States)

    Tian, Kaiwen; Goldsby, David L.; Carpick, Robert W.

    2018-05-01

    Rate and state friction (RSF) laws are widely used empirical relationships that describe macroscale to microscale frictional behavior. They entail a linear combination of the direct effect (the increase of friction with sliding velocity due to the reduced influence of thermal excitations) and the evolution effect (the change in friction with changes in contact "state," such as the real contact area or the degree of interfacial chemical bonds). Recent atomic force microscope (AFM) experiments and simulations found that nanoscale single-asperity amorphous silica-silica contacts exhibit logarithmic aging (increasing friction with time) over several decades of contact time, due to the formation of interfacial chemical bonds. Here we establish a physically based RSF relation for such contacts by combining the thermally activated Prandtl-Tomlinson (PTT) model with an evolution effect based on the physics of chemical aging. This thermally activated Prandtl-Tomlinson model with chemical aging (PTTCA), like the PTT model, uses the loading point velocity for describing the direct effect, not the tip velocity (as in conventional RSF laws). Also, in the PTTCA model, the combination of the evolution and direct effects may be nonlinear. We present AFM data consistent with the PTTCA model whereby in aging tests, for a given hold time, static friction increases with the logarithm of the loading point velocity. Kinetic friction also increases with the logarithm of the loading point velocity at sufficiently high velocities, but at a different increasing rate. The discrepancy between the rates of increase of static and kinetic friction with velocity arises from the fact that appreciable aging during static contact changes the energy landscape. Our approach extends the PTT model, originally used for crystalline substrates, to amorphous materials. It also establishes how conventional RSF laws can be modified for nanoscale single-asperity contacts to provide a physically based friction

  8. The Gaia-ESO Survey: Sodium and aluminium abundances in giants and dwarfs. Implications for stellar and Galactic chemical evolution

    Science.gov (United States)

    Smiljanic, R.; Romano, D.; Bragaglia, A.; Donati, P.; Magrini, L.; Friel, E.; Jacobson, H.; Randich, S.; Ventura, P.; Lind, K.; Bergemann, M.; Nordlander, T.; Morel, T.; Pancino, E.; Tautvaišienė, G.; Adibekyan, V.; Tosi, M.; Vallenari, A.; Gilmore, G.; Bensby, T.; François, P.; Koposov, S.; Lanzafame, A. C.; Recio-Blanco, A.; Bayo, A.; Carraro, G.; Casey, A. R.; Costado, M. T.; Franciosini, E.; Heiter, U.; Hill, V.; Hourihane, A.; Jofré, P.; Lardo, C.; de Laverny, P.; Lewis, J.; Monaco, L.; Morbidelli, L.; Sacco, G. G.; Sbordone, L.; Sousa, S. G.; Worley, C. C.; Zaggia, S.

    2016-05-01

    Context. Stellar evolution models predict that internal mixing should cause some sodium overabundance at the surface of red giants more massive than ~1.5-2.0 M⊙. The surface aluminium abundance should not be affected. Nevertheless, observational results disagree about the presence and/or the degree of Na and Al overabundances. In addition, Galactic chemical evolution models adopting different stellar yields lead to very different predictions for the behavior of [Na/Fe] and [Al/Fe] versus [Fe/H]. Overall, the observed trends of these abundances with metallicity are not well reproduced. Aims: We readdress both issues, using new Na and Al abundances determined within the Gaia-ESO Survey. Our aim is to obtain better observational constraints on the behavior of these elements using two samples: I) more than 600 dwarfs of the solar neighborhood and of open clusters and II) low- and intermediate-mass clump giants in six open clusters. Methods: Abundances were determined using high-resolution UVES spectra. The individual Na abundances were corrected for nonlocal thermodynamic equilibrium effects. For the Al abundances, the order of magnitude of the corrections was estimated for a few representative cases. For giants, the abundance trends with stellar mass are compared to stellar evolution models. For dwarfs, the abundance trends with metallicity and age are compared to detailed chemical evolution models. Results: Abundances of Na in stars with mass below ~2.0 M⊙, and of Al in stars below ~3.0 M⊙, seem to be unaffected by internal mixing processes. For more massive stars, the Na overabundance increases with stellar mass. This trend agrees well with predictions of stellar evolutionary models. For Al, our only cluster with giants more massive than 3.0 M⊙, NGC 6705, is Al enriched. However, this might be related to the environment where the cluster was formed. Chemical evolution models that well fit the observed [Na/Fe] vs. [Fe/H] trend in solar neighborhood dwarfs

  9. Life from the stars?. [extraterrestrial sources contributing to chemical evolution on Earth

    Science.gov (United States)

    Pendleton, Yvonne J.; Cruikshank, Dale P.

    1994-01-01

    Scientists are now seriously considering the possibility that organic matter from interstellar space could have influenced, or even spurred, the origin of life on Earth. Various aspects of chemical evolution are discussed along with possible extraterrestrial sources responsible for contributing to Earth's life-producing, chemical composition. Specific topics covered include the following: interstellar matter, molecular clouds, asteroid dust, organic molecules in our solar system, interplanetary dust and comets, meteoritic composition, and organic-rich solar-system bodies.

  10. Robust numerical simulation of porosity evolution in chemical vapor infiltration III: three space dimension

    CERN Document Server

    Jin Shi

    2003-01-01

    Chemical vapor infiltration (CVI) process is an important technology to fabricate ceramic matrix composites (CMC's). In this paper, a three-dimension numerical model is presented to describe pore microstructure evolution during the CVI process. We extend the two-dimension model proposed in [S. Jin, X.L. Wang, T.L. Starr, J. Mater. Res. 14 (1999) 3829; S. Jin. X.L. Wang, T.L. Starr, X.F. Chen, J. Comp. Phys. 162 (2000) 467], where the fiber surface is modeled as an evolving interface, to the three space dimension. The 3D method keeps all the virtue of the 2D model: robust numerical capturing of topological changes of the interface such as the merging, and fast detection of the inaccessible pores. For models in the kinetic limit, where the moving speed of the interface is constant, some numerical examples are presented to show that this three-dimension model will effectively track the change of porosity, close-off time, location and shape of all pores.

  11. STRATAQ: A three-dimensional Chemical Transport Model of the stratosphere

    Directory of Open Access Journals (Sweden)

    B. Grassi

    2002-06-01

    Full Text Available A three-dimensional (3-D Chemical Transport Model (CTM of the stratosphere has been developed and used for a test study of the evolution of chemical species in the arctic lower stratosphere during winter 1996/97. This particular winter has been chosen for testing the model’s capabilities for its remarkable dynamical situation (very cold and strong polar vortex along with the availability of sparse chlorine, HNO3 and O3 data, showing also very low O3 values in late March/April. Due to those unusual features, the winter 1996/97 can be considered an excellent example of the impact of both dynamics and heterogeneous reactions on the chemistry of the stratosphere. Model integration has been performed from January to March 1997 and the resulting long-lived and short-lived tracer fields compared with available measurements. The model includes a detailed gas phase chemical scheme and a parameterization of the heterogeneous reactions occurring on liquid aerosol and polar stratospheric cloud (PSC surfaces. The transport is calculated using a semi-lagrangian flux scheme, forced by meteorological analyses. In such form, the STRATAQ CTM model is suitable for short-term integrations to study transport and chemical evolution related to "real" meteorological situations. Model simulation during the chosen winter shows intense PSC formation, with noticeable local HNO3 capture by PSCs, and the activation of vortex air leading to chlorine production and subsequent O3 destruction. The resulting model fields show generally good agreement with satellite data (MLS and TOMS, although the available observations, due to their limited number and time/space sparse nature, are not enough to effectively constraint the model. In particular, the model seems to perform well in reproducing the rapid processing of air inside the polar vortex on PSC converting reservoir species in active chlorine. In addition, it satisfactorily reproduces the morphology of the continuous O3

  12. STRATAQ: A three-dimensional Chemical Transport Model of the stratosphere

    Directory of Open Access Journals (Sweden)

    B. Grassi

    Full Text Available A three-dimensional (3-D Chemical Transport Model (CTM of the stratosphere has been developed and used for a test study of the evolution of chemical species in the arctic lower stratosphere during winter 1996/97. This particular winter has been chosen for testing the model’s capabilities for its remarkable dynamical situation (very cold and strong polar vortex along with the availability of sparse chlorine, HNO3 and O3 data, showing also very low O3 values in late March/April. Due to those unusual features, the winter 1996/97 can be considered an excellent example of the impact of both dynamics and heterogeneous reactions on the chemistry of the stratosphere. Model integration has been performed from January to March 1997 and the resulting long-lived and short-lived tracer fields compared with available measurements. The model includes a detailed gas phase chemical scheme and a parameterization of the heterogeneous reactions occurring on liquid aerosol and polar stratospheric cloud (PSC surfaces. The transport is calculated using a semi-lagrangian flux scheme, forced by meteorological analyses. In such form, the STRATAQ CTM model is suitable for short-term integrations to study transport and chemical evolution related to "real" meteorological situations. Model simulation during the chosen winter shows intense PSC formation, with noticeable local HNO3 capture by PSCs, and the activation of vortex air leading to chlorine production and subsequent O3 destruction. The resulting model fields show generally good agreement with satellite data (MLS and TOMS, although the available observations, due to their limited number and time/space sparse nature, are not enough to effectively constraint the model. In particular, the model seems to perform well in reproducing the rapid processing of air inside the polar vortex on PSC converting reservoir species in active chlorine. In addition, it

  13. The Diversity of Chemical Composition and the Effects on Stellar Evolution and Planetary Habitability

    Science.gov (United States)

    Truitt, Amanda R.

    2017-08-01

    I present a catalog of 1,794 stellar evolution models for solar-type and low-mass stars, which is intended to help characterize real host-stars of interest during the ongoing search for potentially habitable exoplanets. The main grid is composed of 904 tracks, for 0.5-1.2 M solar masses at scaled metallicity values of 0.1-1.5 Z solar masses and specific elemental abundance ratio values of 0.44-2.28 O/Fe solar masses, 0.58-1.72 C/Fe solar masses, 0.54-1.84 Mg/Fe solar masses, and 0.5-2.0 Ne/Fe solar masses. The catalog includes a small grid of late stage evolutionary tracks (25 models), as well as a grid of M-dwarf stars for 0.1-0.45 M solar masses (856 models). The time-dependent habitable zone evolution is calculated for each track, and is strongly dependent on stellar mass, effective temperature, and luminosity parameterizations. I have also developed a subroutine for the stellar evolution code TYCHO that implements a minimalist coupled model for estimating changes in the stellar X-ray luminosity, mass loss, rotational velocity, and magnetic activity over time; to test the utility of the updated code, I created a small grid (9 models) for solar-mass stars, with variations in rotational velocity and scaled metallicity. Including this kind of information in the catalog will ultimately allow for a more robust consideration of the long-term conditions that orbiting planets may experience. In order to gauge the true habitability potential of a given planetary system, it is extremely important to characterize the host-star's mass, specific chemical composition, and thus the timescale over which the star will evolve. It is also necessary to assess the likelihood that a planet found in the "instantaneous" habitable zone has actually had sufficient time to become "detectably" habitable. This catalog provides accurate stellar evolution predictions for a large collection of theoretical host-stars; the models are of particular utility in that they represent the real

  14. Phase and Texture Evolution in Chemically Derived PZT Thin Films on Pt Substrates

    Science.gov (United States)

    2014-09-01

    function of heating rate. The FWHM of the Ill PZT texture components is sim 2978 Journal of the American Ceramic Society Mhin et al. Vol. 97, No. 9...Z39.18 ABSTRACT Phase and Texture Evolution in Chemically Derived PZT Thin Films on Pt Substrates Report Title The crystallization of lead zirconate...phase influencing texture evolution. The results suggest that PZT nucleates directly on Pt, which explains the observation of a more highly oriented

  15. A distributed snow-evolution modeling system (SnowModel)

    Science.gov (United States)

    Glen E. Liston; Kelly. Elder

    2006-01-01

    SnowModel is a spatially distributed snow-evolution modeling system designed for application in landscapes, climates, and conditions where snow occurs. It is an aggregation of four submodels: MicroMet defines meteorological forcing conditions, EnBal calculates surface energy exchanges, SnowPack simulates snow depth and water-equivalent evolution, and SnowTran-3D...

  16. Evolution of a chemically reacting plume in a ventilated room

    Science.gov (United States)

    Conroy, D. T.; Smith, Stefan G. Llewellyn; Caulfield, C. P.

    2005-08-01

    The dynamics of a second-order chemical reaction in an enclosed space driven by the mixing produced by a turbulent buoyant plume are studied theoretically, numerically and experimentally. An isolated turbulent buoyant plume source is located in an enclosure with a single external opening. Both the source and the opening are located at the bottom of the enclosure. The enclosure is filled with a fluid of a given density with a fixed initial concentration of a chemical. The source supplies a constant volume flux of fluid of different density containing a different chemical of known and constant concentration. These two chemicals undergo a second-order non-reversible reaction, leading to the creation of a third product chemical. For simplicity, we restrict attention to the situation where the reaction process does not affect the density of the fluids involved. Because of the natural constraint of volume conservation, fluid from the enclosure is continually vented. We study the evolution of the various chemical species as they are advected by the developing ventilated filling box process within the room that is driven by the plume dynamics. In particular, we study both the mean and vertical distributions of the chemical species as a function of time within the room. We compare the results of analogue laboratory experiments with theoretical predictions derived from reduced numerical models, and find excellent agreement. Important parameters for the behaviour of the system are associated with the source volume flux and specific momentum flux relative to the source specific buoyancy flux, the ratio of the initial concentrations of the reacting chemical input in the plume and the reacting chemical in the enclosed space, the reaction rate of the chemicals and the aspect ratio of the room. Although the behaviour of the system depends on all these parameters in a non-trivial way, in general the concentration within the room of the chemical input at the isolated source passes

  17. Durability of cement-based materials: modeling of the influence of physical and chemical equilibria on the microstructure and the residual mechanical properties

    International Nuclear Information System (INIS)

    Guillon, E.

    2004-09-01

    A large part of mechanical and durability characteristics of cement-based materials comes from the performances of the hydrated cement, cohesive matrix surrounding the granular skeleton. Experimental studies, in situ or in laboratory, associated to models, have notably enhanced knowledge on the cement material and led to adapted formulations to specific applications or particularly aggressive environments. Nevertheless, these models, developed for precise cases, do not permit to specifically conclude for other experimental conclusions. To extend its applicability domain, we propose a new evolutive approach, based on reactive transport expressed at the microstructure scale of the cement. In a general point of view, the evolution of the solid compounds of the cement matrix, by dissolutions or precipitations, during chemical aggressions can be related to the pore solution evolution, and this one relied to the ionic exchanges with the external environment. By the utilization of a geochemical code associated to a thermodynamical database and coupled to a 3D transport model, this approach authorizes the study of all aggressive solution. The approach has been validated by the comparison of experimental observations to simulated degradations for three different environments (pure water, mineralized water, seawater) and on three different materials (CEM I Portland cement with 0.25, 0.4 and 0.5 water-to cement ratio). The microstructural approach permits also to have access to mechanical properties evolutions. During chemical aggressions, the cement matrix evolution is traduced in a microstructure evolution. This one is represented from 3D images similarly to the models developed at NIST (National Institute of Standards and Technology). A new finite-element model, validated on previous tests or models, evaluates the stiffness of the cement paste, using as a mesh these microstructures. Our approach identifies and quantifies the major influence of porosity and its spatial

  18. The importance of glyceraldehyde radiolysis in chemical evolution

    International Nuclear Information System (INIS)

    Cruz-Castaneda, J.; Melendez-Lopez, A.; Buhse, T.; Ramos-Bernal, S.; Camargo-Raya, C.; Negron-Mendoza, A.; Fuentes-Carreon, C.; Universidad Nacional Autonoma de Mexico, Mexico City

    2017-01-01

    Studies in chemical evolution are intended to demonstrate how compounds of biological importance are generated from substances that could have been found in abiotic conditions on the primitive Earth or in extraterrestrial environments. In this context, the aim of the present work was to examine the behavior of DL-glyceraldehyde in both aqueous solution and solid samples under gamma irradiation. We irradiated dl-glyceraldehyde at different doses and temperatures with a gamma source; even at low doses and temperature (77 K), free radicals were detected. Among the products formed were ethylene glycol and glycolaldehyde. Some sugar-like compounds were also detected. (author)

  19. Modeling of the chemical stage in water radiolysis using Petri nets

    International Nuclear Information System (INIS)

    Barilla, J; Simr, P; Lokajíček, M; Pisaková, H

    2014-01-01

    The biological effect of ionizing radiation is mediated practically always by the clusters of radicals formed by densely ionizing track ends of primary or secondary particles. In the case of low-LET radiation the direct effect may be practically neglected and the radical clusters meet a DNA molecule always some time after their formation. The corresponding damage effect (formation of DSB) depends then on the evolution running in individual clusters, being influenced by present chemical agents. Two main parallel processes influence then final effect: diffusion of corresponding radical clusters (lowering radical concentrations) and chemical reactions of all chemical substances present in the clusters. The processes running in the corresponding radical clusters will be modeled with the help of continuous Petri net, which enables us to study the concurrent influence of both the processes: lowering concentration of radicals due diffusion and due chemical reactions. The given model may be helpful especially when the effect of radicals on DSB formation (DNA damage) at the presence of different substances influencing radiobiological effect is to be studied

  20. A Distributed Snow Evolution Modeling System (SnowModel)

    Science.gov (United States)

    Liston, G. E.; Elder, K.

    2004-12-01

    A spatially distributed snow-evolution modeling system (SnowModel) has been specifically designed to be applicable over a wide range of snow landscapes, climates, and conditions. To reach this goal, SnowModel is composed of four sub-models: MicroMet defines the meteorological forcing conditions, EnBal calculates surface energy exchanges, SnowMass simulates snow depth and water-equivalent evolution, and SnowTran-3D accounts for snow redistribution by wind. While other distributed snow models exist, SnowModel is unique in that it includes a well-tested blowing-snow sub-model (SnowTran-3D) for application in windy arctic, alpine, and prairie environments where snowdrifts are common. These environments comprise 68% of the seasonally snow-covered Northern Hemisphere land surface. SnowModel also accounts for snow processes occurring in forested environments (e.g., canopy interception related processes). SnowModel is designed to simulate snow-related physical processes occurring at spatial scales of 5-m and greater, and temporal scales of 1-hour and greater. These include: accumulation from precipitation; wind redistribution and sublimation; loading, unloading, and sublimation within forest canopies; snow-density evolution; and snowpack ripening and melt. To enhance its wide applicability, SnowModel includes the physical calculations required to simulate snow evolution within each of the global snow classes defined by Sturm et al. (1995), e.g., tundra, taiga, alpine, prairie, maritime, and ephemeral snow covers. The three, 25-km by 25-km, Cold Land Processes Experiment (CLPX) mesoscale study areas (MSAs: Fraser, North Park, and Rabbit Ears) are used as SnowModel simulation examples to highlight model strengths, weaknesses, and features in forested, semi-forested, alpine, and shrubland environments.

  1. A transformation theory of stochastic evolution in Red Moon methodology to time evolution of chemical reaction process in the full atomistic system.

    Science.gov (United States)

    Suzuki, Yuichi; Nagaoka, Masataka

    2017-05-28

    Atomistic information of a whole chemical reaction system, e.g., instantaneous microscopic molecular structures and orientations, offers important and deeper insight into clearly understanding unknown chemical phenomena. In accordance with the progress of a number of simultaneous chemical reactions, the Red Moon method (a hybrid Monte Carlo/molecular dynamics reaction method) is capable of simulating atomistically the chemical reaction process from an initial state to the final one of complex chemical reaction systems. In the present study, we have proposed a transformation theory to interpret the chemical reaction process of the Red Moon methodology as the time evolution process in harmony with the chemical kinetics. For the demonstration of the theory, we have chosen the gas reaction system in which the reversible second-order reaction H 2 + I 2  ⇌ 2HI occurs. First, the chemical reaction process was simulated from the initial configurational arrangement containing a number of H 2 and I 2 molecules, each at 300 K, 500 K, and 700 K. To reproduce the chemical equilibrium for the system, the collision frequencies for the reactions were taken into consideration in the theoretical treatment. As a result, the calculated equilibrium concentrations [H 2 ] eq and equilibrium constants K eq at all the temperatures were in good agreement with their corresponding experimental values. Further, we applied the theoretical treatment for the time transformation to the system and have shown that the calculated half-life τ's of [H 2 ] reproduce very well the analytical ones at all the temperatures. It is, therefore, concluded that the application of the present theoretical treatment with the Red Moon method makes it possible to analyze reasonably the time evolution of complex chemical reaction systems to chemical equilibrium at the atomistic level.

  2. Modeling the evolution of the aerosol cloud of toxicants in the atmosphere

    Directory of Open Access Journals (Sweden)

    Bondarchuk Ivan

    2017-01-01

    Full Text Available Using the methods of mathematical modeling, the formation and evolution of aerosol clouds of toxicants in the atmosphere from the chemical industry enterprises, thermal power engineering and rocket carriers of space vehicles is analyzed. The processes of dynamic interaction of drops between themselves and a two-phase flow, processes of agglomeration, crushing and evaporation of aerosol particles are taken into account. The results of numerical calculations are presented.

  3. GALACTIC CHEMICAL EVOLUTION: THE IMPACT OF THE 13C-POCKET STRUCTURE ON THE s -PROCESS DISTRIBUTION

    International Nuclear Information System (INIS)

    Bisterzo, S.; Travaglio, C.; Wiescher, M.; Käppeler, F.; Gallino, R.

    2017-01-01

    The solar s -process abundances have been analyzed in the framework of a Galactic Chemical Evolution (GCE) model. The aim of this work is to implement the study by Bisterzo et al., who investigated the effect of one of the major uncertainties of asymptotic giant branch (AGB) yields, the internal structure of the 13 C pocket. We present GCE predictions of s -process elements computed with additional tests in the light of suggestions provided in recent publications. The analysis is extended to different metallicities, by comparing GCE results and updated spectroscopic observations of unevolved field stars. We verify that the GCE predictions obtained with different tests may represent, on average, the evolution of selected neutron-capture elements in the Galaxy. The impact of an additional weak s -process contribution from fast-rotating massive stars is also explored.

  4. Chemical kinetics and modeling of planetary atmospheres

    Science.gov (United States)

    Yung, Yuk L.

    1990-01-01

    A unified overview is presented for chemical kinetics and chemical modeling in planetary atmospheres. The recent major advances in the understanding of the chemistry of the terrestrial atmosphere make the study of planets more interesting and relevant. A deeper understanding suggests that the important chemical cycles have a universal character that connects the different planets and ultimately link together the origin and evolution of the solar system. The completeness (or incompleteness) of the data base for chemical kinetics in planetary atmospheres will always be judged by comparison with that for the terrestrial atmosphere. In the latter case, the chemistry of H, O, N, and Cl species is well understood. S chemistry is poorly understood. In the atmospheres of Jovian planets and Titan, the C-H chemistry of simple species (containing 2 or less C atoms) is fairly well understood. The chemistry of higher hydrocarbons and the C-N, P-N chemistry is much less understood. In the atmosphere of Venus, the dominant chemistry is that of chlorine and sulfur, and very little is known about C1-S coupled chemistry. A new frontier for chemical kinetics both in the Earth and planetary atmospheres is the study of heterogeneous reactions. The formation of the ozone hole on Earth, the ubiquitous photochemical haze on Venus and in the Jovian planets and Titan all testify to the importance of heterogeneous reactions. It remains a challenge to connect the gas phase chemistry to the production of aerosols.

  5. Simulation of the evolution of fused silica's surface defect during wet chemical etching

    Science.gov (United States)

    Liu, Taixiang; Yang, Ke; Li, Heyang; Yan, Lianghong; Yuan, Xiaodong; Yan, Hongwei

    2017-08-01

    Large high-power-laser facility is the basis for achieving inertial confinement fusion, one of whose missions is to make fusion energy usable in the near future. In the facility, fused silica optics plays an irreplaceable role to conduct extremely high-intensity laser to fusion capsule. But the surface defect of fused silica is a major obstacle limiting the output power of the large laser facility and likely resulting in the failure of ignition. To mitigate, or event to remove the surface defect, wet chemical etching has been developed as a practical way. However, how the surface defect evolves during wet chemical etching is still not clearly known so far. To address this problem, in this work, the three-dimensional model of surface defect is built and finite difference time domain (FDTD) method is developed to simulate the evolution of surface defect during etching. From the simulation, it is found that the surface defect will get smooth and result in the improvement of surface quality of fused silica after etching. Comparatively, surface defects (e.g. micro-crack, scratch, series of pinholes, etc.) of a typical fused silica at different etching time are experimentally measured. It can be seen that the simulation result agrees well with the result of experiment, indicating the FDTD method is valid for investigating the evolution of surface defect during etching. With the finding of FDTD simulation, one can optimize the treatment process of fused silica in practical etching or even to make the initial characterization of surface defect traceable.

  6. Micro-poromechanics model of fluid-saturated chemically active fibrous media.

    Science.gov (United States)

    Misra, Anil; Parthasarathy, Ranganathan; Singh, Viraj; Spencer, Paulette

    2015-02-01

    We have developed a micromechanics based model for chemically active saturated fibrous media that incorporates fiber network microstructure, chemical potential driven fluid flow, and micro-poromechanics. The stress-strain relationship of the dry fibrous media is first obtained by considering the fiber behavior. The constitutive relationships applicable to saturated media are then derived in the poromechanics framework using Hill's volume averaging. The advantage of this approach is that the resultant continuum model accounts for the discrete nature of the individual fibers while retaining a form suitable for porous materials. As a result, the model is able to predict the influence of micro-scale phenomena, such as the fiber pre-strain caused by osmotic effects and evolution of fiber network structure with loading, on the overall behavior and in particular, on the poromechanics parameters. Additionally, the model can describe fluid-flow related rate-dependent behavior under confined and unconfined conditions and varying chemical environments. The significance of the approach is demonstrated by simulating unconfined drained monotonic uniaxial compression under different surrounding fluid bath molarity, and fluid-flow related creep and relaxation at different loading-levels and different surrounding fluid bath molarity. The model predictions conform to the experimental observations for saturated soft fibrous materials. The method can potentially be extended to other porous materials such as bone, clays, foams and concrete.

  7. General constraints on the age and chemical evolution of the Galaxy

    International Nuclear Information System (INIS)

    Meyer, B.S.; Schramm, D.N.

    1986-05-01

    The formalism of Schramm and Wasserburg (1970) for determining the mean age of the elements is extended. Model-independent constraints (constraints that are independent of a specific form for the effective nucleosynthesis rate and Galactic chemical evolution over time) are derived on the first four terms in the expansion giving the mean age of the elements, and from these constraints limits are derived on the total duration of nucleosynthesis. These limits require only input of the Schramm-Wasserburg parameter Δ/sup max/ and of the ratio of the mean time for formation of the elements to the total duration of nucleosynthesis, t/sub nu//T. The former quantity is a function of nuclear input parameters. Limits on the latter are obtained from constraints on the relative rate of nucleosynthesis derived from the 232 Th/ 238 U, 235 U/ 238 U, and shorter-lived chronometric pairs. 65 refs

  8. Features in chemical kinetics. I. Signatures of self-emerging dimensional reduction from a general format of the evolution law.

    Science.gov (United States)

    Nicolini, Paolo; Frezzato, Diego

    2013-06-21

    Simplification of chemical kinetics description through dimensional reduction is particularly important to achieve an accurate numerical treatment of complex reacting systems, especially when stiff kinetics are considered and a comprehensive picture of the evolving system is required. To this aim several tools have been proposed in the past decades, such as sensitivity analysis, lumping approaches, and exploitation of time scales separation. In addition, there are methods based on the existence of the so-called slow manifolds, which are hyper-surfaces of lower dimension than the one of the whole phase-space and in whose neighborhood the slow evolution occurs after an initial fast transient. On the other hand, all tools contain to some extent a degree of subjectivity which seems to be irremovable. With reference to macroscopic and spatially homogeneous reacting systems under isothermal conditions, in this work we shall adopt a phenomenological approach to let self-emerge the dimensional reduction from the mathematical structure of the evolution law. By transforming the original system of polynomial differential equations, which describes the chemical evolution, into a universal quadratic format, and making a direct inspection of the high-order time-derivatives of the new dynamic variables, we then formulate a conjecture which leads to the concept of an "attractiveness" region in the phase-space where a well-defined state-dependent rate function ω has the simple evolution ω[over dot]=-ω(2) along any trajectory up to the stationary state. This constitutes, by itself, a drastic dimensional reduction from a system of N-dimensional equations (being N the number of chemical species) to a one-dimensional and universal evolution law for such a characteristic rate. Step-by-step numerical inspections on model kinetic schemes are presented. In the companion paper [P. Nicolini and D. Frezzato, J. Chem. Phys. 138, 234102 (2013)] this outcome will be naturally related to the

  9. A recursive microfluidic platform to explore the emergence of chemical evolution

    Directory of Open Access Journals (Sweden)

    David Doran

    2017-08-01

    Full Text Available We propose that a chemically agnostic approach to explore the origin of life, using an automated recursive platform based on droplet microfluidics, could be used to induce artificial chemical evolution by iterations of growth, speciation, selection, and propagation. To explore this, we set about designing an open source prototype of a fully automated evolution machine, comprising seven modules. These modules are a droplet generator, droplet transfer, passive and active size sorting, splitter, incubation chamber, reservoir, and injectors, all run together via a LabVIEWTM program integration system. Together we aim for the system to be used to drive cycles of droplet birth, selection, fusion, and propagation. As a proof of principle, in addition to the working individual modules, we present data showing the osmotic exchange of glycylglycine containing and pure aqueous droplets, showing that the fittest droplets exhibit higher osomolarity relative to their neighbours, and increase in size compared to their neighbours. This demonstrates the ability of our platform to explore some different physicochemical conditions, combining the efficiency and unbiased nature of automation with our ability to select droplets as functional units based on simple criteria.

  10. Chemical evolution of Titan’s aerosol analogues under VUV irradiation

    Science.gov (United States)

    Carrasco, Nathalie; Gavilan, Lisseth; Tigrine, Sarah; Vettier, Ludovic; Nahon, Laurent; Pernot, Pascal

    2017-10-01

    Since the Cassini-CAPS measurements, organic aerosols are known to be present and formed at high altitudes in the diluted and partially ionized medium that is Titan’s ionosphere [1].After production in the ionosphere, Titan’s aerosols evolve through microphysics during their sedimentation down to Titan’s surface [2]. Starting with a few nanomers size in the upper atmosphere, they reach a fractal structure of a few hundreds nanometers close to the surface [3]. During sedimentation, aerosols are also submitted to solar irradiation. As laboratory analogs of Titan’s atmospheric aerosols (tholins) show a strong UV absorption [4], we suspect that VUV irradiation could also induce a chemical evolution of Titan’s aerosols during their descent in Titan’s atmosphere.The aim of this work ist to simulate the irradiation process occuring on the aerosols in Titan’s atmosphere and to address whether this irradiation impacts the chemical composition of the organic solids. First aerosol analogues were produced in a N2-CH4 plasma discharge as thin organic films of a few hundreds of nanometers thick [5]. Then those were irradiated at Lyman-α wavelength, the strongest VUV line in the solar spectrum, with a high photon flux on a synchrotron VUV beamline. We will present and discuss the significant chemical evolutions observed on the analogues after VUV irradiation by mid-IR absorption spectroscopy.[1] Waite et al. (2009) Science , 316, p. 870[2] Lavvas et al. (2011) Astrophysical Journal, 728:80[3] Tomasko et al. (2008) Planetary and Space Science, 56, p. 669[4] Mahjoub et al. (2012) Icarus 221, P. 670[5] Carrasco et al. (2016) Planetary and Space Science, 128, p. 52

  11. Quantitative interface models for simulating microstructure evolution

    International Nuclear Information System (INIS)

    Zhu, J.Z.; Wang, T.; Zhou, S.H.; Liu, Z.K.; Chen, L.Q.

    2004-01-01

    To quantitatively simulate microstructural evolution in real systems, we investigated three different interface models: a sharp-interface model implemented by the software DICTRA and two diffuse-interface models which use either physical order parameters or artificial order parameters. A particular example is considered, the diffusion-controlled growth of a γ ' precipitate in a supersaturated γ matrix in Ni-Al binary alloys. All three models use the thermodynamic and kinetic parameters from the same databases. The temporal evolution profiles of composition from different models are shown to agree with each other. The focus is on examining the advantages and disadvantages of each model as applied to microstructure evolution in alloys

  12. LLNL Chemical Kinetics Modeling Group

    Energy Technology Data Exchange (ETDEWEB)

    Pitz, W J; Westbrook, C K; Mehl, M; Herbinet, O; Curran, H J; Silke, E J

    2008-09-24

    The LLNL chemical kinetics modeling group has been responsible for much progress in the development of chemical kinetic models for practical fuels. The group began its work in the early 1970s, developing chemical kinetic models for methane, ethane, ethanol and halogenated inhibitors. Most recently, it has been developing chemical kinetic models for large n-alkanes, cycloalkanes, hexenes, and large methyl esters. These component models are needed to represent gasoline, diesel, jet, and oil-sand-derived fuels.

  13. A guide to the coupled chemical equilibria and migration code CHEQMATE

    International Nuclear Information System (INIS)

    Haworth, A.; Sharland, S.M.; Tasker, P.W.; Tweed, C.J.

    1988-02-01

    The CHEQMATE (CHemical EQuilibrium with Migration and Transport Equations) program has been developed to model the evolution of spatially inhomogeneous aqueous chemical systems. CHEQMATE models one-dimensional diffusion and electromigration of ionic species with chemical equilibration provided by the geochemical code PHREEQE. The transport and chemical parts of the CHEQMATE code are iteratively coupled, so that local chemical equilibrium is maintained as the transport processes evolve. CHEQMATE is very flexible and can easily be applied to many different evolving chemical systems. It has principally been used to study the evolution of the chemical environment in and around a nuclear waste repository. (author)

  14. QSO evolution in the interaction model

    International Nuclear Information System (INIS)

    De Robertis, M.

    1985-01-01

    QSO evolution is investigated according to the interaction hypothesis described most recently by Stockton (1982), in which activity results from an interaction between two galaxies resulting in the transfer of gas onto a supermassive black hole (SBH) at the center of at least one participant. Explicit models presented here for interactions in cluster environments show that a peak QSO population can be formed in this way at zroughly-equal2--3, with little activity prior to this epoch. Calculated space densities match those inferred from observations for this epoch. Substantial density evolution is expected in such models, since, after virialization, conditions in the cores of rich clusters lead to the depletion of gas-rich systems through ram-pressure stripping. Density evolution parameters of 6--12 are easily accounted for. At smaller redshifts, however, QSOs should be found primarily in poor clusters or groups. Probability estimates provided by this model are consistent with local estimates for the observed number of QSOs per interaction. Significant luminosity-dependent evolution might also be expected in these models. It is suggested that the mean SBH mass increases with lookback time, leading to a statistical brightening with redshift. Undoubtedly, both forms of evolution contribute to the overall QSO luminosity function

  15. Modeling shoreface profile evolution

    NARCIS (Netherlands)

    Stive, M.J.F.; De Vriend, H.J.

    1995-01-01

    Current knowledge of hydro-, sediment and morpho-dynamics in the shoreface environment is insufficient to undertake shoreface-profile evolution modelling on the basis of first physical principles. We propose a simple, panel-type model to map observed behaviour. The internal dynamics are determined

  16. Modelling shoreface profile evolution

    NARCIS (Netherlands)

    Stive, Marcel J.F.; de Vriend, Huib J.

    1995-01-01

    Current knowledge of hydro-, sediment and morpho-dynamics in the shoreface environment is insufficient to undertake shoreface-profile evolution modelling on the basis of first physical principles. We propose a simple, panel-type model to map observed behaviour. The internal dynamics are determined

  17. Conference on chemical evolution and the origin of life: Self-organization of the macromolecules of life

    International Nuclear Information System (INIS)

    1993-10-01

    The formation of biomolecules was a necessary step in the evolution of life on earth. This interdisciplinary conference emphasized the role of replication in processes of self-organization of biological macromolecules. The present document contains abstracts of the 26 contributions to the conference on chemical evolution. The individual contributions have been indexed separately for the database

  18. Effect of increasing helium content and disk dwarfs evolution on the chemical enrichment of the galaxy

    Energy Technology Data Exchange (ETDEWEB)

    Caimmi, R [Padua Univ. (Italy). Ist. di Astronomia

    1979-07-01

    The author deals with two main effects: First the empirical metal abundance distribution in Main Sequence disk dwarfs of the solar neighbourhood, and second, the theoretical possibility of (i) an increased helium content as the Galaxy evolves, and (ii) the presence of evolutionary effects in disk dwarfs (i.e., the age of some or all stars considered up to the subgiant phase is not necessarily longer than the age of the galactic disk). Account is taken of a linear increase of helium content with metal content, and some constraints are imposed relative to initial, solar and present-day observed values of Y and Z, and to observed relative helium to heavy element enrichment, ..delta..Y/..delta..Z. In this way, little influence is found on the empirical metal abundance distribution in the range 0<=..delta..Y/..delta..Z<=3, while larger values of ..delta..Y/..delta..Zwould lead to a more significant influence. 'Evolved' and 'unevolved' theoretical metal abundance distributions are derived by accounting for a two-phase model of chemical evolution of galaxies and for a linear mass dependence of star lifetimes in the spectral range G2V-G8V and are compared with the empirical distribution. All are in satisfactory agreement due to systematic shift data by different observations; several values of collapse time Tsub(c) and age of the Galaxy T are also considered. Finally, models of chemical evolution invoking homogeneous collapse without infall and inhomogeneous collapse with infall, are briefly discussed relative to the empirical metal abundance distribution in Main Sequence disk dwarfs of the solar neighbourhood.

  19. Galaxy formation with radiative and chemical feedback

    NARCIS (Netherlands)

    Graziani, L.; Salvadori, S.; Schneider, R.; Kawata, D.; de Bennassuti, M.; Maselli, A.

    Here we introduce GAMESH, a novel pipeline that implements self-consistent radiative and chemical feedback in a computational model of galaxy formation. By combining the cosmological chemical-evolution model GAMETE with the radiative transfer code CRASH, GAMESH can post-process realistic outputs of

  20. Transport and Chemical Evolution over the Pacific (TRACE-P) aircraft mission: Design, execution, and first results

    Science.gov (United States)

    Jacob, Daniel J.; Crawford, James H.; Kleb, Mary M.; Connors, Vickie S.; Bendura, Richard J.; Raper, James L.; Sachse, Glen W.; Gille, John C.; Emmons, Louisa; Heald, Colette L.

    2003-10-01

    The NASA Transport and Chemical Evolution over the Pacific (TRACE-P) aircraft mission was conducted in February-April 2001 over the NW Pacific (1) to characterize the Asian chemical outflow and relate it quantitatively to its sources and (2) to determine its chemical evolution. It used two aircraft, a DC-8 and a P-3B, operating out of Hong Kong and Yokota Air Force Base (near Tokyo), with secondary sites in Hawaii, Wake Island, Guam, Okinawa, and Midway. The aircraft carried instrumentation for measurements of long-lived greenhouse gases, ozone and its precursors, aerosols and their precursors, related species, and chemical tracers. Five chemical transport models (CTMs) were used for chemical forecasting. Customized bottom-up emission inventories for East Asia were generated prior to the mission to support chemical forecasting and to serve as a priori for evaluation with the aircraft data. Validation flights were conducted for the Measurements Of Pollution In The Troposphere (MOPITT) satellite instrument and revealed little bias (6 ± 2%) in the MOPITT measurements of CO columns. A major event of transpacific Asian pollution was characterized through combined analysis of TRACE-P and MOPITT data. The TRACE-P observations showed that cold fronts sweeping across East Asia and the associated warm conveyor belts (WCBs) are the dominant pathway for Asian outflow to the Pacific in spring. The WCBs lift both anthropogenic and biomass burning (SE Asia) effluents to the free troposphere, resulting in complex chemical signatures. The TRACE-P data are in general consistent with a priori emission inventories, lending confidence in our ability to quantify Asian emissions from socioeconomic data and emission factors. However, the residential combustion source in rural China was found to be much larger than the a priori, and there were also unexplained chemical enhancements (HCN, CH3Cl, OCS, alkylnitrates) in Chinese urban plumes. The Asian source of CCl4 was found to be much

  1. The effects of the initial mass function on the chemical evolution of elliptical galaxies

    Science.gov (United States)

    De Masi, Carlo; Matteucci, F.; Vincenzo, F.

    2018-03-01

    We describe the use of our chemical evolution model to reproduce the abundance patterns observed in a catalogue of elliptical galaxies from the Sloan Digital Sky Survey Data Release 4. The model assumes ellipticals form by fast gas accretion, and suffer a strong burst of star formation followed by a galactic wind, which quenches star formation. Models with fixed initial mass function (IMF) failed in simultaneously reproducing the observed trends with the galactic mass. So, we tested a varying IMF; contrary to the diffused claim that the IMF should become bottom heavier in more massive galaxies, we find a better agreement with data by assuming an inverse trend, where the IMF goes from being bottom heavy in less massive galaxies to top heavy in more massive ones. This naturally produces a downsizing in star formation, favouring massive stars in largest galaxies. Finally, we tested the use of the integrated Galactic IMF, obtained by averaging the canonical IMF over the mass distribution function of the clusters where star formation is assumed to take place. We combined two prescriptions, valid for different SFR regimes, to obtain the Integrated Initial Mass Function values along the whole evolution of the galaxies in our models. Predicted abundance trends reproduce the observed slopes, but they have an offset relative to the data. We conclude that bottom-heavier IMFs do not reproduce the properties of the most massive ellipticals, at variance with previous suggestions. On the other hand, an IMF varying with galactic mass from bottom heavier to top heavier should be preferred.

  2. International conference on the performance of engineered barriers. Physical and chemical properties, behaviour and evolution. Short abstracts

    Energy Technology Data Exchange (ETDEWEB)

    Schaefers, Annika; Fahland, Sandra (eds.)

    2014-08-01

    The volume includes the abstracts of the papers presented at the international conference on the performance of engineered barrier systems, their physical and chemical properties, behavior and evolution. The papers cover the topics bentonite buffers, radioactive waste repository safety, geophysical and geochemical property monitoring, repository sealing materials, thermo-hydro-mechanical characterization, gas injection tests, hydration and heating tests, clay-iron interaction experiments, water retention behavior, thermal stability of materials, numerical modeling studies, long-term simulations, thermo-hydrologic phenomena, uncertainty and sensitivity studies, probabilistic assessments, preliminary safety analyses of Gorleben.

  3. A coupled THC model of the FEBEX in situ test with bentonite swelling and chemical and thermal osmosis

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, L.; Samper, J.; Montenegro, L.

    2011-04-01

    The performance assessment of a geological repository for radioactive waste requires quantifying the geochemical evolution of the bentonite engineered barrier. This barrier will be exposed to coupled thermal (T), hydrodynamic (H), mechanical (M) and chemical (C) processes. This paper presents a coupled THC model of the FEBEX (Full-scale Engineered Barrier EXperiment) in situ test which accounts for bentonite swelling and chemical and thermal osmosis. Model results attest the relevance of thermal osmosis and bentonite swelling for the geochemical evolution of the bentonite barrier while chemical osmosis is found to be almost irrelevant. The model has been tested with data collected after the dismantling of heater 1 of the in situ test. The model reproduces reasonably well the measured temperature, relative humidity, water content and inferred geochemical data. However, it fails to mimic the solute concentrations at the heater-bentonite and bentonite-granite interfaces because the model does not account for the volume change of bentonite, the CO{sub 2}(g) degassing and the transport of vapor from the bentonite into the granite. The inferred HCO{sub 3}{sup -} and pH data cannot be explained solely by solute transport, calcite dissolution and protonation/deprotonation by surface complexation, suggesting that such data may be affected also by other reactions.

  4. A coupled THC model of the FEBEX in situ test with bentonite swelling and chemical and thermal osmosis

    International Nuclear Information System (INIS)

    Zheng, L.; Samper, J.; Montenegro, L.

    2011-01-01

    The performance assessment of a geological repository for radioactive waste requires quantifying the geochemical evolution of the bentonite engineered barrier. This barrier will be exposed to coupled thermal (T), hydrodynamic (H), mechanical (M) and chemical (C) processes. This paper presents a coupled THC model of the FEBEX (Full-scale Engineered Barrier EXperiment) in situ test which accounts for bentonite swelling and chemical and thermal osmosis. Model results attest the relevance of thermal osmosis and bentonite swelling for the geochemical evolution of the bentonite barrier while chemical osmosis is found to be almost irrelevant. The model has been tested with data collected after the dismantling of heater 1 of the in situ test. The model reproduces reasonably well the measured temperature, relative humidity, water content and inferred geochemical data. However, it fails to mimic the solute concentrations at the heater-bentonite and bentonite-granite interfaces because the model does not account for the volume change of bentonite, the CO 2 (g) degassing and the transport of vapor from the bentonite into the granite. The inferred HCO 3 - and pH data cannot be explained solely by solute transport, calcite dissolution and protonation/deprotonation by surface complexation, suggesting that such data may be affected also by other reactions.

  5. The Role of Sexual Selection in the Evolution of Chemical Signals in Insects

    Directory of Open Access Journals (Sweden)

    Sandra Steiger

    2014-06-01

    Full Text Available Chemical communication is the most ancient and widespread form of communication. Yet we are only beginning to grasp the complexity of chemical signals and the role they play in sexual selection. Focusing on insects, we review here the recent progress in the field of olfactory-based sexual selection. We will show that there is mounting empirical evidence that sexual selection affects the evolution of chemical traits, but form and strength of selection differ between species. Studies indicate that some chemical signals are expressed in relation to an individual’s condition and depend, for example, on age, immunocompetence, fertility, body size or degree of inbreeding. Males or females might benefit by choosing based on those traits, gaining resources or “good genes”. Other chemical traits appear to reliably reflect an individual’s underlying genotype and are suitable to choose a mating partner that matches best the own genotype.

  6. The G-dwarf problem and the closed-box models of Galactic evolution

    International Nuclear Information System (INIS)

    Francois, P.; Vangioni-Flam, E.; Audouze, J.

    1990-01-01

    The paucity of very iron-poor stars in the Galactic disk with respect to the predictions of the simple model of Galactic chemical evolution (the notorious G-dwarf problem) is one of the most fundamental constraints of Galactic evolutionary models. This paper tests recently proposed models, with bimodal and varying star formation rates, against the G-dwarf metallicity distribution, the gas/total mass ratio in the solar vicinity, the age-metallicity relation, and the abundances of deuterium, O-16, Mg-24, Si-28, and Fe-56 at the birth of the sun. It is shown that none of these models agree entirely with the data, but that it is possible to find a combination of the two models leading to reasonable results. 35 refs

  7. Contemporary Ecological Interactions Improve Models of Past Trait Evolution.

    Science.gov (United States)

    Hutchinson, Matthew C; Gaiarsa, Marília P; Stouffer, Daniel B

    2018-02-20

    Despite the fact that natural selection underlies both traits and interactions, evolutionary models often neglect that ecological interactions may, and in many cases do, influence the evolution of traits. Here, we explore the interdependence of ecological interactions and functional traits in the pollination associations of hawkmoths and flowering plants. Specifically, we develop an adaptation of the Ornstein-Uhlenbeck model of trait evolution that allows us to study the influence of plant corolla depth and observed hawkmoth-plant interactions on the evolution of hawkmoth proboscis length. Across diverse modelling scenarios, we find that the inclusion of contemporary interactions can provide a better description of trait evolution than the null expectation. Moreover, we show that the pollination interactions provide more-likely models of hawkmoth trait evolution when interactions are considered at increasingly finescale groups of hawkmoths. Finally, we demonstrate how the results of best-fit modelling approaches can implicitly support the association between interactions and trait evolution that our method explicitly examines. In showing that contemporary interactions can provide insight into the historical evolution of hawkmoth proboscis length, we demonstrate the clear utility of incorporating additional ecological information to models designed to study past trait evolution.

  8. Geochemical modelling of groundwater evolution and residence time at the Kivetty site

    Energy Technology Data Exchange (ETDEWEB)

    Pitkaenen, P.; Luukkonen, A. [VTT Communities and Infrastructure, Espoo (Finland); Ruotsalainen, P. [Fintact Oy, Helsinki (Finland); Leino-Forsman, H.; Vuorinen, U. [VTT Chemical Technology, Espoo (Finland)

    1998-12-01

    An understanding of the geochemical evolution of groundwater is an essential part of the performance assessment and safety analysis of the final disposal of radioactive waste into the bedrock. The performance of technical barriers and migration of possibly released radionuclides depend on chemical conditions. A prerequisite for understanding these factors is the ability to specify the water-rock interactions which control chemical conditions in groundwater. The objective of this study is to interpret the processes and factors which control the hydrogeochemistry, such as pH and redox conditions. A model of the hydrogeochemical progress in different parts of the bedrock at Kivetty has been created and the significance of chemical reactions along different flowpaths calculated. Long term hydrodynamics have also been evaluated. The interpretation and modelling are based on groundwater samples (38 altogether) obtained from the soil layer, shallow wells in the bedrock, and five deep multi-packered boreholes (KRI-KR5) in the bedrock for which a comprehensive data set on dissolved chemical species and isotopes was available. Some analyses of dissolved gases and their isotopic measurements were also utilised. The data covers the bedrock at Kivetty to a depth of 850m. The results from groundwater chemistry, isotopes, petrography, hydrogeology of the site, geomicrobial studies, and PCA and speciation calculations were used in the evaluation of evolutionary processes at the site. The geochemical interpretation of water-rock interaction, isotope-chemical evolution and C-14 age calculations of groundwater was given a mass-balance approach (NETPATH). Reaction-path calculations (EQ3/6) were used to verify the thermodynamic feasibility of the reaction models obtained. The hydrogeochemistry of Kivetty is characterised by evolution from low-saline-carbonate-rich recharge water towards Na-Ca-Cl-type water. The salinity remains low. The most important changes in the chemistry of the

  9. Geochemical modelling of groundwater evolution and residence time at the Kivetty site

    International Nuclear Information System (INIS)

    Pitkaenen, P.; Luukkonen, A.; Ruotsalainen, P.; Leino-Forsman, H.; Vuorinen, U.

    1998-12-01

    An understanding of the geochemical evolution of groundwater is an essential part of the performance assessment and safety analysis of the final disposal of radioactive waste into the bedrock. The performance of technical barriers and migration of possibly released radionuclides depend on chemical conditions. A prerequisite for understanding these factors is the ability to specify the water-rock interactions which control chemical conditions in groundwater. The objective of this study is to interpret the processes and factors which control the hydrogeochemistry, such as pH and redox conditions. A model of the hydrogeochemical progress in different parts of the bedrock at Kivetty has been created and the significance of chemical reactions along different flowpaths calculated. Long term hydrodynamics have also been evaluated. The interpretation and modelling are based on groundwater samples (38 altogether) obtained from the soil layer, shallow wells in the bedrock, and five deep multi-packered boreholes (KRI-KR5) in the bedrock for which a comprehensive data set on dissolved chemical species and isotopes was available. Some analyses of dissolved gases and their isotopic measurements were also utilised. The data covers the bedrock at Kivetty to a depth of 850m. The results from groundwater chemistry, isotopes, petrography, hydrogeology of the site, geomicrobial studies, and PCA and speciation calculations were used in the evaluation of evolutionary processes at the site. The geochemical interpretation of water-rock interaction, isotope-chemical evolution and C-14 age calculations of groundwater was given a mass-balance approach (NETPATH). Reaction-path calculations (EQ3/6) were used to verify the thermodynamic feasibility of the reaction models obtained. The hydrogeochemistry of Kivetty is characterised by evolution from low-saline-carbonate-rich recharge water towards Na-Ca-Cl-type water. The salinity remains low. The most important changes in the chemistry of the

  10. Nonlinear effects in evolution - an ab initio study: A model in which the classical theory of evolution occurs as a special case.

    Science.gov (United States)

    Clerc, Daryl G

    2016-07-21

    An ab initio approach was used to study the molecular-level interactions that connect gene-mutation to changes in an organism׳s phenotype. The study provides new insights into the evolutionary process and presents a simplification whereby changes in phenotypic properties may be studied in terms of the binding affinities of the chemical interactions affected by mutation, rather than by correlation to the genes. The study also reports the role that nonlinear effects play in the progression of organs, and how those effects relate to the classical theory of evolution. Results indicate that the classical theory of evolution occurs as a special case within the ab initio model - a case having two attributes. The first attribute: proteins and promoter regions are not shared among organs. The second attribute: continuous limiting behavior exists in the physical properties of organs as well as in the binding affinity of the associated chemical interactions, with respect to displacements in the chemical properties of proteins and promoter regions induced by mutation. Outside of the special case, second-order coupling contributions are significant and nonlinear effects play an important role, a result corroborated by analyses of published activity levels in binding and transactivation assays. Further, gradations in the state of perfection of an organ may be small or large depending on the type of mutation, and not necessarily closely-separated as maintained by the classical theory. Results also indicate that organs progress with varying degrees of interdependence, the likelihood of successful mutation decreases with increasing complexity of the affected chemical system, and differences between the ab initio model and the classical theory increase with increasing complexity of the organism. Copyright © 2016 The Author. Published by Elsevier Ltd.. All rights reserved.

  11. Concrete Chemical Evolution

    International Nuclear Information System (INIS)

    D.H. Tang

    1998-01-01

    The objectives of this analysis are to discuss and evaluate testing results that were performed for the M andO by the Pennsylvania State University (PSU) to evaluate the potential long-term evolution of organic admixtures in cementitious materials at elevated temperatures. The testing was designed to help provide a basis for a determination by the Performance Assessment group (PA) of the long-term acceptability and longevity of cementitious materials for repository use. The main purpose of the testing was to assess the evolution of gases (especially CO 2 ) from hydrated cement paste at elevated temperatures and to determine the impact on alkalinity, i.e., the pH value of cement paste pore solution. This information in turn can be used as scoping information to determine if further tests of this nature are needed to support PA. As part of this discussion and evaluation of the PSU results, an assessment of alkalinity in a ''cementitious repository'' and an evaluation of organic materials are presented

  12. Primordial nucleosynthesis and chemical evolution of galaxies

    International Nuclear Information System (INIS)

    Audouze, J.; Delbourgo-Salvador, P.

    1986-07-01

    Simple or canonical Big Bang models are claimed to account properly for the abundances of the lightest elements D, 3 He, 4 He and 7 Li if the baryonic cosmological parameter of the Universe is Ω B B is lower than 0.06 i.e. significantly smaller than in the simplest framework. Moreover this hypothesis of significant D destruction during the galactic evolution could be observationally tested

  13. Chemical Evolution of Interstellar Methanol Ice Analogs upon Ultraviolet Irradiation: The Role of the Substrate

    Science.gov (United States)

    Ciaravella, A.; Jiménez-Escobar, A.; Cosentino, G.; Cecchi-Pestellini, C.; Peres, G.; Candia, R.; Collura, A.; Barbera, M.; Di Cicca, G.; Varisco, S.; Venezia, A. M.

    2018-05-01

    An important issue in the chemistry of interstellar ices is the role of dust materials. In this work, we study the effect of an amorphous water-rich magnesium silicate deposited onto ZnSe windows on the chemical evolution of ultraviolet-irradiated methanol ices. For comparison, we also irradiate similar ices deposited onto bare ZnSe windows. Silicates are produced at relatively low temperatures exploiting a sol–gel technique. The chemical composition of the synthesized material reflects the forsterite stoichiometry. Si–OH groups and magnesium carbonates are incorporated during the process. The results show that the substrate material does affect the chemical evolution of the ice. In particular, the CO2/CO ratio within the ice is larger for methanol ices deposited onto the silicate substrate as a result of concurrent effects: the photolysis of carbonates present in the adopted substrate as a source of CO2, CO, and carbon and oxygen atoms; reactions of water molecules and hydroxyl radicals released from the substrate with the CO formed in the ice by the photolysis of the methanol ice; and changes in the structure and energy of the silicate surface by ultraviolet irradiation, leading to more favorable conditions for chemical reactions or catalysis at the grain surface. The results of our experiments allow such chemical effects contributed by the various substrate material components to be disentangled.

  14. modelling of directed evolution: Implications for experimental design and stepwise evolution

    OpenAIRE

    Wedge , David C.; Rowe , William; Kell , Douglas B.; Knowles , Joshua

    2009-01-01

    In silico modelling of directed evolution: Implications for experimental design and stepwise evolution correspondence: Corresponding author. Tel.: +441613065145. (Wedge, David C.) (Wedge, David C.) Manchester Interdisciplinary Biocentre, University of Manchester - 131 Princess Street--> , Manchester--> , M1 7ND--> - UNITED KINGDOM (Wedge, David C.) UNITED KINGDOM (Wedge, David C.) Man...

  15. Modeling Temporal Evolution and Multiscale Structure in Networks

    DEFF Research Database (Denmark)

    Herlau, Tue; Mørup, Morten; Schmidt, Mikkel Nørgaard

    2013-01-01

    Many real-world networks exhibit both temporal evolution and multiscale structure. We propose a model for temporally correlated multifurcating hierarchies in complex networks which jointly capture both effects. We use the Gibbs fragmentation tree as prior over multifurcating trees and a change......-point model to account for the temporal evolution of each vertex. We demonstrate that our model is able to infer time-varying multiscale structure in synthetic as well as three real world time-evolving complex networks. Our modeling of the temporal evolution of hierarchies brings new insights...

  16. Concrete Chemical Evolution

    Energy Technology Data Exchange (ETDEWEB)

    D.H. Tang

    1998-07-31

    The objectives of this analysis are to discuss and evaluate testing results that were performed for the M&O by the Pennsylvania State University (PSU) to evaluate the potential long-term evolution of organic admixtures in cementitious materials at elevated temperatures. The testing was designed to help provide a basis for a determination by the Performance Assessment group (PA) of the long-term acceptability and longevity of cementitious materials for repository use. The main purpose of the testing was to assess the evolution of gases (especially CO{sub 2}) from hydrated cement paste at elevated temperatures and to determine the impact on alkalinity, i.e., the pH value of cement paste pore solution. This information in turn can be used as scoping information to determine if further tests of this nature are needed to support PA. As part of this discussion and evaluation of the PSU results, an assessment of alkalinity in a ''cementitious repository'' and an evaluation of organic materials are presented.

  17. Modelling of the physico-chemical behaviour of clay minerals with a thermo-kinetic model taking into account particles morphology in compacted material.

    Science.gov (United States)

    Sali, D.; Fritz, B.; Clément, C.; Michau, N.

    2003-04-01

    Modelling of fluid-mineral interactions is largely used in Earth Sciences studies to better understand the involved physicochemical processes and their long-term effect on the materials behaviour. Numerical models simplify the processes but try to preserve their main characteristics. Therefore the modelling results strongly depend on the data quality describing initial physicochemical conditions for rock materials, fluids and gases, and on the realistic way of processes representations. The current geo-chemical models do not well take into account rock porosity and permeability and the particle morphology of clay minerals. In compacted materials like those considered as barriers in waste repositories, low permeability rocks like mudstones or compacted powders will be used : they contain mainly fine particles and the geochemical models used for predicting their interactions with fluids tend to misjudge their surface areas, which are fundamental parameters in kinetic modelling. The purpose of this study was to improve how to take into account the particles morphology in the thermo-kinetic code KINDIS and the reactive transport code KIRMAT. A new function was integrated in these codes, considering the reaction surface area as a volume depending parameter and the calculated evolution of the mass balance in the system was coupled with the evolution of reactive surface areas. We made application exercises for numerical validation of these new versions of the codes and the results were compared with those of the pre-existing thermo-kinetic code KINDIS. Several points are highlighted. Taking into account reactive surface area evolution during simulation modifies the predicted mass transfers related to fluid-minerals interactions. Different secondary mineral phases are also observed during modelling. The evolution of the reactive surface parameter helps to solve the competition effects between different phases present in the system which are all able to fix the chemical

  18. Models of nanoparticles movement, collision, and friction in chemical mechanical polishing (CMP)

    Energy Technology Data Exchange (ETDEWEB)

    Ilie, Filip, E-mail: filip@meca.omtr.pub.ro [Polytechnic University of Bucharest, Department of Machine Elements and Tribology (Romania)

    2012-03-15

    Nanoparticles have been widely used in polishing slurry such as chemical mechanical polishing (CMP) process. The movement of nanoparticles in polishing slurry and the interaction between nanoparticles and solid surface are very important to obtain an atomic smooth surface in CMP process. Polishing slurry contains abrasive nanoparticles (with the size range of about 10-100 nm) and chemical reagents. Abrasive nanoparticles and hydrodynamic pressure are considered to cause the polishing effect. Nanoparticles behavior in the slurry with power-law viscosity shows great effect on the wafer surface in polishing process. CMP is now a standard process of integrated circuit manufacturing at nanoscale. Various models can dynamically predict the evolution of surface topography for any time point during CMP. To research, using a combination of individual nanoscale friction measurements for CMP of SiO{sub 2}, in an analytical model, to sum these effects, and the results scale CMP experiments, can guide the research and validate the model. CMP endpoint measurements, such as those from motor current traces, enable verification of model predictions, relating to friction and wear in CMP and surface topography evolution for different types of CMP processes and patterned chips. In this article, we explore models of the microscopic frictional force based on the surface topography and present both experimental and theoretical studies on the movement of nanoparticles in polishing slurry and collision between nanoparticles, as well as between the particles and solid surfaces in time of process CMP. Experimental results have proved that the nanoparticle size and slurry properties have great effects on the polishing results. The effects of the nanoparticle size and the slurry film thickness are also discussed.

  19. Improved modelling of sodium-spray fires and sodium-combustion aerosol chemical evolution - 15488

    International Nuclear Information System (INIS)

    Mathe, E.; Kissane, M.; Petitprez, D.

    2015-01-01

    In the context of the Generation IV Initiative, the consequences of a severe-accident in sodium-cooled fast reactor (SFR) must be studied. Being pyrophoric, sodium will burn upon contact with air in a containment creating toxic aerosols and we must take into account these fire aerosols when assessing the source term. We have developed a numerical simulation named NATRAC to calculate the mass of aerosols produced during a spray fire in a SFR severe accident. The results show that the mass of oxide aerosols can involve more than 60% of the ejected sodium. In a second part we have developed a numerical simulation named STARK based on the Cooper model that models the physico-chemical transformations of the aerosols. However, this model has never been validated and the literature does not permit to do so. In these conditions, we have designed and performed our own experiment ESSTIA to obtain the missing values of the parameters that govern Cooper model. The modified Cooper model we propose with the new parameters reproduces correctly the ESSTIA experimental data. The only parameter that has not yet been measured is the tortuosity of the sodium-fire aerosols surface layers. A dedicated experiment using real sodium-fire aerosols could eliminate any doubts about the uncertainty of the proposed Cooper model

  20. Habitability of super-Earth planets around other suns: models including Red Giant Branch evolution.

    Science.gov (United States)

    von Bloh, W; Cuntz, M; Schröder, K-P; Bounama, C; Franck, S

    2009-01-01

    The unexpected diversity of exoplanets includes a growing number of super-Earth planets, i.e., exoplanets with masses of up to several Earth masses and a similar chemical and mineralogical composition as Earth. We present a thermal evolution model for a 10 Earth-mass planet orbiting a star like the Sun. Our model is based on the integrated system approach, which describes the photosynthetic biomass production and takes into account a variety of climatological, biogeochemical, and geodynamical processes. This allows us to identify a so-called photosynthesis-sustaining habitable zone (pHZ), as determined by the limits of biological productivity on the planetary surface. Our model considers solar evolution during the main-sequence stage and along the Red Giant Branch as described by the most recent solar model. We obtain a large set of solutions consistent with the principal possibility of life. The highest likelihood of habitability is found for "water worlds." Only mass-rich water worlds are able to realize pHZ-type habitability beyond the stellar main sequence on the Red Giant Branch.

  1. Reduction of chemical reaction models

    Science.gov (United States)

    Frenklach, Michael

    1991-01-01

    An attempt is made to reconcile the different terminologies pertaining to reduction of chemical reaction models. The approaches considered include global modeling, response modeling, detailed reduction, chemical lumping, and statistical lumping. The advantages and drawbacks of each of these methods are pointed out.

  2. Evolutive masing model, cyclic plasticity, ageing and memory effects

    International Nuclear Information System (INIS)

    Sidoroff, F.

    1987-01-01

    Many models are proposed for the mechanical description of the cyclic behaviour of metals and used for structure analysis under cyclic loading. Such a model must include two basic features: Dissipative behaviour on each cycle (hysteresis loop); evolution of this behaviour during the material's life (cyclic hardening or softening, aging,...). However, if both aspects are present in most existing models, the balance between them may be quite different. Many metallurgical investigations have been performed about the microstructure and its evolution during cyclic loading, and it is desirable to introduce these informations in phenomenological models. The evolutive Masing model has been proposed to combine: the accuracy of hereditary models for the description of hysteresis on each cycle, the versatility of internal variables for the state description and evolution, a sufficient microstructural basis to make the interaction easier with microstructural investigations. The purpose of the present work is to discuss this model and to compare different evolution assumptions with respect to some memory effects (cyclic hardening and softening, multilevel tests, aging). Attention is limited to uniaxial, rate independent elasto-plastic behaviour

  3. Tracing the Chemical Evolution of Metal-rich Galactic Bulge Globular Clusters

    Science.gov (United States)

    Munoz Gonzalez, Cesar; Saviane, Ivo; Geisler, Doug; Villanova, Sandro

    2018-01-01

    We present in this poster the metallicity characterization of the four metal rich Bulge Galactic Gobular Clusters, which have controversial metallicities. We analyzed our high-resolution spectra (using UVES-580nm and GIRAFFE-HR13 setups) for a large sample of RGB/AGB targets in each cluster in order to measure their metallicity and prove or discard the iron spread hypothesis. We have also characterized chemically stars with potentially different iron content by measuring light (O, Na, Mg, Al), alpha (Si, Ca, Ti), iron–peak (V, Cr, Ni, Mn) and s and r process (Y, Zr, Ba, Eu) elements. We have identified possible channels responsible for the chemical heterogeneity of the cluster populations, like AGB or massive fast-rotating stars contamination, or SN explosion. Also, we have analyzed the origin and evolution of these bulge GCs and their connection with the bulge itself.

  4. Modelling dune evolution and dynamic roughness in rivers

    NARCIS (Netherlands)

    Paarlberg, Andries

    2008-01-01

    Accurate river flow models are essential tools for water managers, but these hydraulic simulation models often lack a proper description of dynamic roughness due to hysteresis effects in dune evolution. To incorporate the effects of dune evolution directly into the resistance coefficients of

  5. Modelling Geomorphic Systems: Landscape Evolution

    OpenAIRE

    Valters, Declan

    2016-01-01

    Landscape evolution models (LEMs) present the geomorphologist with a means of investigating how landscapes evolve in response to external forcings, such as climate and tectonics, as well as internal process laws. LEMs typically incorporate a range of different geomorphic transport laws integrated in a way that simulates the evolution of a 3D terrain surface forward through time. The strengths of LEMs as research tools lie in their ability to rapidly test many different hypotheses of landscape...

  6. Modeling of microstructural evolution under irradiation

    International Nuclear Information System (INIS)

    Odette, G.R.

    1979-01-01

    Microstructural evolution under irradiation is an extremely complex phenomenon involving numerous interacting mechanisms which alter both the microstructure and microchemistry of structural alloys. Predictive procedures which correlate primary irradiation and material variables to microstructural response are needed to extrapolate from the imperfect data base, which will be available, to fusion reactor conditions. Clearly, a marriage between models and experiments is needed. Specific steps to achieving such a marriage in the form of composite correlation model analysis are outlined and some preliminary results presented. The strongly correlated nature of microstructural evolution is emphasized and it is suggested that rate theory models, resting on the principle of material balances and focusing on coupled point defect-microchemical segregation processes, may be a practical approach to correlation model development. (orig.)

  7. Evolution of interstellar grains

    International Nuclear Information System (INIS)

    Greenberg, J.M.

    1984-01-01

    The principal aim of this chapter is to derive the properties of interstellar grains as a probe of local physical conditions and as a basis for predicting such properties as related to infrared emissivity and radiative transfer which can affect the evolution of dense clouds. The first sections will develop the criteria for grain models based directly on observations of gas and dust. A summary of the chemical evolution of grains and gas in diffuse and dense clouds follows. (author)

  8. Simulating emission and chemical evolution of coarse sea-salt particles in the Community Multiscale Air Quality (CMAQ model

    Directory of Open Access Journals (Sweden)

    J. T. Kelly

    2010-04-01

    Full Text Available Chemical processing of sea-salt particles in coastal environments significantly impacts concentrations of particle components and gas-phase species and has implications for human exposure to particulate matter and nitrogen deposition to sensitive ecosystems. Emission of sea-salt particles from the coastal surf zone is known to be elevated compared to that from the open ocean. Despite the importance of sea-salt emissions and chemical processing, the US EPA's Community Multiscale Air Quality (CMAQ model has traditionally treated coarse sea-salt particles as chemically inert and has not accounted for enhanced surf-zone emissions. In this article, updates to CMAQ are described that enhance sea-salt emissions from the coastal surf zone and allow dynamic transfer of HNO3, H2SO4, HCl, and NH3 between coarse particles and the gas phase. Predictions of updated CMAQ models and the previous release version, CMAQv4.6, are evaluated using observations from three coastal sites during the Bay Regional Atmospheric Chemistry Experiment (BRACE in Tampa, FL in May 2002. Model updates improve predictions of NO3, SO42−, NH4+, Na+, and Cl concentrations at these sites with only a 8% increase in run time. In particular, the chemically interactive coarse particle mode dramatically improves predictions of nitrate concentration and size distributions as well as the fraction of total nitrate in the particle phase. Also, the surf-zone emission parameterization improves predictions of total sodium and chloride concentration. Results of a separate study indicate that the model updates reduce the mean absolute error of nitrate predictions at coastal CASTNET and SEARCH sites in the eastern US. Although the new model features improve performance relative to CMAQv4.6, some persistent differences exist between observations and predictions

  9. Energy price slump and policy response in the coal-chemical industry district : a case study of Ordos with a system dynamics model

    OpenAIRE

    Wang, Delu; Ma, Gang; Song, Xuefeng; Liu, Yun

    2017-01-01

    We employ system dynamics method towards a coal-chemical industry district economy evolution model, using coal industry, the coal-chemical industry, their downstream industries, and the manufacture-related service industry. Moreover, we construct energy price and policy response scenarios based on Ordos’ management experience. The results show that the energy price slump had a negative impact on the overall economic development of the coal-chemical industry district, despite promoting non-res...

  10. Molecular corridors and parameterizations of volatility in the chemical evolution of organic aerosols

    Directory of Open Access Journals (Sweden)

    Y. Li

    2016-03-01

    Full Text Available The formation and aging of organic aerosols (OA proceed through multiple steps of chemical reaction and mass transport in the gas and particle phases, which is challenging for the interpretation of field measurements and laboratory experiments as well as accurate representation of OA evolution in atmospheric aerosol models. Based on data from over 30 000 compounds, we show that organic compounds with a wide variety of functional groups fall into molecular corridors, characterized by a tight inverse correlation between molar mass and volatility. We developed parameterizations to predict the saturation mass concentration of organic compounds containing oxygen, nitrogen, and sulfur from the elemental composition that can be measured by soft-ionization high-resolution mass spectrometry. Field measurement data from new particle formation events, biomass burning, cloud/fog processing, and indoor environments were mapped into molecular corridors to characterize the chemical nature of the observed OA components. We found that less-oxidized indoor OA are constrained to a corridor of low molar mass and high volatility, whereas highly oxygenated compounds in atmospheric water extend to high molar mass and low volatility. Among the nitrogen- and sulfur-containing compounds identified in atmospheric aerosols, amines tend to exhibit low molar mass and high volatility, whereas organonitrates and organosulfates follow high O : C corridors extending to high molar mass and low volatility. We suggest that the consideration of molar mass and molecular corridors can help to constrain volatility and particle-phase state in the modeling of OA particularly for nitrogen- and sulfur-containing compounds.

  11. Evolution of Business Models

    DEFF Research Database (Denmark)

    Antero, Michelle C.; Hedman, Jonas; Henningsson, Stefan

    2013-01-01

    The ERP industry has undergone dramatic changes over the past decades due to changing market demands, thereby creating new challenges and opportunities, which have to be managed by ERP vendors. This paper inquires into the necessary evolution of business models in a technology-intensive industry (e...

  12. Chemical reactor modeling multiphase reactive flows

    CERN Document Server

    Jakobsen, Hugo A

    2014-01-01

    Chemical Reactor Modeling closes the gap between Chemical Reaction Engineering and Fluid Mechanics.  The second edition consists of two volumes: Volume 1: Fundamentals. Volume 2: Chemical Engineering Applications In volume 1 most of the fundamental theory is presented. A few numerical model simulation application examples are given to elucidate the link between theory and applications. In volume 2 the chemical reactor equipment to be modeled are described. Several engineering models are introduced and discussed. A survey of the frequently used numerical methods, algorithms and schemes is provided. A few practical engineering applications of the modeling tools are presented and discussed. The working principles of several experimental techniques employed in order to get data for model validation are outlined. The monograph is based on lectures regularly taught in the fourth and fifth years graduate courses in transport phenomena and chemical reactor modeling, and in a post graduate course in modern reactor m...

  13. Towards an alternative evolution model.

    Science.gov (United States)

    van Waesberghe, H

    1982-01-01

    Lamarck and Darwin agreed on the inconstancy of species and on the exclusive gradualism of evolution (nature does not jump). Darwinism, revived as neo-Darwinism, was almost generally accepted from about 1930 till 1960. In the sixties the evolutionary importance of selection has been called in question by the neutralists. The traditional conception of the gene is disarranged by recent molecular-biological findings. Owing to the increasing confusion about the concept of genotype, this concept is reconsidered. The idea of the genotype as a cluster of genes is replaced by a cybernetical interpretation of the genotype. As nature does jump, exclusive gradualism is dismissed. Saltatory evolution is a natural phenomenon, provided by a sudden collapse of the thresholds which resist against evolution. The fossil record and the taxonomic system call for a macromutational interpretation. As Lamarck and Darwin overlooked the resistance of evolutionary thresholds, an alternative evolution model is needed, the first to be constructed on a palaeontological and taxonomic basis.

  14. Isotopes of C, N and O and chemical evolution of galaxies. Pt. 2

    Energy Technology Data Exchange (ETDEWEB)

    Vigroux, L; Audouze, J; Lequeux, J [Centre National de la Recherche Scientifique, 91 - Orsay (France). Lab. Rene Bernas; Observatoire de Paris, Section de Meudon, 92 (France). Dept. de Radioastronomie)

    1976-10-01

    The most recent progresses in the CNO abundance determinations are reported. They are still consistent with an enrichment of /sup 13/C relative to /sup 12/C with time and with the existence of spatial gradients of N and O abundances. An improved formalism has been used to study the evolution of these abundances: this formalism which can be applied to rather general problems relaxes the assumption of instant recycling approximation which in spite of its general use does not take properly into account the evolution of low mass stars. With this method the evolution of the gas content, the rate of supernova explosions and planetary nebulae and the evolution of the abundances have been studied in models sketching the galactic center and the solar neighborhood and these models take into account various evolution parameters such as the rate of infall of external matter and/or the possibility of a prompt initial enrichment in metals.

  15. TRACING THE EVOLUTION OF HIGH-REDSHIFT GALAXIES USING STELLAR ABUNDANCES

    Energy Technology Data Exchange (ETDEWEB)

    Crosby, Brian D.; O’Shea, Brian W. [Department of Physics and Astronomy, Michigan State University, East Lansing, MI 48824 (United States); Beers, Timothy C. [Department of Physics and JINA—Center for the Evolution of the Elements, University of Notre Dame, 225 Nieuwland Science Hall, Notre Dame, IN 46556 (United States); Tumlinson, Jason, E-mail: crosby.bd@gmail.com [Space Telescope Science Institute, 3700 San Martin Drive, Baltimore, MD 21218 (United States)

    2016-03-20

    This paper presents the first results from a model for chemical evolution that can be applied to N-body cosmological simulations and quantitatively compared to measured stellar abundances from large astronomical surveys. This model convolves the chemical yield sets from a range of stellar nucleosynthesis calculations (including asymptotic giant branch stars, Type Ia and II supernovae, and stellar wind models) with a user-specified stellar initial mass function (IMF) and metallicity to calculate the time-dependent chemical evolution model for a “simple stellar population” (SSP) of uniform metallicity and formation time. These SSP models are combined with a semianalytic model for galaxy formation and evolution that uses merger trees from N-body cosmological simulations to track several α- and iron-peak elements for the stellar and multiphase interstellar medium components of several thousand galaxies in the early (z ≥ 6) universe. The simulated galaxy population is then quantitatively compared to two complementary data sets of abundances in the Milky Way stellar halo and is capable of reproducing many of the observed abundance trends. The observed abundance ratio distributions are best reproduced with a Chabrier IMF, a chemically enriched star formation efficiency of 0.2, and a redshift of reionization of 7. Many abundances are qualitatively well matched by our model, but our model consistently overpredicts the carbon-enhanced fraction of stars at low metallicities, likely owing to incomplete coverage of Population III stellar yields and supernova models and the lack of dust as a component of our model.

  16. Dynamic Evolution Model Based on Social Network Services

    Science.gov (United States)

    Xiong, Xi; Gou, Zhi-Jian; Zhang, Shi-Bin; Zhao, Wen

    2013-11-01

    Based on the analysis of evolutionary characteristics of public opinion in social networking services (SNS), in the paper we propose a dynamic evolution model, in which opinions are coupled with topology. This model shows the clustering phenomenon of opinions in dynamic network evolution. The simulation results show that the model can fit the data from a social network site. The dynamic evolution of networks accelerates the opinion, separation and aggregation. The scale and the number of clusters are influenced by confidence limit and rewiring probability. Dynamic changes of the topology reduce the number of isolated nodes, while the increased confidence limit allows nodes to communicate more sufficiently. The two effects make the distribution of opinion more neutral. The dynamic evolution of networks generates central clusters with high connectivity and high betweenness, which make it difficult to control public opinions in SNS.

  17. Chemical evolution with rotating massive star yields - I. The solar neighbourhood and the s-process elements

    Science.gov (United States)

    Prantzos, N.; Abia, C.; Limongi, M.; Chieffi, A.; Cristallo, S.

    2018-05-01

    We present a comprehensive study of the abundance evolution of the elements from H to U in the Milky Way halo and local disc. We use a consistent chemical evolution model, metallicity-dependent isotopic yields from low and intermediate mass stars and yields from massive stars which include, for the first time, the combined effect of metallicity, mass loss, and rotation for a large grid of stellar masses and for all stages of stellar evolution. The yields of massive stars are weighted by a metallicity-dependent function of the rotational velocities, constrained by observations as to obtain a primary-like 14N behaviour at low metallicity and to avoid overproduction of s-elements at intermediate metallicities. We show that the Solar system isotopic composition can be reproduced to better than a factor of 2 for isotopes up to the Fe-peak, and at the 10 per cent level for most pure s-isotopes, both light ones (resulting from the weak s-process in rotating massive stars) and the heavy ones (resulting from the main s-process in low and intermediate mass stars). We conclude that the light element primary process (LEPP), invoked to explain the apparent abundance deficiency of the s-elements with A values of ^{12}C/^{13}C in halo red giants, which is rather due to internal processes in those stars.

  18. Origin and Evolution of the Elements

    Science.gov (United States)

    McWilliam, Andrew; Rauch, Michael

    2004-09-01

    Introduction; List of participants; 1. Mount Wilson Observatory contributions to the study of cosmic abundances of the chemical elements George W. Preston; 2. Synthesis of the elements in stars: B2FH and beyond E. Margaret Burbidge; 3. Stellar nucleosynthesis: a status report 2003 David Arnett; 4. Advances in r-process nucleosynthesis John J. Cowan and Christopher Sneden; 5. Element yields of intermediate-mass stars Richard B. C. Henry; 6. The impact of rotation on chemical abundances in red giant branch stars Corinne Charbonnel; 7. s-processing in AGB stars and the composition of carbon stars Maurizio Busso, Oscar Straniero, Roberto Gallino, and Carlos Abia; 8. Models of chemical evolution Francesca Matteucci; 9. Model atmospheres and stellar abundance analysis Bengt Gustafsson; 10. The light elements: lithium, beryllium, and boron Ann Merchant Boesgaard; 11. Extremely metal-poor stars John E. Norris; 12. Thin and thick galactic disks Poul E. Nissen; 13. Globular clusters and halo field stars Christopher Sneden, Inese I. Ivans and Jon P. Fulbright; 14. Chemical evolution in ω Centauri Verne V. Smith; 15. Chemical composition of the Magellanic Clouds, from young to old stars Vanessa Hill; 16. Detailed composition of stars in dwarf spheroidal galaxies Matthew D. Shetrone; 17. The evolutionary history of Local Group irregular galaxies Eva K. Grebel; 18. Chemical evolution of the old stellar populations of M31 R. Michael Rich; 19. Stellar winds of hot massive stars nearby and beyond the Local Group Fabio Bresolin and Rolf P. Kudritzki; 20. Presolar stardust grains Donald D. Clayton and Larry R. Nittler; 21. Interstellar dust B. T. Draine; 22. Interstellar atomic abundances Edward B. Jenkins; 23. Molecules in the interstellar medium Tommy Wiklind; 24. Metal ejection by galactic winds Crystal L. Martin; 25. Abundances from the integrated light of globular clusters and galaxies Scott C. Trager; 26. Abundances in spiral and irregular galaxies Donald R. Garnett; 27

  19. Applications of a composite model of microstructural evolution

    International Nuclear Information System (INIS)

    Stoller, R.E.

    1986-01-01

    Near-term fusion reactors will have to be designed using radiation effects data from experiments conducted in fast fission reactors. These fast reactors generate atomic displacements at a rate similar to that expected in a DT fusion reactor first wall. However, the transmutant helium production in an austenitic stainless steel first wall will exceed that in fast reactor fuel cladding by about a factor of 30. Hence, the use of the fast reactor data will involve some extrapolation. A major goal of this work is to develop theoretical models of microstructural evolution to aid in this extrapolation. In the present work a detailed rate-theory-based model of microstructural evolution under fast neutron irradiation has been developed. The prominent new aspect of this model is a treatment of dislocation evolution in which Frank faulted loops nucleate, grow and unfault to provide a source for network dislocations while the dislocation network can be simultaneously annihilated by a climb/glide process. The predictions of this model compare very favorably with the observed dose and temperature dependence of these key microstructural features over a broad range. In addition, this new description of dislocation evolution has been coupled with a previously developed model of cavity evolution and good agreement has been obtained between the predictions of the composite model and fast reactor swelling data. The results from the composite model also reveal that the various components of the irradiation-induced microstructure evolve in a highly coupled manner. The predictions of the composite model are more sensitive to parametric variations than more simple models. Hence, its value as a tool in data analysis and extrapolation is enhanced

  20. Modelling the evolution and diversity of cumulative culture

    Science.gov (United States)

    Enquist, Magnus; Ghirlanda, Stefano; Eriksson, Kimmo

    2011-01-01

    Previous work on mathematical models of cultural evolution has mainly focused on the diffusion of simple cultural elements. However, a characteristic feature of human cultural evolution is the seemingly limitless appearance of new and increasingly complex cultural elements. Here, we develop a general modelling framework to study such cumulative processes, in which we assume that the appearance and disappearance of cultural elements are stochastic events that depend on the current state of culture. Five scenarios are explored: evolution of independent cultural elements, stepwise modification of elements, differentiation or combination of elements and systems of cultural elements. As one application of our framework, we study the evolution of cultural diversity (in time as well as between groups). PMID:21199845

  1. Evolution of camel CYP2E1 and its associated power of binding toxic industrial chemicals and drugs.

    Science.gov (United States)

    Kandeel, Mahmoud; Altaher, Abdullah; Kitade, Yukio; Abdelaziz, Magdi; Alnazawi, Mohamed; Elshazli, Kamal

    2016-10-01

    Camels are raised in harsh desert environment for hundreds of years ago. By modernization of live and the growing industrial revolution in camels rearing areas, camels are exposed to considerable amount of chemicals, industrial waste, environmental pollutions and drugs. Furthermore, camels have unique gene evolution of some genes to withstand living in harsh environments. In this work, the camel cytochrome P450 2E1 (CYP2E1) is compromised to detect its evolution rate and its power to bind with various chemicals, protoxins, procarcinogens, industrial toxins and drugs. In comparison with human CYP2E1, camel CYP2E1 more efficiently binds to small toxins as aniline, benzene, catechol, amides, butadiene, toluene and acrylamide. Larger compounds were more preferentially bound to the human CYP2E1 in comparison with camel CYP2E1. The binding of inhalant anesthetics was almost similar in both camel and human CYP2E1 coinciding with similar anesthetic effect as well as toxicity profiles. Furthermore, evolutionary analysis indicated the high evolution rate of camel CYP2E1 in comparison with human, farm and companion animals. The evolution rate of camel CYP2E1 was among the highest evolution rate in a subset of 57 different organisms. These results indicate rapid evolution and potent toxin binding power of camel CYP2E1. Copyright © 2016. Published by Elsevier Ltd.

  2. Network evolution model for supply chain with manufactures as the core

    Science.gov (United States)

    Jiang, Dali; Fang, Ling; Yang, Jian; Li, Wu; Zhao, Jing

    2018-01-01

    Building evolution model of supply chain networks could be helpful to understand its development law. However, specific characteristics and attributes of real supply chains are often neglected in existing evolution models. This work proposes a new evolution model of supply chain with manufactures as the core, based on external market demand and internal competition-cooperation. The evolution model assumes the external market environment is relatively stable, considers several factors, including specific topology of supply chain, external market demand, ecological growth and flow conservation. The simulation results suggest that the networks evolved by our model have similar structures as real supply chains. Meanwhile, the influences of external market demand and internal competition-cooperation to network evolution are analyzed. Additionally, 38 benchmark data sets are applied to validate the rationality of our evolution model, in which, nine manufacturing supply chains match the features of the networks constructed by our model. PMID:29370201

  3. Network evolution model for supply chain with manufactures as the core.

    Science.gov (United States)

    Fang, Haiyang; Jiang, Dali; Yang, Tinghong; Fang, Ling; Yang, Jian; Li, Wu; Zhao, Jing

    2018-01-01

    Building evolution model of supply chain networks could be helpful to understand its development law. However, specific characteristics and attributes of real supply chains are often neglected in existing evolution models. This work proposes a new evolution model of supply chain with manufactures as the core, based on external market demand and internal competition-cooperation. The evolution model assumes the external market environment is relatively stable, considers several factors, including specific topology of supply chain, external market demand, ecological growth and flow conservation. The simulation results suggest that the networks evolved by our model have similar structures as real supply chains. Meanwhile, the influences of external market demand and internal competition-cooperation to network evolution are analyzed. Additionally, 38 benchmark data sets are applied to validate the rationality of our evolution model, in which, nine manufacturing supply chains match the features of the networks constructed by our model.

  4. Network evolution model for supply chain with manufactures as the core.

    Directory of Open Access Journals (Sweden)

    Haiyang Fang

    Full Text Available Building evolution model of supply chain networks could be helpful to understand its development law. However, specific characteristics and attributes of real supply chains are often neglected in existing evolution models. This work proposes a new evolution model of supply chain with manufactures as the core, based on external market demand and internal competition-cooperation. The evolution model assumes the external market environment is relatively stable, considers several factors, including specific topology of supply chain, external market demand, ecological growth and flow conservation. The simulation results suggest that the networks evolved by our model have similar structures as real supply chains. Meanwhile, the influences of external market demand and internal competition-cooperation to network evolution are analyzed. Additionally, 38 benchmark data sets are applied to validate the rationality of our evolution model, in which, nine manufacturing supply chains match the features of the networks constructed by our model.

  5. Molecular modeling of the microstructure evolution during carbon fiber processing

    Science.gov (United States)

    Desai, Saaketh; Li, Chunyu; Shen, Tongtong; Strachan, Alejandro

    2017-12-01

    The rational design of carbon fibers with desired properties requires quantitative relationships between the processing conditions, microstructure, and resulting properties. We developed a molecular model that combines kinetic Monte Carlo and molecular dynamics techniques to predict the microstructure evolution during the processes of carbonization and graphitization of polyacrylonitrile (PAN)-based carbon fibers. The model accurately predicts the cross-sectional microstructure of the fibers with the molecular structure of the stabilized PAN fibers and physics-based chemical reaction rates as the only inputs. The resulting structures exhibit key features observed in electron microcopy studies such as curved graphitic sheets and hairpin structures. In addition, computed X-ray diffraction patterns are in good agreement with experiments. We predict the transverse moduli of the resulting fibers between 1 GPa and 5 GPa, in good agreement with experimental results for high modulus fibers and slightly lower than those of high-strength fibers. The transverse modulus is governed by sliding between graphitic sheets, and the relatively low value for the predicted microstructures can be attributed to their perfect longitudinal texture. Finally, the simulations provide insight into the relationships between chemical kinetics and the final microstructure; we observe that high reaction rates result in porous structures with lower moduli.

  6. From chemical mapping to pressure temperature deformation micro-cartography: mineralogical evolution and mass transport in thermo-mechanic disequilibrium systems: application to meta-pelites and confinement nuclear waste materials

    International Nuclear Information System (INIS)

    Andrade, V. de

    2006-03-01

    The mineralogical composition of metamorphic rocks or industrial materials evolves when they are submitted to thermomechanical disequilibria, i.e. a spatial or temporal pressure and temperature evolution, or chemical disequilibria as variations in redox conditions, pH... For example, during low temperature metamorphic processes, rocks re-equilibrate only partially, and thus record locally thermodynamic equilibria increasing so the spatial chemical heterogeneities. Understanding the P-T evolution of such systems and deciphering modalities of their mineralogical transformation imply to recognize and characterize the size of these local 'paleo-equilibria', and so to have a spatial chemical information at least in 2 dimensions. In order to get this information, microprobe X-ray fluorescence maps have been used. Computer codes have been developed with Matlab to quantify these maps in view of thermo-barometric estimations. In this way, P-T maps of mineral crystallisation were produced using the multi-equilibria thermodynamic technique. Applications on two meta-pelites from the Sambagawa blue-schist belt (Japan) and from the Caledonian eclogitic zone in Spitsbergen, show that quantitative chemical maps are a powerful tool to retrieve the metamorphic history of rocks. From these chemical maps have been derived maps of P-T-time-redox-deformation that allow to characterize P-T conditions of minerals formation, and so, the P-T path of the sample, the oxidation state of iron in the chlorite phase. As a result, we underline the relation between deformation and crystallisation, and propose a relative chronology of minerals crystallisation and deformations. The Fe 3+ content map in chlorite calculated by thermodynamic has also been validated by a μ-XANES mapping at the iron K-edge measured at the ESRF (ID24) using an innovative method. Another application relates to an experimental study of clay materials, main components of an analogical model of a nuclear waste storage site

  7. H2-dependent attachment kinetics and shape evolution in chemical vapor deposition graphene growth

    Science.gov (United States)

    Meca, Esteban; Shenoy, Vivek B.; Lowengrub, John

    2017-09-01

    Experiments on graphene growth through chemical vapor deposition (CVD) involving methane (CH4) and hydrogen (H2) gases reveal a complex shape evolution and a non-monotonic dependence on the partial pressure of H2 ({{p}{{\\text{H}2}}} ). To explain these intriguing observations, we develop a microkinetic model for the stepwise decomposition of CH4 into mobile radicals and consider two possible mechanisms of attachment to graphene crystals: CH radicals to hydrogen-decorated edges of the crystals and C radicals to bare crystal edges. We derive an effective mass flux and an effective kinetic coefficient, both of which depend on {{p}{{\\text{H}2}}} , and incorporate these into a phase field model. The model reproduces both the non-monotonic dependence on {{p}{{\\text{H}2}}} and the characteristic shapes of graphene crystals observed in experiments. At small {{p}{{\\text{H}2}}} , growth is limited by the kinetics of attachment while at large {{p}{{\\text{H}2}}} growth is limited because the effective mass flux is small. We also derive a simple analytical model that captures the non-monotone behavior, enables the two mechanisms of attachment to be distinguished and provides guidelines for CVD growth of defect-free 2D crystals.

  8. Geochemical modelling of groundwater evolution and residence time at the Olkiluoto site

    International Nuclear Information System (INIS)

    Pitkaenen, P.; Luukkonen, A.; Ruotsalainen, P.; Leino-Forsman, H.; Vuorinen, U.

    1999-05-01

    An understanding of the geochemical evolution of groundwater is an essential part of the performance assessment and safety analysis of the final disposal of radioactive waste into the bedrock. The performance of technical barriers and migration of possibly released radionuclides depend on chemical conditions. A prerequisite for understanding these factors is the ability to specify the water-rock interactions which control chemical conditions in groundwater. The objective of this study is to interpret the processes and factors which control the hydrogeochemistry, such as pH and redox conditions. A model of the hydrogeochemical progress in different parts of the crystalline bedrock at Olkiluoto has been created and the significance of chemical reactions and groundwater mixing along different flowpaths calculated. Long term hydrodynamics have also been evaluated. The interpretation and modelling are based on water samples (63 altogether) obtained from precipitation, Baltic Sea, soil layer, shallow wells in the bedrock, and eight deep boreholes in the bedrock for which a comprehensive data set on dissolved chemical species and isotopes was available. Some analyses of dissolved gases and fracture calcite and their isotopic measurements were also utilised. The data covers the bedrock at Olkiluoto to a depth of 1000 m. The results from groundwater chemistry, isotopes, petrography, hydrogeology of the site, geomicrobial studies, and PCA and speciation calculations were used in the evaluation of evolutionary processes at the site. The geochemical interpretation of water-rock interaction, isotope-chemical evolution and mixing of palaeo water types were approached by mass-balance calculations (NETPATH). Reaction-path calculations (EQ3/6) were used to verify the thermodynamic feasibility of the reaction models obtained. The interpretation and calculation of hydrochemical data from Olkiluoto reveals the complex nature of hydrogeochemical evolution at the site. Changes in

  9. Geochemical modelling of groundwater evolution and residence time at the Olkiluoto site

    Energy Technology Data Exchange (ETDEWEB)

    Pitkaenen, P.; Luukkonen, A. [VTT Communities and Infrastructure, Espoo (Finland); Ruotsalainen, P. [Fintact Oy (Finland); Leino-Forsman, H.; Vuorinen, U. [VTT Chemical Technology, Espoo (Finland)

    1999-05-01

    An understanding of the geochemical evolution of groundwater is an essential part of the performance assessment and safety analysis of the final disposal of radioactive waste into the bedrock. The performance of technical barriers and migration of possibly released radionuclides depend on chemical conditions. A prerequisite for understanding these factors is the ability to specify the water-rock interactions which control chemical conditions in groundwater. The objective of this study is to interpret the processes and factors which control the hydrogeochemistry, such as pH and redox conditions. A model of the hydrogeochemical progress in different parts of the crystalline bedrock at Olkiluoto has been created and the significance of chemical reactions and groundwater mixing along different flowpaths calculated. Long term hydrodynamics have also been evaluated. The interpretation and modelling are based on water samples (63 altogether) obtained from precipitation, Baltic Sea, soil layer, shallow wells in the bedrock, and eight deep boreholes in the bedrock for which a comprehensive data set on dissolved chemical species and isotopes was available. Some analyses of dissolved gases and fracture calcite and their isotopic measurements were also utilised. The data covers the bedrock at Olkiluoto to a depth of 1000 m. The results from groundwater chemistry, isotopes, petrography, hydrogeology of the site, geomicrobial studies, and PCA and speciation calculations were used in the evaluation of evolutionary processes at the site. The geochemical interpretation of water-rock interaction, isotope-chemical evolution and mixing of palaeo water types were approached by mass-balance calculations (NETPATH). Reaction-path calculations (EQ3/6) were used to verify the thermodynamic feasibility of the reaction models obtained. The interpretation and calculation of hydrochemical data from Olkiluoto reveals the complex nature of hydrogeochemical evolution at the site. Changes in

  10. Responses of soil physical and chemical properties to karst rocky desertification evolution in typical karst valley area

    Science.gov (United States)

    Chen, Fei; Zhou, Dequan; Bai, Xiaoyong; zeng, Cheng; Xiao, Jianyong; Qian, Qinghuan; Luo, Guangjie

    2018-01-01

    In order to reveal the differences of soil physical and chemical properties and their response mechanism to the evolution of KRD. The characteristics of soil physical and chemical properties of different grades of KRD were studied by field sampling method to research different types of KRD in the typical karst valley of southern China. Instead of using space of time, to explore the response and the mechanisms of the soil physical and chemical properties at the different evolution process. The results showed that: (1) There were significant differences in organic matter, pH, total nitrogen, total phosphorus, total potassium, sediment concentration, clay content and AWHC in different levels of KRD environment. However, these indicators are not with increasing desertification degree has been degraded, but improved after a first degradation trends; (2) The correlation analysis showed that soil organic matter, acid, alkali, total nitrogen, total phosphorus, total potassium and clay contents were significantly correlated with other physical and chemical factors. They are the key factors of soil physical and chemical properties, play a key role in improving soil physical and chemical properties and promoting nutrient cycling; (3) The principal component analysis showed that the cumulative contribution rate of organic matter, pH, total nitrogen, total phosphorus, total potassium and sediment concentration was 80.26%, which was the key index to evaluate rocky desertification degree based on soil physical and chemical properties. The results have important theoretical and practical significance for the protection and restoration of rocky desertification ecosystem in southwest China.

  11. Modeling aeolian dune and dune field evolution

    Science.gov (United States)

    Diniega, Serina

    Aeolian sand dune morphologies and sizes are strongly connected to the environmental context and physical processes active since dune formation. As such, the patterns and measurable features found within dunes and dune fields can be interpreted as records of environmental conditions. Using mathematical models of dune and dune field evolution, it should be possible to quantitatively predict dune field dynamics from current conditions or to determine past field conditions based on present-day observations. In this dissertation, we focus on the construction and quantitative analysis of a continuum dune evolution model. We then apply this model towards interpretation of the formative history of terrestrial and martian dunes and dune fields. Our first aim is to identify the controls for the characteristic lengthscales seen in patterned dune fields. Variations in sand flux, binary dune interactions, and topography are evaluated with respect to evolution of individual dunes. Through the use of both quantitative and qualitative multiscale models, these results are then extended to determine the role such processes may play in (de)stabilization of the dune field. We find that sand flux variations and topography generally destabilize dune fields, while dune collisions can yield more similarly-sized dunes. We construct and apply a phenomenological macroscale dune evolution model to then quantitatively demonstrate how dune collisions cause a dune field to evolve into a set of uniformly-sized dunes. Our second goal is to investigate the influence of reversing winds and polar processes in relation to dune slope and morphology. Using numerical experiments, we investigate possible causes of distinctive morphologies seen in Antarctic and martian polar dunes. Finally, we discuss possible model extensions and needed observations that will enable the inclusion of more realistic physical environments in the dune and dune field evolution models. By elucidating the qualitative and

  12. Stellar evolution

    CERN Document Server

    Meadows, A J

    2013-01-01

    Stellar Evolution, Second Edition covers the significant advances in the understanding of birth, life, and death of stars.This book is divided into nine chapters and begins with a description of the characteristics of stars according to their brightness, distance, size, mass, age, and chemical composition. The next chapters deal with the families, structure, and birth of stars. These topics are followed by discussions of the chemical composition and the evolution of main-sequence stars. A chapter focuses on the unique features of the sun as a star, including its evolution, magnetic fields, act

  13. Analytic models for the evolution of semilocal string networks

    International Nuclear Information System (INIS)

    Nunes, A. S.; Martins, C. J. A. P.; Avgoustidis, A.; Urrestilla, J.

    2011-01-01

    We revisit previously developed analytic models for defect evolution and adapt them appropriately for the study of semilocal string networks. We thus confirm the expectation (based on numerical simulations) that linear scaling evolution is the attractor solution for a broad range of model parameters. We discuss in detail the evolution of individual semilocal segments, focusing on the phenomenology of segment growth, and also provide a preliminary comparison with existing numerical simulations.

  14. Chemical, physical, and optical evolution of biomass burning aerosols: a case study

    Science.gov (United States)

    Adler, G.; Flores, J. M.; Abo Riziq, A.; Borrmann, S.; Rudich, Y.

    2011-02-01

    In-situ chemical composition measurements of ambient aerosols have been used for characterizing the evolution of submicron aerosols from a large anthropogenic biomass burning (BB) event in Israel. A high resolution Time of Flight Aerosol Mass Spectrometer (HR-RES-TOF-AMS) was used to follow the chemical evolution of BB aerosols during a night-long, extensive nationwide wood burning event and during the following day. While these types of extensive BB events are not common in this region, burning of agricultural waste is a common practice. The aging process of the BB aerosols was followed through their chemical, physical and optical properties. Mass spectrometric analysis of the aerosol organic component showed that aerosol aging is characterized by shifting from less oxidized fresh BB aerosols to more oxidized aerosols. Evidence for aerosol aging during the day following the BB event was indicated by an increase in the organic mass, its oxidation state, the total aerosol concentration, and a shift in the modal particle diameter. The effective broadband refractive index (EBRI) was derived using a white light optical particle counter (WELAS). The average EBRI for a mixed population of aerosols dominated by open fires was m = 1.53(±0.03) + 0.07i(±0.03), during the smoldering phase of the fires we found the EBRI to be m = 1.54(±0.01) + 0.04i(±0.01) compared to m = 1.49(±0.01) + 0.02i(±0.01) of the aged aerosols during the following day. This change indicates a decrease in the overall aerosol absorption and scattering. Elevated levels of particulate Polycyclic Aromatic Hydrocarbons (PAHs) were detected during the entire event, which suggest possible implications for human health during such extensive event.

  15. Intercomparison of Cement Solid-Solution Models. Issues Affecting the Geochemical Evolution of Repositories for Radioactive Waste

    International Nuclear Information System (INIS)

    Benbow, Steven; Savage, David; Walker, Colin

    2007-05-01

    Many concepts for the geological storage of radioactive waste incorporate cement based materials, which act to provide a chemical barrier, impede groundwater flow or provide structural integrity of the underground structures. Thus, it is important to understand the long-term behaviour of these materials when modelling scenarios for the potential release and migration of radionuclides. In the presence of invasive groundwater, the chemical and physical properties of cement, such as its pH buffering capacity, resistance to flow, and its mechanical properties, are expected to evolve with time. Modelling the degradation of cement is complicated by the fact that the long term pH buffer is controlled by the incongruent dissolution behaviour of calcium-silicate-hydrate (C-S-H) gel. It has been previously shown (SKI Report 2005:64) that it is possible to simulate the long term evolution of both the physical and chemical properties of cement based materials in an invasive groundwater using a fully coupled geochemical transport model. The description of the incongruent dissolution of C-S-H gel was based on a binary solid solution aqueous solution (SSAS) between end-member components portlandite (Ca(OH) 2 ) and a C-S-H gel composition expressed by its component oxides (CaH 2 SiO 4 ). The models considered a range of uncertainties including different groundwater compositions, parameterised couplings between the evolution of porosity with permeability and diffusivity and alternative secondary mineral assemblages. The results of the modelling suggested that alternative evolutions were possible under these different conditions. The focus of this report is to address the uncertainty regarding the choice of model for the C-S-H gel dissolution. We compare two alternative C-S-H SSAS models with the one that was used in the previous report, with an emphasis on a direct comparison of the model predictions. Thus we have chosen one simple simulated experimental model based on those in the

  16. Models of disk chemical evolution focusing the pure dynamical radial mixing

    Directory of Open Access Journals (Sweden)

    Re Fiorentin P.

    2012-02-01

    Full Text Available We performed N-body simulations to study the dynamical evolution of a stellar disk inside a Dark Matter (DM halo. Our results evidence how a standard -radially decreasing- metallicity gradient produces a negative vϕ vs. [Fe/H] correlation, similar to that shown by the thin disk stars, while an inverse radial gradient generates a positive rotation-metallicity correlation, as that observed in the old thick population.

  17. FROM THE COLOR-MAGNITUDE DIAGRAM OF {omega} CENTAURI AND (SUPER-)ASYMPTOTIC GIANT BRANCH STELLAR MODELS TO A GALACTIC PLANE PASSAGE GAS PURGING CHEMICAL EVOLUTION SCENARIO

    Energy Technology Data Exchange (ETDEWEB)

    Herwig, Falk; VandenBerg, Don A.; Navarro, Julio F. [Department of Physics and Astronomy, University of Victoria, P.O. Box 3055, Victoria, BC V8W 3P6 (Canada); Ferguson, Jason [Department of Physics, Wichita State University Wichita, KS 67260 (United States); Paxton, Bill, E-mail: fherwig@uvic.ca, E-mail: vandenbe@uvic.ca, E-mail: jason.ferguson@wichita.edu, E-mail: paxton@kitp.ucsb.edu [KITP/UC Santa Barbara, Santa Barbara, CA 93106 (United States)

    2012-10-01

    We have investigated the color-magnitude diagram of {omega} Centauri and find that the blue main sequence (bMS) can be reproduced only by models that have a helium abundance in the range Y = 0.35-0.40. To explain the faint subgiant branch of the reddest stars ('MS-a/RG-a' sequence), isochrones for the observed metallicity ([Fe/H] Almost-Equal-To -0.7) appear to require both a high age ({approx}13 Gyr) and enhanced CNO abundances ([CNO/Fe] Almost-Equal-To 0.9). Y Almost-Equal-To 0.35 must also be assumed in order to counteract the effects of high CNO on turnoff colors and thereby to obtain a good fit to the relatively blue turnoff of this stellar population. This suggests a short chemical evolution period of time (<1 Gyr) for {omega} Cen. Our intermediate-mass (super-)asymptotic giant branch (AGB) models are able to reproduce the high helium abundances, along with [N/Fe] {approx}2 and substantial O depletions if uncertainties in the treatment of convection are fully taken into account. These abundance features distinguish the bMS stars from the dominant [Fe/H] Almost-Equal-To -1.7 population. The most massive super-AGB stellar models (M{sub ZAMS} {>=} 6.8 M{sub Sun }, M{sub He,core} {>=} 1.245 M{sub Sun }) predict too large N enhancements, which limit their role in contributing to the extreme populations. In order to address the observed central concentration of stars with He-rich abundance, we show here quantitatively that highly He- and N-enriched AGB ejecta have particularly efficient cooling properties. Based on these results and on the reconstruction of the orbit of {omega} Cen with respect to the Milky Way, we propose the Galactic plane passage gas purging scenario for the chemical evolution of this cluster. The bMS population formed shortly after the purging of most of the cluster gas as a result of the passage of {omega} Cen through the Galactic disk (which occurs today every {approx}40 Myr for {omega} Cen) when the initial mass function of the

  18. Modeling of turbulent chemical reaction

    Science.gov (United States)

    Chen, J.-Y.

    1995-01-01

    Viewgraphs are presented on modeling turbulent reacting flows, regimes of turbulent combustion, regimes of premixed and regimes of non-premixed turbulent combustion, chemical closure models, flamelet model, conditional moment closure (CMC), NO(x) emissions from turbulent H2 jet flames, probability density function (PDF), departures from chemical equilibrium, mixing models for PDF methods, comparison of predicted and measured H2O mass fractions in turbulent nonpremixed jet flames, experimental evidence of preferential diffusion in turbulent jet flames, and computation of turbulent reacting flows.

  19. Modelling the evolution and consequences of mate choice

    OpenAIRE

    Tazzyman, S. J.

    2010-01-01

    This thesis considers the evolution and the consequences of mate choice across a variety of taxa, using game theoretic, population genetic, and quantitative genetic modelling techniques. Part I is about the evolution of mate choice. In chapter 2, a population genetic model shows that mate choice is even beneficial in self-fertilising species such as Saccharomyces yeast. In chapter 3, a game theoretic model shows that female choice will be strongly dependent upon whether the benefi...

  20. Modelling of the evolution of ground waters in a granite system at low temperature: the Stripa ground waters, Sweden

    International Nuclear Information System (INIS)

    Grimaud, D.; Michard, G.; Beaucaire, C.

    1990-01-01

    From chemical data on the Stripa ground waters we have tried to model the evolution of the chemical composition of a ground water in a granitic system at low temperature. The existence of two end-member ground water compositions made it possible first, to test the conventional model of a geothermal system according to which an overall equilibrium between the waters and a given mineral assemblage can be defined, and then to show that such a model could be extended to low temperatures (10 o C). Conversely, if we know the mineral assemblage, the equilibration temperature and the charge of the mobile ions (in this case, Cl), the composition of the solution is entirely fixed. In our model of the Stripa ground waters, the existence of two end-member ground water compositions can be explained by an evolution from a ''kaolinite-albite-laumontite'' equilibrium to a ''prehnite-albite-laumontite'' equilibrium, the latter requiring less Al than the former. We have also emphasized the importance of the Cl ion concentrations of the ground waters, because they can be considered as indicators of the degree of reaction progress between rock and water, thus determining the degree of equilibration of the system. (author)

  1. Development of a numerical 2-dimensional beach evolution model

    DEFF Research Database (Denmark)

    Baykal, Cüneyt

    2014-01-01

    This paper presents the description of a 2-dimensional numerical model constructed for the simulation of beach evolution under the action of wind waves only over the arbitrary land and sea topographies around existing coastal structures and formations. The developed beach evolution numerical model...... is composed of 4 submodels: a nearshore spectral wave transformation model based on an energy balance equation including random wave breaking and diffraction terms to compute the nearshore wave characteristics, a nearshore wave-induced circulation model based on the nonlinear shallow water equations...... to compute the nearshore depth-averaged wave-induced current velocities and mean water level changes, a sediment transport model to compute the local total sediment transport rates occurring under the action of wind waves, and a bottom evolution model to compute the bed level changes in time based...

  2. Extensions to the coupled chemical equilibria and migration code CHEQMATE

    International Nuclear Information System (INIS)

    Haworth, A.; Sharland, S.M.; Tasker, P.W.; Tweed, C.J.

    1988-08-01

    The CHEQMATE program was developed to model the evolution of spatially inhomogeneous aqueous chemical systems. The original CHEQMATE models one-dimensional diffusion and electromigration of ionic species with chemical equilibration provided by the geochemical program PHREEQE. CHEQMATE has principally been used to study the evolution of the chemical environment in and around a nuclear waste repository. In this paper, we describe extensions to CHEQMATE to increase the range of situations that can be modelled. These extensions are the addition of advection of species in a constant groundwater flow, the facility to model migration of species through a series of media with different transport properties and migration in a spherical geometry which allows investigation of dilution effects. For each extension, we describe the alterations in the transport part of the code and consider how the model is set up. An example of a problem using the different versions is given. (author)

  3. SYNTHETIC AGB EVOLUTION .1. A NEW MODEL

    NARCIS (Netherlands)

    GROENEWEGEN, MAT; DEJONG, T

    We have constructed a model to calculate in a synthetic way the evolution of stars on the asymptotic giant branch (AGB). The evolution is started at the first thermal pulse (TP) and is terminated when the envelope mass has been lost due to mass loss or when the core mass reaches the Chandrasekhar

  4. Evolutive Masing model, cycling plasticity, ageing and memory effects

    International Nuclear Information System (INIS)

    Sidoroff, F.

    1987-01-01

    Many models are proposed for the mechanical description of the cyclic behaviour of metals and used for structure analysis under cyclic loading. The evolutive Masing model has been proposed (Fougeres, Sidoroff, Vincent and Waille 1985) to combine - the accuracy of hereditary models for the description of hysteresis on each cycle, - the versatility of internal variables for the state description and evolution, - a sufficient microstructural basis to make the interaction easier with microstructural investigations. The purpose of the present work is to discuss this model and to compare different evolution assumptions with respect to some memory effects (cyclic hardening and softening, multilevel tests, ageing). Attention is limited to uniaxial, rate independent elasto-plastic behaviour. (orig./GL)

  5. Physical and Chemical Environmental Abstraction Model

    International Nuclear Information System (INIS)

    Nowak, E.

    2000-01-01

    As directed by a written development plan (CRWMS M and O 1999a), Task 1, an overall conceptualization of the physical and chemical environment (P/CE) in the emplacement drift is documented in this Analysis/Model Report (AMR). Included are the physical components of the engineered barrier system (EBS). The intended use of this descriptive conceptualization is to assist the Performance Assessment Department (PAD) in modeling the physical and chemical environment within a repository drift. It is also intended to assist PAD in providing a more integrated and complete in-drift geochemical model abstraction and to answer the key technical issues raised in the U.S. Nuclear Regulatory Commission (NRC) Issue Resolution Status Report (IRSR) for the Evolution of the Near-Field Environment (NFE) Revision 2 (NRC 1999). EBS-related features, events, and processes (FEPs) have been assembled and discussed in ''EBS FEPs/Degradation Modes Abstraction'' (CRWMS M and O 2000a). Reference AMRs listed in Section 6 address FEPs that have not been screened out. This conceptualization does not directly address those FEPs. Additional tasks described in the written development plan are recommended for future work in Section 7.3. To achieve the stated purpose, the scope of this document includes: (1) the role of in-drift physical and chemical environments in the Total System Performance Assessment (TSPA) (Section 6.1); (2) the configuration of engineered components (features) and critical locations in drifts (Sections 6.2.1 and 6.3, portions taken from EBS Radionuclide Transport Abstraction (CRWMS M and O 2000b)); (3) overview and critical locations of processes that can affect P/CE (Section 6.3); (4) couplings and relationships among features and processes in the drifts (Section 6.4); and (5) identities and uses of parameters transmitted to TSPA by some of the reference AMRs (Section 6.5). This AMR originally considered a design with backfill, and is now being updated (REV 00 ICN1) to address

  6. Evolution of chemical composition of fogwater in winter in Chengdu, China.

    Science.gov (United States)

    Yin, Hongling; Ye, Zhixiang; Yang, Yingchun; Yuan, Wei; Qiu, Changyan; Yuan, Huawei; Wang, Min; Li, Shiping; Zou, Changwu

    2013-09-01

    Two sampling sites representing the urban and suburban area of Chengdu, China were sampled and analyzed for selected chemicals to characterize the evolution of the chemical composition of fogwater. A trend of total organic carbon (TOC) > total nitrogen (TN) > total inorganic carbon (TIC) was observed for both sites. Variation of inorganic ions indicated that inorganic pollutants were not accumulated in the fog. Concentrations of n-alkanes (C11-C37) at the urban site ranged from 7.58 to 27.75 ng/mL while at the suburban site concentrations were 2.57-21.55 ng/mL. The highest concentration of n-alkanes was observed in the mature period of fog (393.12 ng/mL) which was more than ten times that in the fog formation period (27.83 ng/mL) and the fog dissipation period (14.87 ng/mL). Concentrations of Sigma15PAHs were in the range of 7.27-38.52 ng/mL at the urban site and 2.59-22.69 ng/mL at the suburban site. Contents of PAHs in the mature period of fog (27.15 ng/mL) > fog dissipation period (11.59 ng/mL) > fog formation period (6.42 ng/mL). Concentrations of dicarboxylic acids (C5-C9) ranged from 10.92 to 40.78 ng/mL, with glutaric acid (C5) as the dominant dicarboxylic acid. These data provide strong indications of the accumulation of certain organic chemicals of environmental concern in fog and fog water, and provide additional insights about processes in urban and suburban air acting on organic chemicals with similar physical chemical properties.

  7. Shaping asteroid models using genetic evolution (SAGE)

    Science.gov (United States)

    Bartczak, P.; Dudziński, G.

    2018-02-01

    In this work, we present SAGE (shaping asteroid models using genetic evolution), an asteroid modelling algorithm based solely on photometric lightcurve data. It produces non-convex shapes, orientations of the rotation axes and rotational periods of asteroids. The main concept behind a genetic evolution algorithm is to produce random populations of shapes and spin-axis orientations by mutating a seed shape and iterating the process until it converges to a stable global minimum. We tested SAGE on five artificial shapes. We also modelled asteroids 433 Eros and 9 Metis, since ground truth observations for them exist, allowing us to validate the models. We compared the derived shape of Eros with the NEAR Shoemaker model and that of Metis with adaptive optics and stellar occultation observations since other models from various inversion methods were available for Metis.

  8. A Thermal Evolution Model of the Earth Including the Biosphere, Continental Growth and Mantle Hydration

    Science.gov (United States)

    Höning, D.; Spohn, T.

    2014-12-01

    By harvesting solar energy and converting it to chemical energy, photosynthetic life plays an important role in the energy budget of Earth [2]. This leads to alterations of chemical reservoirs eventually affecting the Earth's interior [4]. It further has been speculated [3] that the formation of continents may be a consequence of the evolution life. A steady state model [1] suggests that the Earth without its biosphere would evolve to a steady state with a smaller continent coverage and a dryer mantle than is observed today. We present a model including (i) parameterized thermal evolution, (ii) continental growth and destruction, and (iii) mantle water regassing and outgassing. The biosphere enhances the production rate of sediments which eventually are subducted. These sediments are assumed to (i) carry water to depth bound in stable mineral phases and (ii) have the potential to suppress shallow dewatering of the underlying sediments and crust due to their low permeability. We run a Monte Carlo simulation for various initial conditions and treat all those parameter combinations as success which result in the fraction of continental crust coverage observed for present day Earth. Finally, we simulate the evolution of an abiotic Earth using the same set of parameters but a reduced rate of continental weathering and erosion. Our results suggest that the origin and evolution of life could have stabilized the large continental surface area of the Earth and its wet mantle, leading to the relatively low mantle viscosity we observe at present. Without photosynthetic life on our planet, the Earth would be geodynamical less active due to a dryer mantle, and would have a smaller fraction of continental coverage than observed today. References[1] Höning, D., Hansen-Goos, H., Airo, A., Spohn, T., 2014. Biotic vs. abiotic Earth: A model for mantle hydration and continental coverage. Planetary and Space Science 98, 5-13. [2] Kleidon, A., 2010. Life, hierarchy, and the

  9. Status of geochemical modeling of groundwater evolution at the Tono in-situ tests site, Japan

    International Nuclear Information System (INIS)

    Sasamoto, Hiroshi; Yui, Mikazu; Arthur, R.C.

    1999-12-01

    Hydrochemical investigation of Tertiary sedimentary rocks at JNC's Tono in-situ tests site indicate the groundwaters are: meteoric in origin, chemically reducing at depths greater than a few tens of meters in the sedimentary rock, relatively old [carbon-14 ages of groundwaters collected from the lower part of the sedimentary sequence range from 13,000 to 15,000 years BP (before present)]. Ca-Na-HCO 3 type solutions near the surface, changing to Na-HCO 3 type groundwaters with increasing depth. The chemical evolution of the groundwaters is modeled assuming local equilibrium for selected mineral-fluid reactions, taking into account the rainwater origin of these solutions. Results suggest it is possible to interpret approximately the 'real' groundwater chemistry (i.e., pH, Eh, total dissolved concentrations of Si, Na, Ca, K, Al, carbonate and sulfate) if the following assumptions are adopted: CO 2 concentration in the gas phase contacting pore solutions in the overlying soil zone=10 -1 bar, minerals in the rock zone that control the solubility of respective elements in the groundwater include; chalcedony (Si), albite (Na), kaolinite (Al), calcite (Ca and carbonate), muscovite (K) and pyrite (Eh and sulfate). It is noted, however, that the available field data may not be sufficient to adequately constrain parameters in the groundwater evolution model. In particular, more detailed information characterizing certain site properties (e.g., the actual mineralogy of 'plagioclase', 'clay' and 'zeolite') are needed to improve the model. Alternative conceptual models of key reactions may also be necessary. For this reason, a model that accounts for ion-exchange reactions among clay minerals, and which is based on the results of laboratory experiments, has also been evaluated in the present study. Further improvements of model considering ion-exchange reactions are needed in future, however. (author)

  10. The thermal evolution of universe: standard model

    International Nuclear Information System (INIS)

    Nascimento, L.C.S. do.

    1975-08-01

    A description of the dynamical evolution of the Universe following a model based on the theory of General Relativity is made. The model admits the Cosmological principle,the principle of Equivalence and the Robertson-Walker metric (of which an original derivation is presented). In this model, the universe is considered as a perfect fluid, ideal and symmetric relatively to the number of particles and antiparticles. The thermodynamic relations deriving from these hypothesis are derived, and from them the several eras of the thermal evolution of the universe are established. Finally, the problems arising from certain specific predictions of the model are studied, and the predictions of the abundances of the elements according to nucleosynthesis and the actual behavior of the universe are analysed in detail. (author) [pt

  11. Study of solid chemical evolution in torrefaction of different biomasses through solid-state "1"3C cross-polarization/magic angle spinning NMR (nuclear magnetic resonance) and TGA (thermogravimetric analysis)

    International Nuclear Information System (INIS)

    Rodriguez Alonso, Elvira; Dupont, Capucine; Heux, Laurent; Da Silva Perez, Denilson; Commandre, Jean-Michel; Gourdon, Christophe

    2016-01-01

    The objective of this work is to compare mass loss and chemical evolution of the solid phase, versus time, during dynamic torrefaction of different types of biomass. For this purpose, two experiments, ThermoGravimetric Analysis and solid-state "1"3C Cross-Polarization/Magic Angle Spinning Nuclear Magnetic Resonance, were run on four representative biomasses. Overall mass loss and chemical evolution of the solid phase were followed, respectively, as a function of temperature and time. Thanks to this coupled information, it was shown that the knowledge of both solid mass loss and chemical evolution is necessary to characterize torrefaction severity. Moreover, biomasses containing higher proportions of xylan lost mass faster than those containing lower proportions. Lignin showed a protecting role towards cellulose, which would lead to a faster degradation of non-woody biomasses in comparison with woody biomasses. Three parameters would have an influence on solid chemical evolution during torrefaction: xylan content in hemicellulose, lignin content in biomass, and cellulose crystallinity. - Highlights: • Torrefaction of four biomasses was studied with TGA and solid-state NMR. • Both solid mass loss and chemical evolution characterize torrefaction severity. • Biomasses containing a higher proportion of xylan lose mass faster. • Lignin shows a stronger protecting role in degradation of woody biomasses. • Xylan, lignin and crystalline cellulose values influence solid chemical evolution.

  12. Non-equilibrium Quasi-Chemical Nucleation Model

    Science.gov (United States)

    Gorbachev, Yuriy E.

    2018-04-01

    Quasi-chemical model, which is widely used for nucleation description, is revised on the basis of recent results in studying of non-equilibrium effects in reacting gas mixtures (Kolesnichenko and Gorbachev in Appl Math Model 34:3778-3790, 2010; Shock Waves 23:635-648, 2013; Shock Waves 27:333-374, 2017). Non-equilibrium effects in chemical reactions are caused by the chemical reactions themselves and therefore these contributions should be taken into account in the corresponding expressions for reaction rates. Corrections to quasi-equilibrium reaction rates are of two types: (a) spatially homogeneous (caused by physical-chemical processes) and (b) spatially inhomogeneous (caused by gas expansion/compression processes and proportional to the velocity divergency). Both of these processes play an important role during the nucleation and are included into the proposed model. The method developed for solving the generalized Boltzmann equation for chemically reactive gases is applied for solving the set of equations of the revised quasi-chemical model. It is shown that non-equilibrium processes lead to essential deviation of the quasi-stationary distribution and therefore the nucleation rate from its traditional form.

  13. Genetic Models in Evolutionary Game Theory: The Evolution of Altruism

    NARCIS (Netherlands)

    Rubin, Hannah

    2015-01-01

    While prior models of the evolution of altruism have assumed that organisms reproduce asexually, this paper presents a model of the evolution of altruism for sexually reproducing organisms using Hardy–Weinberg dynamics. In this model, the presence of reciprocal altruists allows the population to

  14. A model of the microphysical evolution of a cloud

    International Nuclear Information System (INIS)

    Zinn, J.

    1994-01-01

    The earth's weather and climate are influenced strongly by phenomena associated with clouds. Therefore, a general circulation model (GCM) that models the evolution of weather and climate must include an accurate physical model of the clouds. This paper describes efforts to develop a suitable cloud model. It concentrates on the microphysical processes that determine the evolution of droplet and ice crystal size distributions, precipitation rates, total and condensed water content, and radiative extinction coefficients

  15. Astrophysical site(s of r-process elements in galactic chemodynamical evolution model

    Directory of Open Access Journals (Sweden)

    Hirai Yutaka

    2016-01-01

    Full Text Available Astrophysical site(s of rapid neutron-capture process (r-process is (are not identified yet. Although core-collapse supernovae have been regarded as one of the possible candidates of the astrophysical site of r-process, nucleosynthesis studies suggest that serious difficulties in core-collapse supernovae to produce heavy elements with mass number of ≳110. Recent studies show that neutron star mergers (NSMs can synthesize these elements due to their neutron rich environment. Some chemical evolution studies of the Milky Way halo, however, hardly reproduce the observed star-to-star scatters of the abundance ratios of r-process elements (e.g., Eu in extremely metal-poor stars. This is because of their low rate (∼ 10−4 yr−1 for a Milky Way size galaxy and long merger time (≳ 100 Myr. This problem might be solved if the stars in the Galactic halo are consisted of the stars formed in dwarf galaxies where the star formation efficiencies were very low. In this study, we carry out numerical simulations of galactic chemo-dynamical evolution using an N-body/smoothed particle hydrodynamics code. We construct detailed chemo-dynamical evolution model for the Local Group dwarf spheroidal galaxies (dSphs assuming that the NSMs are the major source of r-process elements. Our models successfully reproduce the observed dispersion in [Eu/Fe] as a function of [Fe/H] if we set merger time of NSMs, ≲ 300 Myr with the Galactic NSM rate of ∼ 10−4 yr−1. In addition, our results are consistent with the observed metallicity distribution of dSphs. In the early phase (≲1 Gyr of galaxy evolution is constant due to low star formation efficiency of dSphs. This study supports the idea that NSMs are the major site of r-process nucleosynthesis.

  16. Evolution of chemical specifications following the working group of international inter-comparison

    International Nuclear Information System (INIS)

    Leduc-Brunet, Murielle; Gressier, F.; Mole, D.; Massias, O.; Marescot, O.; Bretelle, Jean Luc

    2012-09-01

    As part of a continuous improvement process and the inclusion of Experience Feedback, EDF has launched a working group to analyse its reference of Chemical Specifications with regard to the guidelines of EPRI and VGB.. As a result of the analysis of over 1000 lines of specifications, a large number of recommendations were issued, referring either to control of new chemical parameters or to an enhancement of measurement frequencies. These recommendations are to be developed by preliminary studies which will provide supporting evidence for future decisions. To implement these recommendations, EDF launched a dedicated project in 2011, whose main objectives were to: - raise the requirements of chemical specifications in line with international standards and compare the technical basis of the different international standards, - strengthen monitoring and anticipation of corrective actions in the field of plant chemistry with a view to extending nuclear plant lifetime to 60 years. This project, scheduled for 2011 to 2016, covers the following activities: - studies on the technical background of the specifications (2011-14), - study of the possibility of adopting an 'Actions Levels' approach in EDF's own specifications (2012-14), - new propositions evolution of the specifications (2015-16). (authors)

  17. LAPSUS: soil erosion - landscape evolution model

    Science.gov (United States)

    van Gorp, Wouter; Temme, Arnaud; Schoorl, Jeroen

    2015-04-01

    LAPSUS is a soil erosion - landscape evolution model which is capable of simulating landscape evolution of a gridded DEM by using multiple water, mass movement and human driven processes on multiple temporal and spatial scales. It is able to deal with a variety of human landscape interventions such as landuse management and tillage and it can model their interactions with natural processes. The complex spatially explicit feedbacks the model simulates demonstrate the importance of spatial interaction of human activity and erosion deposition patterns. In addition LAPSUS can model shallow landsliding, slope collapse, creep, solifluction, biological and frost weathering, fluvial behaviour. Furthermore, an algorithm to deal with natural depressions has been added and event-based modelling with an improved infiltration description and dust deposition has been pursued. LAPSUS has been used for case studies in many parts of the world and is continuously developing and expanding. it is now available for third-party and educational use. It has a comprehensive user interface and it is accompanied by a manual and exercises. The LAPSUS model is highly suitable to quantify and understand catchment-scale erosion processes. More information and a download link is available on www.lapsusmodel.nl.

  18. Observing the metal-poor solar neighbourhood: a comparison of galactic chemical evolution predictions*†

    Science.gov (United States)

    Mishenina, T.; Pignatari, M.; Côté, B.; Thielemann, F.-K.; Soubiran, C.; Basak, N.; Gorbaneva, T.; Korotin, S. A.; Kovtyukh, V. V.; Wehmeyer, B.; Bisterzo, S.; Travaglio, C.; Gibson, B. K.; Jordan, C.; Paul, A.; Ritter, C.; Herwig, F.; NuGrid Collaboration

    2017-08-01

    Atmospheric parameters and chemical compositions for 10 stars with metallicities in the region of -2.2 LTE) and non-LTE (NLTE) approaches. In particular, differences by assuming LTE or NLTE are about 0.10 dex; depending on [Fe/H], Teff, gravity and element lines used in the analysis. We find that the O abundance has the largest error, ranging from 0.10 and 0.2 dex. The best measured elements are Cr, Fe, and Mn; with errors between 0.03 and 0.11 dex. The stars in our sample were included in previous different observational work. We provide a consistent data analysis. The data dispersion introduced in the literature by different techniques and assumptions used by the different authors is within the observational errors, excepting for HD103095. We compare these results with stellar observations from different data sets and a number of theoretical galactic chemical evolution (GCE) simulations. We find a large scatter in the GCE results, used to study the origin of the elements. Within this scatter as found in previous GCE simulations, we cannot reproduce the evolution of the elemental ratios [Sc/Fe], [Ti/Fe], and [V/Fe] at different metallicities. The stellar yields from core-collapse supernovae are likely primarily responsible for this discrepancy. Possible solutions and open problems are discussed.

  19. Modelling the evolution of compacted bentonite clays in engineered barrier systems: process model development of the bentonite-water-air system

    International Nuclear Information System (INIS)

    Bond, A.E.; Wilson, J.C.; Maul, P.R.; Robinson, P.C.; Savage, D.

    2010-01-01

    Document available in extended abstract form only. An adequate understanding of the short- and long-term evolution of compacted bentonite clays in engineered barrier systems (EBS) for radioactive waste based on the KBS-3 disposal concept is an essential requirement for demonstrating the safe performance of the system. Uncertainties in the way that the re-saturation process occurs are intrinsically tied to the thermal and mechanical evolution of the bentonite buffer and its interaction with the disposal canister and host-rock. Furthermore, the evolution of bentonite in the presence of changing ambient saturation states, groundwater chemistry and stress states could cause the bentonite re-saturation and long-term stability (including the so-called 'buffer erosion scenario') to deviate from the behaviour required by the safety case; this has emphasised the need to consider adequately coupled thermal (T), hydraulic(H), mechanical (M) and chemical (C) processes. Historically, there have been fundamental differences in the representation of porosity and water disposition between geochemical modelling and coupled THM modelling studies. In this paper, a model for the porosity and water disposition in bentonite is presented that is more detailed than models used to date in most THM modelling studies under variably saturated conditions. The new model moves away from the conventional THM soils approach which treats bentonite as an elasto-plastic porous medium with water or air occupying a notional porosity with the inclusion of additional process models to take into account the very high observed water suctions, intrinsic permeability variation and macroscopic swelling of partially saturated compacted bentonite. It replaces the empirical parameterisation usually employed in THM models with a direct representation of the water disposition, pore structure and relevant processes, albeit at an abstracted level. The new model differentiates between water which can be

  20. Quantitative Modeling of Landscape Evolution, Treatise on Geomorphology

    NARCIS (Netherlands)

    Temme, A.J.A.M.; Schoorl, J.M.; Claessens, L.F.G.; Veldkamp, A.; Shroder, F.S.

    2013-01-01

    This chapter reviews quantitative modeling of landscape evolution – which means that not just model studies but also modeling concepts are discussed. Quantitative modeling is contrasted with conceptual or physical modeling, and four categories of model studies are presented. Procedural studies focus

  1. Continuous "in vitro" Evolution of a Ribozyme Ligase: A Model Experiment for the Evolution of a Biomolecule

    Science.gov (United States)

    Ledbetter, Michael P.; Hwang, Tony W.; Stovall, Gwendolyn M.; Ellington, Andrew D.

    2013-01-01

    Evolution is a defining criterion of life and is central to understanding biological systems. However, the timescale of evolutionary shifts in phenotype limits most classroom evolution experiments to simple probability simulations. "In vitro" directed evolution (IVDE) frequently serves as a model system for the study of Darwinian…

  2. Optimal evolution models for quantum tomography

    International Nuclear Information System (INIS)

    Czerwiński, Artur

    2016-01-01

    The research presented in this article concerns the stroboscopic approach to quantum tomography, which is an area of science where quantum physics and linear algebra overlap. In this article we introduce the algebraic structure of the parametric-dependent quantum channels for 2-level and 3-level systems such that the generator of evolution corresponding with the Kraus operators has no degenerate eigenvalues. In such cases the index of cyclicity of the generator is equal to 1, which physically means that there exists one observable the measurement of which performed a sufficient number of times at distinct instants provides enough data to reconstruct the initial density matrix and, consequently, the trajectory of the state. The necessary conditions for the parameters and relations between them are introduced. The results presented in this paper seem to have considerable potential applications in experiments due to the fact that one can perform quantum tomography by conducting only one kind of measurement. Therefore, the analyzed evolution models can be considered optimal in the context of quantum tomography. Finally, we introduce some remarks concerning optimal evolution models in the case of n-dimensional Hilbert space. (paper)

  3. An analytically solvable model for rapid evolution of modular structure.

    Directory of Open Access Journals (Sweden)

    Nadav Kashtan

    2009-04-01

    Full Text Available Biological systems often display modularity, in the sense that they can be decomposed into nearly independent subsystems. Recent studies have suggested that modular structure can spontaneously emerge if goals (environments change over time, such that each new goal shares the same set of sub-problems with previous goals. Such modularly varying goals can also dramatically speed up evolution, relative to evolution under a constant goal. These studies were based on simulations of model systems, such as logic circuits and RNA structure, which are generally not easy to treat analytically. We present, here, a simple model for evolution under modularly varying goals that can be solved analytically. This model helps to understand some of the fundamental mechanisms that lead to rapid emergence of modular structure under modularly varying goals. In particular, the model suggests a mechanism for the dramatic speedup in evolution observed under such temporally varying goals.

  4. Technical note. SR-Site Independent Modelling of Engineered Barrier Evolution and Coupled THMC. Contribution to the Initial Review Phase

    Energy Technology Data Exchange (ETDEWEB)

    Benbow, Steven; Metcalfe, Richard; Watson, Claire; Bond, Alex [Quintessa Ltd, Henley on Thames (United Kingdom)

    2012-11-01

    This review has focussed mainly on the modelling of the Engineered Barrier System (EBS) evolution, which includes coupled thermal, hydraulic, mechanical and chemical (THMC) processes. Additionally, the role of the EBS in the wider safety case was reviewed, including its treatment in scenarios and its representation in conceptual models since this provided the motivation for the modelling work that was undertaken by SKB. The scope of the work described here was to: 1. Review relevant documents concerning SKB's modelling; and 2. Check one particular modelling area that was judged to be important, based on this review, with a limited set of independent modelling/calculations. The review covers the early resaturation and swelling / homogenisation of the buffer; the longer-term chemical evolution of the buffer and backfill, corrosion of the copper canister and the chemical and hydrogeological boundary conditions provided by the surrounding host rock. The reviewers consider that SKB's modelling of engineered barrier performance generally supports their conclusion that the barriers will perform as required. However, there remain issues that are not addressed and uncertainties that are not explored adequately by SKB's modelling. The thermo-hydro-mechanical modelling of buffer resaturation that is performed by SKB is based on demonstrating a fit to measurements from the in-situ Canister Retrieval Test (CRT) experiment. The modelling reproduces some of the experimental observations very well, but some key experimental measurements are not considered. In particular, investigation of the fit to the measured rates of water inflow, which are a critical factor controlling the rate at which the buffer will resaturate, is not given, Furthermore, the water supply boundary conditions imposed on the CRT are not considered to be representative of those that might be expected in repository conditions. From the information that it is presented it is therefore not possible

  5. TESTING MODELS OF MAGNETIC FIELD EVOLUTION OF NEUTRON STARS WITH THE STATISTICAL PROPERTIES OF THEIR SPIN EVOLUTIONS

    International Nuclear Information System (INIS)

    Zhang Shuangnan; Xie Yi

    2012-01-01

    We test models for the evolution of neutron star (NS) magnetic fields (B). Our model for the evolution of the NS spin is taken from an analysis of pulsar timing noise presented by Hobbs et al.. We first test the standard model of a pulsar's magnetosphere in which B does not change with time and magnetic dipole radiation is assumed to dominate the pulsar's spin-down. We find that this model fails to predict both the magnitudes and signs of the second derivatives of the spin frequencies (ν-double dot). We then construct a phenomenological model of the evolution of B, which contains a long-term decay (LTD) modulated by short-term oscillations; a pulsar's spin is thus modified by its B-evolution. We find that an exponential LTD is not favored by the observed statistical properties of ν-double dot for young pulsars and fails to explain the fact that ν-double dot is negative for roughly half of the old pulsars. A simple power-law LTD can explain all the observed statistical properties of ν-double dot. Finally, we discuss some physical implications of our results to models of the B-decay of NSs and suggest reliable determination of the true ages of many young NSs is needed, in order to constrain further the physical mechanisms of their B-decay. Our model can be further tested with the measured evolutions of ν-dot and ν-double dot for an individual pulsar; the decay index, oscillation amplitude, and period can also be determined this way for the pulsar.

  6. A last updating evolution model for online social networks

    Science.gov (United States)

    Bu, Zhan; Xia, Zhengyou; Wang, Jiandong; Zhang, Chengcui

    2013-05-01

    As information technology has advanced, people are turning to electronic media more frequently for communication, and social relationships are increasingly found on online channels. However, there is very limited knowledge about the actual evolution of the online social networks. In this paper, we propose and study a novel evolution network model with the new concept of “last updating time”, which exists in many real-life online social networks. The last updating evolution network model can maintain the robustness of scale-free networks and can improve the network reliance against intentional attacks. What is more, we also found that it has the “small-world effect”, which is the inherent property of most social networks. Simulation experiment based on this model show that the results and the real-life data are consistent, which means that our model is valid.

  7. Modeling the characteristic etch morphologies along specific crystallographic orientations by anisotropic chemical etching

    Directory of Open Access Journals (Sweden)

    Kun-Dar Li

    2018-02-01

    Full Text Available To improve the advanced manufacturing technology for functional materials, a sophisticated control of chemical etching process is highly demanded, especially in the fields of environment and energy related applications. In this study, a phase-field-based model is utilized to investigate the etch morphologies influenced by the crystallographic characters during anisotropic chemical etching. Three types of etching modes are inspected theoretically, including the isotropic, and preferred oriented etchings. Owing to the specific etching behavior along the crystallographic directions, different characteristic surface structures are presented in the simulations, such as the pimple-like, pyramidal hillock and ridge-like morphologies. In addition, the processing parameters affecting the surface morphological formation and evolution are also examined systematically. According to the numerical results, the growth mechanism of surface morphology in a chemical etching is revealed distinctly. While the etching dynamics plays a dominant role on the surface formation, the characteristic surface morphologies corresponding to the preferred etching direction become more apparent. As the atomic diffusion turned into a determinative factor, a smoothened surface would appear, even under the anisotropic etching conditions. These simulation results provide fundamental information to enhance the development and application of anisotropic chemical etching techniques.

  8. Modeling the characteristic etch morphologies along specific crystallographic orientations by anisotropic chemical etching

    Science.gov (United States)

    Li, Kun-Dar; Miao, Jin-Ru

    2018-02-01

    To improve the advanced manufacturing technology for functional materials, a sophisticated control of chemical etching process is highly demanded, especially in the fields of environment and energy related applications. In this study, a phase-field-based model is utilized to investigate the etch morphologies influenced by the crystallographic characters during anisotropic chemical etching. Three types of etching modes are inspected theoretically, including the isotropic, and preferred oriented etchings. Owing to the specific etching behavior along the crystallographic directions, different characteristic surface structures are presented in the simulations, such as the pimple-like, pyramidal hillock and ridge-like morphologies. In addition, the processing parameters affecting the surface morphological formation and evolution are also examined systematically. According to the numerical results, the growth mechanism of surface morphology in a chemical etching is revealed distinctly. While the etching dynamics plays a dominant role on the surface formation, the characteristic surface morphologies corresponding to the preferred etching direction become more apparent. As the atomic diffusion turned into a determinative factor, a smoothened surface would appear, even under the anisotropic etching conditions. These simulation results provide fundamental information to enhance the development and application of anisotropic chemical etching techniques.

  9. Prediction of Chemical Function: Model Development and ...

    Science.gov (United States)

    The United States Environmental Protection Agency’s Exposure Forecaster (ExpoCast) project is developing both statistical and mechanism-based computational models for predicting exposures to thousands of chemicals, including those in consumer products. The high-throughput (HT) screening-level exposures developed under ExpoCast can be combined with HT screening (HTS) bioactivity data for the risk-based prioritization of chemicals for further evaluation. The functional role (e.g. solvent, plasticizer, fragrance) that a chemical performs can drive both the types of products in which it is found and the concentration in which it is present and therefore impacting exposure potential. However, critical chemical use information (including functional role) is lacking for the majority of commercial chemicals for which exposure estimates are needed. A suite of machine-learning based models for classifying chemicals in terms of their likely functional roles in products based on structure were developed. This effort required collection, curation, and harmonization of publically-available data sources of chemical functional use information from government and industry bodies. Physicochemical and structure descriptor data were generated for chemicals with function data. Machine-learning classifier models for function were then built in a cross-validated manner from the descriptor/function data using the method of random forests. The models were applied to: 1) predict chemi

  10. Spin Glass Models of Syntax and Language Evolution

    OpenAIRE

    Siva, Karthik; Tao, Jim; Marcolli, Matilde

    2015-01-01

    Using the SSWL database of syntactic parameters of world languages, and the MIT Media Lab data on language interactions, we construct a spin glass model of language evolution. We treat binary syntactic parameters as spin states, with languages as vertices of a graph, and assigned interaction energies along the edges. We study a rough model of syntax evolution, under the assumption that a strong interaction energy tends to cause parameters to align, as in the case of ferromagnetic materials. W...

  11. The ECLSS Advanced Automation Project Evolution and Technology Assessment

    Science.gov (United States)

    Dewberry, Brandon S.; Carnes, James R.; Lukefahr, Brenda D.; Rogers, John S.; Rochowiak, Daniel M.; Mckee, James W.; Benson, Brian L.

    1990-01-01

    Viewgraphs on Environmental Control and Life Support System (ECLSS) advanced automation project evolution and technology assessment are presented. Topics covered include: the ECLSS advanced automation project; automatic fault diagnosis of ECLSS subsystems descriptions; in-line, real-time chemical and microbial fluid analysis; and object-oriented, distributed chemical and microbial modeling of regenerative environmental control systems description.

  12. Jump diffusion models and the evolution of financial prices

    International Nuclear Information System (INIS)

    Figueiredo, Annibal; Castro, Marcio T. de; Silva, Sergio da; Gleria, Iram

    2011-01-01

    We analyze a stochastic model to describe the evolution of financial prices. We consider the stochastic term as a sum of the Wiener noise and a jump process. We point to the effects of the jumps on the return time evolution, a central concern of the econophysics literature. The presence of jumps suggests that the process can be described by an infinitely divisible characteristic function belonging to the De Finetti class. We then extend the De Finetti functions to a generalized nonlinear model and show the model to be capable of explaining return behavior. -- Highlights: → We analyze a stochastic model to describe the evolution of financial prices. → The stochastic term is considered as a sum of the Wiener noise and a jump process. → The process can be described by an infinitely divisible characteristic function belonging to the De Finetti class. → We extend the De Finetti functions to a generalized nonlinear model.

  13. A Mudball Model for the Evolution of Carbonaceous Asteroids

    Science.gov (United States)

    Travis, B. J.; Bland, P. A.

    2018-05-01

    We simulation the evolution of carbonaceous chondrite parent bodies from initially unconsolidated aggregations of rock grains and ice crystals. Application of the numerical model MAGHNUM to evolution of CM type planetesimals and Ceres is described.

  14. Modeling SOL evolution during disruptions

    International Nuclear Information System (INIS)

    Rognlien, T.D.; Cohen, R.H.; Crotinger, J.A.

    1996-01-01

    We present the status of our models and transport simulations of the 2-D evolution of the scrape-off layer (SOL) during tokamak disruptions. This evolution is important for several reasons: It determines how the power from the core plasma is distributed on material surfaces, how impurities from those surfaces or from gas injection migrate back to the core region, and what are the properties of the SOL for carrying halo currents. We simulate this plasma in a time-dependent fashion using the SOL transport code UEDGE. This code models the SOL plasma using fluid equations of plasma density, parallel momentum (along the magnetic field), electron energy, ion energy, and neutral gas density. A multispecies model is used to follow the density of different charge-states of impurities. The parallel transport is classical but with kinetic modifications; these are presently treated by flux limits, but we have initiated more sophisticated models giving the correct long-mean-free path limit. The cross-field transport is anomalous, and one of the results of this work is to determine reasonable values to characterize disruptions. Our primary focus is on the initial thermal quench phase when most of the core energy is lost, but the total current is maintained. The impact of edge currents on the MHD equilibrium will be discussed

  15. Adaptive Multiscale Modeling of Geochemical Impacts on Fracture Evolution

    Science.gov (United States)

    Molins, S.; Trebotich, D.; Steefel, C. I.; Deng, H.

    2016-12-01

    Understanding fracture evolution is essential for many subsurface energy applications, including subsurface storage, shale gas production, fracking, CO2 sequestration, and geothermal energy extraction. Geochemical processes in particular play a significant role in the evolution of fractures through dissolution-driven widening, fines migration, and/or fracture sealing due to precipitation. One obstacle to understanding and exploiting geochemical fracture evolution is that it is a multiscale process. However, current geochemical modeling of fractures cannot capture this multi-scale nature of geochemical and mechanical impacts on fracture evolution, and is limited to either a continuum or pore-scale representation. Conventional continuum-scale models treat fractures as preferential flow paths, with their permeability evolving as a function (often, a cubic law) of the fracture aperture. This approach has the limitation that it oversimplifies flow within the fracture in its omission of pore scale effects while also assuming well-mixed conditions. More recently, pore-scale models along with advanced characterization techniques have allowed for accurate simulations of flow and reactive transport within the pore space (Molins et al., 2014, 2015). However, these models, even with high performance computing, are currently limited in their ability to treat tractable domain sizes (Steefel et al., 2013). Thus, there is a critical need to develop an adaptive modeling capability that can account for separate properties and processes, emergent and otherwise, in the fracture and the rock matrix at different spatial scales. Here we present an adaptive modeling capability that treats geochemical impacts on fracture evolution within a single multiscale framework. Model development makes use of the high performance simulation capability, Chombo-Crunch, leveraged by high resolution characterization and experiments. The modeling framework is based on the adaptive capability in Chombo

  16. Chemical evolution of the Galactic bulge as traced by microlensed dwarf and subgiant stars

    OpenAIRE

    Bensby, T.; Johnson, J. A.; Cohen, J.; Feltzing, S.; Udalski, A.; Gould, A.; Huang, W.; Thompson, I.; Simmerer, J.; Adén, D.

    2009-01-01

    Aims. Our aims are twofold. First we aim to evaluate the robustness and accuracy of stellar parameters and detailed elemental abundances that can be derived from high-resolution spectroscopic observations of microlensed dwarf and subgiant stars. We then aim to use microlensed dwarf and subgiant stars to investigate the abundance structure and chemical evolution of the Milky Way Bulge. Contrary to the cool giant stars, with their extremely crowded spectra, the dwarf stars are hotter, their spe...

  17. HIV-specific probabilistic models of protein evolution.

    Directory of Open Access Journals (Sweden)

    David C Nickle

    2007-06-01

    Full Text Available Comparative sequence analyses, including such fundamental bioinformatics techniques as similarity searching, sequence alignment and phylogenetic inference, have become a mainstay for researchers studying type 1 Human Immunodeficiency Virus (HIV-1 genome structure and evolution. Implicit in comparative analyses is an underlying model of evolution, and the chosen model can significantly affect the results. In general, evolutionary models describe the probabilities of replacing one amino acid character with another over a period of time. Most widely used evolutionary models for protein sequences have been derived from curated alignments of hundreds of proteins, usually based on mammalian genomes. It is unclear to what extent these empirical models are generalizable to a very different organism, such as HIV-1-the most extensively sequenced organism in existence. We developed a maximum likelihood model fitting procedure to a collection of HIV-1 alignments sampled from different viral genes, and inferred two empirical substitution models, suitable for describing between-and within-host evolution. Our procedure pools the information from multiple sequence alignments, and provided software implementation can be run efficiently in parallel on a computer cluster. We describe how the inferred substitution models can be used to generate scoring matrices suitable for alignment and similarity searches. Our models had a consistently superior fit relative to the best existing models and to parameter-rich data-driven models when benchmarked on independent HIV-1 alignments, demonstrating evolutionary biases in amino-acid substitution that are unique to HIV, and that are not captured by the existing models. The scoring matrices derived from the models showed a marked difference from common amino-acid scoring matrices. The use of an appropriate evolutionary model recovered a known viral transmission history, whereas a poorly chosen model introduced phylogenetic

  18. Learning and evolution in games and oligopoly models

    NARCIS (Netherlands)

    Possajennikov, A.

    2000-01-01

    Dynamic models of adjustment, as well as static models of equilibrium, are important to understand economic reality. This thesis considers such dynamic models applied to economic games. The models can broadly be divided into two categories: learning and evolution. This thesis analyzes reinforcement

  19. Two modelling approaches to water-quality simulation in a flooded iron-ore mine (Saizerais, Lorraine, France): a semi-distributed chemical reactor model and a physically based distributed reactive transport pipe network model.

    Science.gov (United States)

    Hamm, V; Collon-Drouaillet, P; Fabriol, R

    2008-02-19

    The flooding of abandoned mines in the Lorraine Iron Basin (LIB) over the past 25 years has degraded the quality of the groundwater tapped for drinking water. High concentrations of dissolved sulphate have made the water unsuitable for human consumption. This problematic issue has led to the development of numerical tools to support water-resource management in mining contexts. Here we examine two modelling approaches using different numerical tools that we tested on the Saizerais flooded iron-ore mine (Lorraine, France). A first approach considers the Saizerais Mine as a network of two chemical reactors (NCR). The second approach is based on a physically distributed pipe network model (PNM) built with EPANET 2 software. This approach considers the mine as a network of pipes defined by their geometric and chemical parameters. Each reactor in the NCR model includes a detailed chemical model built to simulate quality evolution in the flooded mine water. However, in order to obtain a robust PNM, we simplified the detailed chemical model into a specific sulphate dissolution-precipitation model that is included as sulphate source/sink in both a NCR model and a pipe network model. Both the NCR model and the PNM, based on different numerical techniques, give good post-calibration agreement between the simulated and measured sulphate concentrations in the drinking-water well and overflow drift. The NCR model incorporating the detailed chemical model is useful when a detailed chemical behaviour at the overflow is needed. The PNM incorporating the simplified sulphate dissolution-precipitation model provides better information of the physics controlling the effect of flow and low flow zones, and the time of solid sulphate removal whereas the NCR model will underestimate clean-up time due to the complete mixing assumption. In conclusion, the detailed NCR model will give a first assessment of chemical processes at overflow, and in a second time, the PNM model will provide more

  20. On the Evolution of Helium in Blue Compact Galaxies

    International Nuclear Information System (INIS)

    Fields, B.D.; Olive, K.A.

    1998-01-01

    We discuss the chemical evolution of dwarf irregular and blue compact galaxies in light of recent data, new stellar yields, and chemical evolution models. We examine the abundance data for evidence of H ii region self-enrichment effects, which would lead to correlations in the scatter of helium, nitrogen, and oxygen abundances around their mean trends. The observed helium abundance trends show no such correlations, although the nitrogen-oxygen trend does show strong evidence for real scatter beyond observational error. We construct simple models for the chemical evolution of these galaxies, using the most recent yields of 4 He, C, N, and O in intermediate- and high-mass stars. The effects of galactic outflows, which can arise both from bulk heating and evaporation of the interstellar medium and from the partial escape of enriched supernova ejecta are included. In agreement with other studies, we find that supernova-enriched outflows can roughly reproduce the observed He, C, N, and O trends; however, in models that fit N versus O, the slopes ΔY/ΔO and ΔY/ΔN consistently fall more than 2 σ below the fit to observations. We discuss the role of the models and their uncertainties in the extrapolation of primordial helium from the data. We also explore the model dependence arising from nucleosynthesis uncertainties associated with nitrogen yields in intermediate-mass stars, the fate of 8 endash 11 M circle-dot stars, and massive star winds. copyright copyright 1998. The American Astronomical Society

  1. Chemical Leasing business models and corporate social responsibility.

    Science.gov (United States)

    Moser, Frank; Jakl, Thomas; Joas, Reihard; Dondi, Francesco

    2014-11-01

    Chemical Leasing is a service-oriented business model that shifts the focus from increasing sales volume of chemicals towards a value-added approach. Recent pilot projects have shown the economic benefits of introducing Chemical Leasing business models in a broad range of sectors. A decade after its introduction, the promotion of Chemical Leasing is still predominantly done by the public sector and international organizations. We show in this paper that awareness-raising activities to disseminate information on this innovative business model mainly focus on the economic benefits. We argue that selling Chemical Leasing business models solely on the grounds of economic and ecological considerations falls short of branding it as a corporate social responsibility initiative, which, for this paper, is defined as a stakeholder-oriented concept that extends beyond the organization's boundaries and is driven by an ethical understanding of the organization's responsibility for the impact of its business activities. For the analysis of Chemical Leasing business models, we introduce two case studies from the water purification and metal degreasing fields, focusing on employees and local communities as two specific stakeholder groups of the company introducing Chemical Leasing. The paper seeks to demonstrate that Chemical Leasing business models can be branded as a corporate social responsibility initiative by outlining the vast potential of Chemical Leasing to improve occupational health and safety and to strengthen the ability of companies to protect the environment from the adverse effects of the chemicals they apply.

  2. The relationship between structural evolution and electrical percolation of the initial stages of tungsten chemical vapor deposition on polycrystalline TiN

    International Nuclear Information System (INIS)

    Rozenblat, A.; Haimson, S.; Shacham-Diamand, Y.; Horvitz, D.

    2012-01-01

    This paper presents experimental results and a geometric model of the evolution of sheet resistance and surface morphology during the transition from nucleation to percolation of tungsten chemical vapor deposition over ultrathin polycrystalline titanium nitride (TiN). We observed two mechanisms of reduction in sheet resistance. At deposition temperatures higher than 310 deg. C, percolation effect is formed at ∼35% of surface coverage, θ, and characterized with a sharp drop in resistance. At temperature below 310 deg. C, a reduction in resistance occurs in two steps. The first step occurs when θ = 35% and the second step at θ = 85%. We suggest a geometric model in which the electrical percolation pass is modulated by the thickness threshold of the islands at the instant of collision.

  3. Modeling on Fe-Cr microstructure: evolution with Cr content

    International Nuclear Information System (INIS)

    Diaz Arroyo, D.; Perlado, J.M.; Hernandez-Mayoral, M.; Caturla, M.J.; Victoria, M.

    2007-01-01

    Full text of publication follows: The minimum energy configuration of interstitials in the Fe-Cr system, which is the base for the low activation steels being developed in the European fusion reactor materials community, is determined by magnetism. Magnetism plays also a role in the atomic configurations found with increasing Cr content. Results will be presented from a program in which the microstructure evolution produced after heavy ion irradiation in the range from room temperature to 80 K is studied as a function of the Cr content in alloys produced under well controlled conditions, i.e. from high purity elements and with adequate heat treatment. It is expected that these measurements will serve as matrix for model validation. The first step in such modeling sequence is being performed by modeling the evolution of displacement cascades in Fe using the Dudarev -Derlet and Mendeleev potentials for Fe and the Caro potential for Fe-Cr. It is of particular interest to study the evolution of high-energy cascades, where an attempt will be made to clarify the role of the evolution of sub-cascades. Kinetic Monte Carlo (kMC) techniques will be used then to simulate the defect evolution. A new parallel kMC code is being implemented for this purpose. (authors)

  4. Simulating Chemical Kinetics Without Differential Equations: A Quantitative Theory Based on Chemical Pathways.

    Science.gov (United States)

    Bai, Shirong; Skodje, Rex T

    2017-08-17

    A new approach is presented for simulating the time-evolution of chemically reactive systems. This method provides an alternative to conventional modeling of mass-action kinetics that involves solving differential equations for the species concentrations. The method presented here avoids the need to solve the rate equations by switching to a representation based on chemical pathways. In the Sum Over Histories Representation (or SOHR) method, any time-dependent kinetic observable, such as concentration, is written as a linear combination of probabilities for chemical pathways leading to a desired outcome. In this work, an iterative method is introduced that allows the time-dependent pathway probabilities to be generated from a knowledge of the elementary rate coefficients, thus avoiding the pitfalls involved in solving the differential equations of kinetics. The method is successfully applied to the model Lotka-Volterra system and to a realistic H 2 combustion model.

  5. Stellar dynamics and galactic evolution

    International Nuclear Information System (INIS)

    Gilmore, G.; Kuijken, K.; Wyse, R.F.G.

    1989-01-01

    Solar neighbourhood observations have the unique capability of providing detailed study of the consequences of the early evolution of the Galaxy. Important examples of this capability include determination of the distribution of luminous and unseen mass in the Galaxy, and deduction of the rate of star formation and chemical evolution in the proto-Galaxy. We describe a new method to determine the distribution of mass in the Galactic disk. We reinvestigate determinations of the local volume mass density (the Oort limit) and show there to be serious internal inconsistencies in the available data. The most likely value for the local volume mass density, based on old stars and with kinematic models consistent with the age structure of the local disk is ∼ 0.1 solar mass pc -3 , though this value is still poorly determined. Thus, there is no significant evidence for any missing mass associated with the Galactic disk. We also reinvestigate observational data on the chemical abundances and kinematics of old stars in the Galaxy. The (Intermediate Population II) thick disk stars are most likely as old as the globular clusters, and kinematically distinct from the old disk. This favours models of thick disk origin involving a discrete disruptive event, such as the accretion of a satellite of the Galaxy early in the evolution of the Galactic disk. (author)

  6. Ultrafaint dwarfs—star formation and chemical evolution in the smallest galaxies

    Energy Technology Data Exchange (ETDEWEB)

    Webster, David; Bland-Hawthorn, Joss [Sydney Institute for Astronomy, School of Physics, University of Sydney, NSW 2006 (Australia); Sutherland, Ralph, E-mail: d.webster@physics.usyd.edu.au [Research School of Astronomy and Astrophysics, Australian National University, Cotter Road, Weston, ACT 2611 (Australia)

    2014-11-20

    In earlier work, we showed that a dark matter halo with a virial mass of 10{sup 7} M {sub ☉} can retain a major part of its baryons in the face of the pre-ionization phase and supernova (SN) explosion from a 25 M {sub ☉} star. Here, we expand on the results of that work, investigating the star formation and chemical evolution of the system beyond the first SN. In a galaxy with a mass M {sub vir} = 10{sup 7} M {sub ☉}, sufficient gas is retained by the potential for a second period of star formation to occur. The impact of a central explosion is found to be much stronger than that of an off-center explosion both in blowing out the gas and in enriching it, as in the off-center case most of the SN energy and metals escape into the intergalactic medium. We model the star formation and metallicity, given the assumption that stars form for 100, 200, 400, and 600 Myr, and discuss the results in the context of recent observations of very low-mass galaxies. We show that we can account for most features of the observed relationship between [α/Fe] and [Fe/H] in ultra-faint dwarf galaxies with the assumption that the systems formed at a low mass, rather than being remnants of much larger systems.

  7. Chemical equilibrium models of interstellar gas clouds

    International Nuclear Information System (INIS)

    Freeman, A.

    1982-10-01

    This thesis contains work which helps towards our understanding of the chemical processes and astrophysical conditions in interstellar clouds, across the whole range of cloud types. The object of the exercise is to construct a mathematical model representing a large system of two-body chemical reactions in order to deduce astrophysical parameters and predict molecular abundances and chemical pathways. Comparison with observations shows that this type of model is valid but also indicates that our knowledge of some chemical reactions is incomplete. (author)

  8. A model for evolution and extinction

    OpenAIRE

    Roberts, Bruce W.; Newman, M. E. J.

    1995-01-01

    We present a model for evolution and extinction in large ecosystems. The model incorporates the effects of interactions between species and the influences of abiotic environmental factors. We study the properties of the model by approximate analytic solution and also by numerical simulation, and use it to make predictions about the distribution of extinctions and species lifetimes that we would expect to see in real ecosystems. It should be possible to test these predictions against the fossi...

  9. The chemical evolution of a travertine-depositing stream: Geochemical processes and mass transfer reactions

    Science.gov (United States)

    Lorah, Michelle M.; Herman, Janet S.

    1988-01-01

    This field study focuses on quantitatively defining the chemical changes occurring in Falling Spring Creek, a travertine-depositing stream located in Alleghany County, Virginia. The processes of CO2outgassing and calcite precipitation or dissolution control the chemical evolution of the stream. The observed chemical composition of the water was used with the computerized geochemical model WATEQF to calculate aqueous speciation, saturation indices, and CO2 partial pressure values. Mass balance calculations were performed to obtain mass transfers of CO2 and calcite. Reaction times, estimated from stream discharge, were used with the mass transfer results to calculate rates of CO2, outgassing and calcite precipitation between consecutive sampling points. The stream, which is fed by a carbonate spring, is supersaturated with respect to CO2 along the entire 5.2-km flow path. Outgassing of CO2 drives the solution to high degrees of supersaturation with respect to calcite. Metabolic uptake of CO2 by photosynthetic plants is insignificant, because the high supply rate of dissolved carbon dioxide and the extreme agitation of the stream at waterfalls and rapids causes a much greater amount of inorganic CO2 outgassing to occur. Calcite precipitation is kinetically inhibited until near the crest of a 20-m vertical waterfall. Calcite precipitation rates then reach a maximum at the waterfall where greater water turbulence allows the most rapid escape of CO2. Physical evidence for calcite precipitation exists in the travertine deposits which are first observed immediately above the waterfall and extend for at least 1.0 km below the falls. Net calcite precipitation occurs at all times of the year but is greatest during low-flow conditions in the summer and early fall.

  10. Technical note 5. SR-Site Independent Modelling of Engineered Barrier Evolution and Coupled THMC. Contribution to the Initial Review Phase

    International Nuclear Information System (INIS)

    Benbow, Steven; Metcalfe, Richard; Watson, Claire; Bond, Alex

    2012-06-01

    This review has focussed mainly on the modelling of the Engineered Barrier System (EBS) evolution, which includes coupled thermal, hydraulic, mechanical and chemical (THMC) processes. Additionally, the role of the EBS in the wider safety case was reviewed, including its treatment in scenarios and its representation in conceptual models since this provided the motivation for the modelling work that was undertaken by SKB. The scope of the work described here was to: 1. Review relevant documents concerning SKB's modelling; and 2. Check one particular modelling area that was judged to be important, based on this review, with a limited set of independent modelling/calculations. The review covers the early resaturation and swelling / homogenisation of the buffer; the longer-term chemical evolution of the buffer and backfill, corrosion of the copper canister and the chemical and hydrogeological boundary conditions provided by the surrounding host rock. The reviewers consider that SKB's modelling of engineered barrier performance generally supports their conclusion that the barriers will perform as required. However, there remain issues that are not addressed and uncertainties that are not explored adequately by SKB's modelling. The thermo-hydro-mechanical modelling of buffer resaturation that is performed by SKB is based on demonstrating a fit to measurements from the in-situ Canister Retrieval Test (CRT) experiment. The modelling reproduces some of the experimental observations very well, but some key experimental measurements are not considered. In particular, investigation of the fit to the measured rates of water inflow, which are a critical factor controlling the rate at which the buffer will resaturate, is not given, Furthermore, the water supply boundary conditions imposed on the CRT are not considered to be representative of those that might be expected in repository conditions. From the information that it is presented it is therefore not possible to be confident

  11. Morphological Evolution of Vertically Standing Molybdenum Disulfide Nanosheets by Chemical Vapor Deposition.

    Science.gov (United States)

    Zhang, Song; Liu, Jiajia; Ruiz, Karla Hernandez; Tu, Rong; Yang, Meijun; Li, Qizhong; Shi, Ji; Li, Haiwen; Zhang, Lianmeng; Goto, Takashi

    2018-04-20

    In this study, we demonstrated the chemical vapor deposition (CVD) of vertically standing molybdenum disulfide (MoS₂) nanosheets, with an unconventional combination of molybdenum hexacarbonyl (Mo(CO)₆) and 1,2-ethanedithiol (C₂H₆S₂) as the novel kind of Mo and S precursors respectively. The effect of the distance between the precursor’s outlet and substrates (denoted as d ) on the growth characteristics of MoS₂, including surface morphology and nanosheet structure, was investigated. Meanwhile, the relationship between the structure characteristics of MoS₂ nanosheets and their catalytic performance for hydrogen evolution reaction (HER) was elucidated. The formation of vertically standing nanosheets was analyzed and verified by means of an extrusion growth model. The crystallinity, average length, and average depth between peak and valley ( R z) of MoS₂ nanosheets differed depending on the spatial location of the substrate. Good crystalized MoS₂ nanosheets grown at d = 5.5 cm with the largest average length of 440 nm, and the highest R z of 162 nm contributed to a better HER performance, with a respective Tafel slope and exchange current density of 138.9 mV/decade, and 22.6 μA/cm² for raw data (127.8 mV/decade and 19.3 μA/cm² for iR-corrected data).

  12. Polyamorphic Transformations in Fe-Ni-C Liquids: Implications for Chemical Evolution of Terrestrial Planets: Fe-Ni-C liquid structural change

    Energy Technology Data Exchange (ETDEWEB)

    Lai, Xiaojing [Department of Geology and Geophysics, University of Hawai‘i at Mānoa, Honolulu HI USA; Hawaii Institute of Geophysics and Planetology, University of Hawai‘i at Mānoa, Honolulu HI USA; Chen, Bin [Hawaii Institute of Geophysics and Planetology, University of Hawai‘i at Mānoa, Honolulu HI USA; Wang, Jianwei [Department of Geology and Geophysics, Center for Computation and Technology, Louisiana State University, Baton Rouge LA USA; Kono, Yoshio [HPCAT, Geophysical Laboratory, Carnegie Institution of Washington, Argonne IL USA; Zhu, Feng [Department of Earth and Environmental Sciences, University of Michigan, Ann Arbor MI USA

    2017-12-01

    During the formation of the Earth's core, the segregation of metallic liquids from silicate mantle should have left behind evident geochemical imprints on both the mantle and the core. Some distinctive geochemical signatures of the mantle-derived rocks likely own their origin to the metal-silicate differentiation of the primitive Earth, setting our planet apart from undifferentiated meteorites as well as terrestrial planets or moons isotopically and compositionally. Understanding the chemical evolution of terrestrial planetary bodies requires knowledge on properties of both liquid iron alloys and silicates equilibrating under physicochemical conditions pertinent to the deep magma ocean. Here we report experimental and computational results on the pressure-induced structural evolution of iron-nickel liquids alloyed with carbon. Our X-ray diffraction experiments up to 7.3 gigapascals (GPa) demonstrate that Fe-Ni (Fe90Ni10) liquids alloyed with 3 and 5 wt % carbon undergo a polyamorphic liquid structure transition at approximately 5 GPa. Corroborating the experimental observations, our first-principles molecular dynamic calculations reveal that the structural transitions result from the marked prevalence of three-atom face-sharing polyhedral connections in the liquids at >5 GPa. The structure and polyamorphic transitions of liquid iron-nickel-carbon alloys govern their physical and chemical properties and may thus cast fresh light on the chemical evolution of terrestrial planets and moons.

  13. Effects of rotation on the evolution of primordial stars

    Science.gov (United States)

    Ekström, S.; Meynet, G.; Chiappini, C.; Hirschi, R.; Maeder, A.

    2008-10-01

    Context: Although still beyond our observational abilities, Population III stars are interesting objects from many perspectives. They are responsible for the re-ionisation of the inter-galactic medium. They also left their chemical imprint in the early Universe, which can be deciphered in the most metal-poor stars in the halo of our Galaxy. Aims: Rotation has been shown to play a determinant role at very low metallicity, bringing heavy mass loss where almost none was expected. Is this still true when the metallicity strictly equals zero? The aim of our study is to answer this question, and to determine how rotation changes the evolution and the chemical signature of the primordial stars. Methods: We have calculated seven differentially-rotating stellar models at zero metallicity, with masses between 9 and 200 M⊙. For each mass, we also calculated a corresponding model without rotation. The evolution is followed up to the pre-supernova stage. Results: We find that Z=0 models rotate with an internal profile Ω(r) close to local angular momentum conservation, because of a very weak core-envelope coupling. Rotational mixing drives an H-shell boost due to a sudden onset of the CNO cycle in the shell. This boost leads to a high 14N production, which can be as much as 106 times higher than the production of the non-rotating models. Generally, the rotating models produce much more metal than their non-rotating counterparts. The mass loss is very low, even for the models that reach critical velocity during the main sequence. It may however have an impact on the chemical enrichment of the Universe, because some of the stars are supposed to collapse directly into black holes. They would contribute to the enrichment only through their winds. While in that case non-rotating stars would not contribute at all, rotating stars may leave an imprint on their surrounding. Due to the low mass loss and the weak coupling, the core retains a high angular momentum at the end of the

  14. Optimality models in the age of experimental evolution and genomics.

    Science.gov (United States)

    Bull, J J; Wang, I-N

    2010-09-01

    Optimality models have been used to predict evolution of many properties of organisms. They typically neglect genetic details, whether by necessity or design. This omission is a common source of criticism, and although this limitation of optimality is widely acknowledged, it has mostly been defended rather than evaluated for its impact. Experimental adaptation of model organisms provides a new arena for testing optimality models and for simultaneously integrating genetics. First, an experimental context with a well-researched organism allows dissection of the evolutionary process to identify causes of model failure--whether the model is wrong about genetics or selection. Second, optimality models provide a meaningful context for the process and mechanics of evolution, and thus may be used to elicit realistic genetic bases of adaptation--an especially useful augmentation to well-researched genetic systems. A few studies of microbes have begun to pioneer this new direction. Incompatibility between the assumed and actual genetics has been demonstrated to be the cause of model failure in some cases. More interestingly, evolution at the phenotypic level has sometimes matched prediction even though the adaptive mutations defy mechanisms established by decades of classic genetic studies. Integration of experimental evolutionary tests with genetics heralds a new wave for optimality models and their extensions that does not merely emphasize the forces driving evolution.

  15. Modeling of reactive chemical transport of leachates from a utility fly-ash disposal site

    International Nuclear Information System (INIS)

    Apps, J.A.; Zhu, M.; Kitanidis, P.K.; Freyberg, D.L.; Ronan, A.D.; Itakagi, S.

    1991-04-01

    Fly ash from fossil-fuel power plants is commonly slurried and pumped to disposal sites. The utility industry is interested in finding out whether any hazardous constituents might leach from the accumulated fly ash and contaminate ground and surface waters. To evaluate the significance of this problem, a representative site was selected for modeling. FASTCHEM, a computer code developed for the Electric Power Research Institute, was utilized for the simulation of the transport and fate of the fly-ash leachate. The chemical evolution of the leachate was modeled as it migrated along streamtubes defined by the flow model. The modeling predicts that most of the leachate seeps through the dam confining the ash pond. With the exception of ferrous, manganous, sulfate and small amounts of nickel ions, all other dissolved constituents are predicted to discharge at environmentally acceptable concentrations

  16. A microscopic model of rate and state friction evolution

    Science.gov (United States)

    Li, Tianyi; Rubin, Allan M.

    2017-08-01

    Whether rate- and state-dependent friction evolution is primarily slip dependent or time dependent is not well resolved. Although slide-hold-slide experiments are traditionally interpreted as supporting the aging law, implying time-dependent evolution, recent studies show that this evidence is equivocal. In contrast, the slip law yields extremely good fits to velocity step experiments, although a clear physical picture for slip-dependent friction evolution is lacking. We propose a new microscopic model for rate and state friction evolution in which each asperity has a heterogeneous strength, with individual portions recording the velocity at which they became part of the contact. Assuming an exponential distribution of asperity sizes on the surface, the model produces results essentially similar to the slip law, yielding very good fits to velocity step experiments but not improving much the fits to slide-hold-slide experiments. A numerical kernel for the model is developed, and an analytical expression is obtained for perfect velocity steps, which differs from the slip law expression by a slow-decaying factor. By changing the quantity that determines the intrinsic strength, we use the same model structure to investigate aging-law-like time-dependent evolution. Assuming strength to increase logarithmically with contact age, for two different definitions of age we obtain results for velocity step increases significantly different from the aging law. Interestingly, a solution very close to the aging law is obtained if we apply a third definition of age that we consider to be nonphysical. This suggests that under the current aging law, the state variable is not synonymous with contact age.

  17. Time evolution studies of laser induced chemical changes in InAs nanowire using Raman spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Pal, Suparna; Aggarwal, R.; Kumari Gupta, Vandna; Ingale, Alka [Laser Physics Application Section, Raja Ramanna Centre for Advanced Technology, Indore 452013, MP (India)

    2014-07-07

    We report the study of time evolution of chemical changes on the surface of an InAs nanowire (NW) on laser irradiation in different power density regime, using Raman spectroscopy for a time span of 8–16 min. Mixture of metastable oxides like InAsO{sub 4,} As{sub 2}O{sub 3} are formed upon oxidation, which are reflected as sharp Raman peaks at ∼240–254 and 180–200 cm{sup −1}. Evidence of removal of arsenic layer by layer is also observed at higher power density. Position controlled laser induced chemical modification on a nanometer scale, without changing the core of the NW, can be useful for NW based device fabrication.

  18. From Chemical Forces to Chemical Rates: A Historical/Philosophical Foundation for the Teaching of Chemical Equilibrium

    Science.gov (United States)

    Quilez, Juan

    2009-01-01

    With this paper, our main aim is to contribute to the realisation of the chemical reactivity concept, tracing the historical evolution of the concept of chemical affinity that eventually supported the concept of chemical equilibrium. We will concentrate on searching for the theoretical grounds of three key chemical equilibrium ideas: "incomplete…

  19. Computational modeling of chemical reactions and interstitial growth and remodeling involving charged solutes and solid-bound molecules.

    Science.gov (United States)

    Ateshian, Gerard A; Nims, Robert J; Maas, Steve; Weiss, Jeffrey A

    2014-10-01

    Mechanobiological processes are rooted in mechanics and chemistry, and such processes may be modeled in a framework that couples their governing equations starting from fundamental principles. In many biological applications, the reactants and products of chemical reactions may be electrically charged, and these charge effects may produce driving forces and constraints that significantly influence outcomes. In this study, a novel formulation and computational implementation are presented for modeling chemical reactions in biological tissues that involve charged solutes and solid-bound molecules within a deformable porous hydrated solid matrix, coupling mechanics with chemistry while accounting for electric charges. The deposition or removal of solid-bound molecules contributes to the growth and remodeling of the solid matrix; in particular, volumetric growth may be driven by Donnan osmotic swelling, resulting from charged molecular species fixed to the solid matrix. This formulation incorporates the state of strain as a state variable in the production rate of chemical reactions, explicitly tying chemistry with mechanics for the purpose of modeling mechanobiology. To achieve these objectives, this treatment identifies the specific theoretical and computational challenges faced in modeling complex systems of interacting neutral and charged constituents while accommodating any number of simultaneous reactions where reactants and products may be modeled explicitly or implicitly. Several finite element verification problems are shown to agree with closed-form analytical solutions. An illustrative tissue engineering analysis demonstrates tissue growth and swelling resulting from the deposition of chondroitin sulfate, a charged solid-bound molecular species. This implementation is released in the open-source program FEBio ( www.febio.org ). The availability of this framework may be particularly beneficial to optimizing tissue engineering culture systems by examining the

  20. Coupling between solute transport and chemical reactions models

    International Nuclear Information System (INIS)

    Samper, J.; Ajora, C.

    1993-01-01

    During subsurface transport, reactive solutes are subject to a variety of hydrodynamic and chemical processes. The major hydrodynamic processes include advection and convection, dispersion and diffusion. The key chemical processes are complexation including hydrolysis and acid-base reactions, dissolution-precipitation, reduction-oxidation, adsorption and ion exchange. The combined effects of all these processes on solute transport must satisfy the principle of conservation of mass. The statement of conservation of mass for N mobile species leads to N partial differential equations. Traditional solute transport models often incorporate the effects of hydrodynamic processes rigorously but oversimplify chemical interactions among aqueous species. Sophisticated chemical equilibrium models, on the other hand, incorporate a variety of chemical processes but generally assume no-flow systems. In the past decade, coupled models accounting for complex hydrological and chemical processes, with varying degrees of sophistication, have been developed. The existing models of reactive transport employ two basic sets of equations. The transport of solutes is described by a set of partial differential equations, and the chemical processes, under the assumption of equilibrium, are described by a set of nonlinear algebraic equations. An important consideration in any approach is the choice of primary dependent variables. Most existing models cannot account for the complete set of chemical processes, cannot be easily extended to include mixed chemical equilibria and kinetics, and cannot handle practical two and three dimensional problems. The difficulties arise mainly from improper selection of the primary variables in the transport equations. (Author) 38 refs

  1. Chemical and kinetic equilibrations via radiative parton transport

    International Nuclear Information System (INIS)

    Zhang Bin; Wortman, Warner A

    2011-01-01

    A hot and dense partonic system can be produced in the early stage of a relativistic heavy ion collision. How it equilibrates is important for the extraction of Quark-Gluon Plasma properties. We study the chemical and kinetic equilibrations of the Quark-Gluon Plasma using a radiative transport model. Thermal and Color-Glass-Condensate motivated initial conditions are used. We observe that screened parton interactions always lead to partial pressure isotropization. Different initial pressure anisotropies result in the same asymptotic evolution. Comparison of evolutions with and without radiative processes shows that chemical equilibration interacts with kinetic equilibration and radiative processes can contribute significantly to pressure isotropization.

  2. The fast debris evolution model

    Science.gov (United States)

    Lewis, H. G.; Swinerd, G. G.; Newland, R. J.; Saunders, A.

    2009-09-01

    The 'particles-in-a-box' (PIB) model introduced by Talent [Talent, D.L. Analytic model for orbital debris environmental management. J. Spacecraft Rocket, 29 (4), 508-513, 1992.] removed the need for computer-intensive Monte Carlo simulation to predict the gross characteristics of an evolving debris environment. The PIB model was described using a differential equation that allows the stability of the low Earth orbit (LEO) environment to be tested by a straightforward analysis of the equation's coefficients. As part of an ongoing research effort to investigate more efficient approaches to evolutionary modelling and to develop a suite of educational tools, a new PIB model has been developed. The model, entitled Fast Debris Evolution (FADE), employs a first-order differential equation to describe the rate at which new objects ⩾10 cm are added and removed from the environment. Whilst Talent [Talent, D.L. Analytic model for orbital debris environmental management. J. Spacecraft Rocket, 29 (4), 508-513, 1992.] based the collision theory for the PIB approach on collisions between gas particles and adopted specific values for the parameters of the model from a number of references, the form and coefficients of the FADE model equations can be inferred from the outputs of future projections produced by high-fidelity models, such as the DAMAGE model. The FADE model has been implemented as a client-side, web-based service using JavaScript embedded within a HTML document. Due to the simple nature of the algorithm, FADE can deliver the results of future projections immediately in a graphical format, with complete user-control over key simulation parameters. Historical and future projections for the ⩾10 cm LEO debris environment under a variety of different scenarios are possible, including business as usual, no future launches, post-mission disposal and remediation. A selection of results is presented with comparisons with predictions made using the DAMAGE environment model

  3. The role of neutron star mergers in the chemical evolution of the Galactic halo

    Science.gov (United States)

    Cescutti, G.; Romano, D.; Matteucci, F.; Chiappini, C.; Hirschi, R.

    2015-05-01

    Context. The dominant astrophysical production site of the r-process elements has not yet been unambiguously identified. The suggested main r-process sites are core-collapse supernovae and merging neutron stars. Aims: We explore the problem of the production site of Eu. We also use the information present in the observed spread in the Eu abundances in the early Galaxy, and not only its average trend. Moreover, we extend our investigations to other heavy elements (Ba, Sr, Rb, Zr) to provide additional constraints on our results. Methods: We adopt a stochastic chemical evolution model that takes inhomogeneous mixing into account. The adopted yields of Eu from merging neutron stars and from core-collapse supernovae are those that are able to explain the average [Eu/Fe]-[Fe/H] trend observed for solar neighbourhood stars, the solar abundance of Eu, and the present-day abundance gradient of Eu along the Galactic disc in the framework of a well-tested homogeneous model for the chemical evolution of the Milky Way. Rb, Sr, Zr, and Ba are produced by both the s- and r-processes. The r-process yields were obtained by scaling the Eu yields described above according to the abundance ratios observed in r-process rich stars. The s-process contribution by spinstars is the same as in our previous papers. Results: Neutron star binaries that merge in less than 10 Myr or neutron star mergers combined with a source of r-process generated by massive stars can explain the spread of [Eu/Fe] in the Galactic halo. The combination of r-process production by neutron star mergers and s-process production by spinstars is able to reproduce the available observational data for Sr, Zr, and Ba. We also show the first predictions for Rb in the Galactic halo. Conclusions: We confirm previous results that either neutron star mergers on a very short timescale or both neutron star mergers and at least a fraction of Type II supernovae have contributed to the synthesis of Eu in the Galaxy. The r

  4. Mathematical modeling a chemical engineer's perspective

    CERN Document Server

    Rutherford, Aris

    1999-01-01

    Mathematical modeling is the art and craft of building a system of equations that is both sufficiently complex to do justice to physical reality and sufficiently simple to give real insight into the situation. Mathematical Modeling: A Chemical Engineer's Perspective provides an elementary introduction to the craft by one of the century's most distinguished practitioners.Though the book is written from a chemical engineering viewpoint, the principles and pitfalls are common to all mathematical modeling of physical systems. Seventeen of the author's frequently cited papers are reprinted to illus

  5. Coupled Thermo-Hydro-Mechanical-Chemical Modeling of Water Leak-Off Process during Hydraulic Fracturing in Shale Gas Reservoirs

    Directory of Open Access Journals (Sweden)

    Fei Wang

    2017-11-01

    Full Text Available The water leak-off during hydraulic fracturing in shale gas reservoirs is a complicated transport behavior involving thermal (T, hydrodynamic (H, mechanical (M and chemical (C processes. Although many leak-off models have been published, none of the models fully coupled the transient fluid flow modeling with heat transfer, chemical-potential equilibrium and natural-fracture dilation phenomena. In this paper, a coupled thermo-hydro-mechanical-chemical (THMC model based on non-equilibrium thermodynamics, hydrodynamics, thermo-poroelastic rock mechanics, and non-isothermal chemical-potential equations is presented to simulate the water leak-off process in shale gas reservoirs. The THMC model takes into account a triple-porosity medium, which includes hydraulic fractures, natural fractures and shale matrix. The leak-off simulation with the THMC model involves all the important processes in this triple-porosity medium, including: (1 water transport driven by hydraulic, capillary, chemical and thermal osmotic convections; (2 gas transport induced by both hydraulic pressure driven convection and adsorption; (3 heat transport driven by thermal convection and conduction; and (4 natural-fracture dilation considered as a thermo-poroelastic rock deformation. The fluid and heat transport, coupled with rock deformation, are described by a set of partial differential equations resulting from the conservation of mass, momentum, and energy. The semi-implicit finite-difference algorithm is proposed to solve these equations. The evolution of pressure, temperature, saturation and salinity profiles of hydraulic fractures, natural fractures and matrix is calculated, revealing the multi-field coupled water leak-off process in shale gas reservoirs. The influences of hydraulic pressure, natural-fracture dilation, chemical osmosis and thermal osmosis on water leak-off are investigated. Results from this study are expected to provide a better understanding of the

  6. CAN GALACTIC CHEMICAL EVOLUTION EXPLAIN THE OXYGEN ISOTOPIC VARIATIONS IN THE SOLAR SYSTEM?

    International Nuclear Information System (INIS)

    Lugaro, Maria; Liffman, Kurt; Ireland, Trevor R.; Maddison, Sarah T.

    2012-01-01

    A number of objects in primitive meteorites have oxygen isotopic compositions that place them on a distinct, mass-independent fractionation line with a slope of one on a three-isotope plot. The most popular model for describing how this fractionation arose assumes that CO self-shielding produced 16 O-rich CO and 16 O-poor H 2 O, where the H 2 O subsequently combined with interstellar dust to form relatively 16 O-poor solids within the solar nebula. Another model for creating the different reservoirs of 16 O-rich gas and 16 O-poor solids suggests that these reservoirs were produced by Galactic chemical evolution (GCE) if the solar system dust component was somewhat younger than the gas component and both components were lying on the line of slope one in the O three-isotope plot. We argue that GCE is not the cause of mass-independent fractionation of the oxygen isotopes in the solar system. The GCE scenario is in contradiction with observations of the 18 O/ 17 O ratios in nearby molecular clouds and young stellar objects. It is very unlikely for GCE to produce a line of slope one when considering the effect of incomplete mixing of stellar ejecta in the interstellar medium. Furthermore, the assumption that the solar system dust was younger than the gas requires unusual timescales or the existence of an important stardust component that is not theoretically expected to occur nor has been identified to date.

  7. Computer modelling as a tool for understanding language evolution

    NARCIS (Netherlands)

    de Boer, Bart; Gontier, N; VanBendegem, JP; Aerts, D

    2006-01-01

    This paper describes the uses of computer models in studying the evolution of language. Language is a complex dynamic system that can be studied at the level of the individual and at the level of the population. Much of the dynamics of language evolution and language change occur because of the

  8. The Gaia-ESO Survey: Separating disk chemical substructures with cluster models. Evidence of a separate evolution in the metal-poor thin disk

    Science.gov (United States)

    Rojas-Arriagada, A.; Recio-Blanco, A.; de Laverny, P.; Schultheis, M.; Guiglion, G.; Mikolaitis, Š.; Kordopatis, G.; Hill, V.; Gilmore, G.; Randich, S.; Alfaro, E. J.; Bensby, T.; Koposov, S. E.; Costado, M. T.; Franciosini, E.; Hourihane, A.; Jofré, P.; Lardo, C.; Lewis, J.; Lind, K.; Magrini, L.; Monaco, L.; Morbidelli, L.; Sacco, G. G.; Worley, C. C.; Zaggia, S.; Chiappini, C.

    2016-02-01

    Context. Recent spectroscopic surveys have begun to explore the Galactic disk system on the basis of large data samples, with spatial distributions sampling regions well outside the solar neighborhood. In this way, they provide valuable information for testing spatial and temporal variations of disk structure kinematics and chemical evolution. Aims: The main purposes of this study are to demonstrate the usefulness of a rigorous mathematical approach to separate substructures of a stellar sample in the abundance-metallicity plane, and provide new evidence with which to characterize the nature of the metal-poor end of the thin disk sequence. Methods: We used a Gaussian mixture model algorithm to separate in the [Mg/Fe] vs. [Fe/H] plane a clean disk star subsample (essentially at RGC -0.25 dex) highlight a change in the slope at solar metallicity. This holds true at different radial regions of the Milky Way. The distribution of Galactocentric radial distances of the metal-poor part of the thin disk ([Fe/H] Cambridge Astronomy Survey Unit (CASU) at the Institute of Astronomy, University of Cambridge, and by the FLAMES/UVES reduction team at INAF/Osservatorio Astrofisico di Arcetri. These data have been obtained from the Gaia-ESO Survey Data Archive, prepared and hosted by the Wide Field Astronomy Unit, Institute for Astronomy, University of Edinburgh, which is funded by the UK Science and Technology Facilities Council.

  9. Molybdenum and technetium cycle in the environment. Physical chemical evolution and mobility in soils and plants

    International Nuclear Information System (INIS)

    Saas, A.; Denardi, J.L.; Colle, C.; Quinault, J.M.

    1980-01-01

    Molybdenum 99 and technetium 99 from liquid discharges of base nuclear installations (reactors, reprocessing plants, UF 6 treatment, etc.) can reach the environment via irrigation waters and atmospheric deposits. The contribution to the soil by irrigation results in a physical-chemical transformation, the results of which, in the case of technetium 99, could be volatilization via microbes. The changes in the physical-chemical forms of technetium in different soils reveals the preponderant effect of the initial amount deposited. The determination of the rate of technetium and molybdenum assimilation shows a certain similarity in behaviour; yet the localization of these isotopes is not the same. The transfer of molybdenum and technetium via the root system is different in its intensity; this is mainly due to different physical-chemical forms. Finally, each isotope has an optimum assimilation threshold and a toxicity threshold. The study of the physical-chemical evolution and the mobility in the soil-plant-water table system of these two isotopes shows a new aspect with respect to certain transfer channels to the human being [fr

  10. Fate modelling of chemical compounds with incomplete data sets

    DEFF Research Database (Denmark)

    Birkved, Morten; Heijungs, Reinout

    2011-01-01

    Impact assessment of chemical compounds in Life Cycle Impact Assessment (LCIA) and Environmental Risk Assessment (ERA) requires a vast amount of data on the properties of the chemical compounds being assessed. These data are used in multi-media fate and exposure models, to calculate risk levels...... in an approximate way. The idea is that not all data needed in a multi-media fate and exposure model are completely independent and equally important, but that there are physical-chemical and biological relationships between sets of chemical properties. A statistical model is constructed to underpin this assumption...... and other indicators. ERA typically addresses one specific chemical, but in an LCIA, the number of chemicals encountered may be quite high, up to hundreds or thousands. This study explores the development of meta-models, which are supposed to reflect the “true”multi-media fate and exposure model...

  11. Approach to chemical equilibrium in thermal models

    International Nuclear Information System (INIS)

    Boal, D.H.

    1984-01-01

    The experimentally measured (μ - , charged particle)/(μ - ,n) and (p,n/p,p') ratios for the emission of energetic nucleons are used to estimate the time evolution of a system of secondary nucleons produced in a direct interaction of a projectile or captured muon. The values of these ratios indicate that chemical equilibrium is not achieved among the secondary nucleons in noncomposite induced reactions, and this restricts the time scale for the emission of energetic nucleons to be about 0.7 x 10 -23 sec. It is shown that the reason why thermal equilibrium can be reached so rapidly for a particular nucleon species is that the sum of the particle spectra produced in multiple direct reactions looks surprisingly thermal. The rate equations used to estimate the reaction times for muon and nucleon induced reactions are then applied to heavy ion collisions, and it is shown that chemical equilibrium can be reached more rapidly, as one would expect

  12. Modeling evolution and immune system by cellular automata

    International Nuclear Information System (INIS)

    Bezzi, M.

    2001-01-01

    In this review the behavior of two different biological systems is investigated using cellular automata. Starting from this spatially extended approach it is also tried, in some cases, to reduce the complexity of the system introducing mean-field approximation, and solving (or trying to solve) these simplified systems. It is discussed the biological meaning of the results, the comparison with experimental data (if available) and the different features between spatially extended and mean-field versions. The biological systems considered in this review are the following: Darwinian evolution in simple ecosystems and immune system response. In the first section the main features of molecular evolution are introduced, giving a short survey of genetics for physicists and discussing some models for prebiotic systems and simple ecosystems. It is also introduced a cellular automaton model for studying a set of evolving individuals in a general fitness landscape, considering also the effects of co-evolution. In particular the process of species formation (speciation) is described in sect. 5. The second part deals with immune system modeling. The biological features of immune response are discussed, as well as it is introduced the concept of shape space and of idiotypic network. More detailed reviews which deal with immune system models (mainly focused on idiotypic network models) can be found. Other themes here discussed: the applications of CA to immune system modeling, two complex cellular automata for humoral and cellular immune response. Finally, it is discussed the biological data and the general conclusions are drawn in the last section

  13. ENRICHMENT OF r-PROCESS ELEMENTS IN DWARF SPHEROIDAL GALAXIES IN CHEMO-DYNAMICAL EVOLUTION MODEL

    Energy Technology Data Exchange (ETDEWEB)

    Hirai, Yutaka; Kajino, Toshitaka [Department of Astronomy, Graduate School of Science, the University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan); Ishimaru, Yuhri [Department of Material Science,International Christian University, 3-10-2 Osawa, Mitaka, Tokyo 181-8585 (Japan); Saitoh, Takayuki R. [Earth-Life Science Institute, Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, Tokyo 152-8551 (Japan); Fujii, Michiko S.; Hidaka, Jun, E-mail: yutaka.hirai@nao.ac.jp [Division of Theoretical Astronomy, National Astronomical Observatory of Japan, 2-21-1 Osawa Mitaka, Tokyo 181-8588 (Japan)

    2015-11-20

    The rapid neutron-capture process (r-process) is a major process for the synthesis of elements heavier than iron-peak elements, but the astrophysical site(s) of the r-process has not yet been identified. Neutron star mergers (NSMs) are suggested to be a major r-process site according to nucleosynthesis studies. Previous chemical evolution studies, however, required unlikely short merger times of NSMs to reproduce the observed large star-to-star scatters in the abundance ratios of r-process elements to iron: the [Eu/Fe] of extremely metal-poor stars in the Milky Way (MW) halo. This problem can be solved by considering chemical evolution in dwarf spheroidal galaxies (dSphs), which would be building blocks of the MW and have lower star formation efficiencies than the MW halo. We demonstrate the enrichment of r-process elements in dSphs by NSMs using an N-body/smoothed particle hydrodynamics code. Our high-resolution model reproduces the observed [Eu/Fe] due to NSMs with a merger time of 100 Myr when the effect of metal mixing is taken into account. This is because metallicity is not correlated with time ∼300 Myr from the start of the simulation due to the low star formation efficiency in dSphs. We also confirm that this model is consistent with observed properties of dSphs such as radial profiles and metallicity distribution. The merger time and the Galactic rate of NSMs are suggested to be ≲300 Myr and ∼10{sup −4} year{sup −1}, respectively, which are consistent with the values suggested by population synthesis and nucleosynthesis studies. This study supports the argument that NSMs are the major astrophysical site of the r-process.

  14. Atmospheric reaction systems as null-models to identify structural traces of evolution in metabolism.

    Directory of Open Access Journals (Sweden)

    Petter Holme

    Full Text Available The metabolism is the motor behind the biological complexity of an organism. One problem of characterizing its large-scale structure is that it is hard to know what to compare it to. All chemical reaction systems are shaped by the same physics that gives molecules their stability and affinity to react. These fundamental factors cannot be captured by standard null-models based on randomization. The unique property of organismal metabolism is that it is controlled, to some extent, by an enzymatic machinery that is subject to evolution. In this paper, we explore the possibility that reaction systems of planetary atmospheres can serve as a null-model against which we can define metabolic structure and trace the influence of evolution. We find that the two types of data can be distinguished by their respective degree distributions. This is especially clear when looking at the degree distribution of the reaction network (of reaction connected to each other if they involve the same molecular species. For the Earth's atmospheric network and the human metabolic network, we look into more detail for an underlying explanation of this deviation. However, we cannot pinpoint a single cause of the difference, rather there are several concurrent factors. By examining quantities relating to the modular-functional organization of the metabolism, we confirm that metabolic networks have a more complex modular organization than the atmospheric networks, but not much more. We interpret the more variegated modular arrangement of metabolism as a trace of evolved functionality. On the other hand, it is quite remarkable how similar the structures of these two types of networks are, which emphasizes that the constraints from the chemical properties of the molecules has a larger influence in shaping the reaction system than does natural selection.

  15. Chemical Modeling of the Reactivity of Short-Lived Greenhouse Gases: A Model Inter-Comparison Prescribing a Well-Measured, Remote Troposphere

    Science.gov (United States)

    Prather, Michael J.; Flynn, Clare M.; Zhu, Xin; Steenrod, Stephen D.; Strode, Sarah A.; Fiore, Arlene M.; Correa, Gustavo; Murray, Lee T.; Lamarque, Jean-Francois

    2018-01-01

    We develop a new protocol for merging in situ measurements with 3-D model simulations of atmospheric chemistry with the goal of integrating over the data to identify the most reactive air parcels in terms of tropospheric production and loss of the greenhouse gases ozone and methane. Presupposing that we can accurately measure atmospheric composition, we examine whether models constrained by such measurements agree on the chemical budgets for ozone and methane. In applying our technique to a synthetic data stream of 14,880 parcels along 180W, we are able to isolate the performance of the photochemical modules operating within their global chemistry-climate and chemistry-transport models, removing the effects of modules controlling tracer transport, emissions, and scavenging. Differences in reactivity across models are driven only by the chemical mechanism and the diurnal cycle of photolysis rates, which are driven in turn by temperature, water vapor, solar zenith angle, clouds, and possibly aerosols and overhead ozone, which are calculated in each model. We evaluate six global models and identify their differences and similarities in simulating the chemistry through a range of innovative diagnostics. All models agree that the more highly reactive parcels dominate the chemistry (e.g., the hottest 10% of parcels control 25-30% of the total reactivities), but do not fully agree on which parcels comprise the top 10%. Distinct differences in specific features occur, including the regions of maximum ozone production and methane loss, as well as in the relationship between photolysis and these reactivities. Unique, possibly aberrant, features are identified for each model, providing a benchmark for photochemical module development. Among the 6 models tested here, 3 are almost indistinguishable based on the inherent variability caused by clouds, and thus we identify 4, effectively distinct, chemical models. Based on this work, we suggest that water vapor differences in

  16. Size Evolution and Stochastic Models: Explaining Ostracod Size through Probabilistic Distributions

    Science.gov (United States)

    Krawczyk, M.; Decker, S.; Heim, N. A.; Payne, J.

    2014-12-01

    The biovolume of animals has functioned as an important benchmark for measuring evolution throughout geologic time. In our project, we examined the observed average body size of ostracods over time in order to understand the mechanism of size evolution in these marine organisms. The body size of ostracods has varied since the beginning of the Ordovician, where the first true ostracods appeared. We created a stochastic branching model to create possible evolutionary trees of ostracod size. Using stratigraphic ranges for ostracods compiled from over 750 genera in the Treatise on Invertebrate Paleontology, we calculated overall speciation and extinction rates for our model. At each timestep in our model, new lineages can evolve or existing lineages can become extinct. Newly evolved lineages are assigned sizes based on their parent genera. We parameterized our model to generate neutral and directional changes in ostracod size to compare with the observed data. New sizes were chosen via a normal distribution, and the neutral model selected new sizes differentials centered on zero, allowing for an equal chance of larger or smaller ostracods at each speciation. Conversely, the directional model centered the distribution on a negative value, giving a larger chance of smaller ostracods. Our data strongly suggests that the overall direction of ostracod evolution has been following a model that directionally pushes mean ostracod size down, shying away from a neutral model. Our model was able to match the magnitude of size decrease. Our models had a constant linear decrease while the actual data had a much more rapid initial rate followed by a constant size. The nuance of the observed trends ultimately suggests a more complex method of size evolution. In conclusion, probabilistic methods can provide valuable insight into possible evolutionary mechanisms determining size evolution in ostracods.

  17. Tracing chemical evolution over the extent of the Milky Way's disk with apogee red clump stars

    International Nuclear Information System (INIS)

    Nidever, David L.; Bovy, Jo; Bird, Jonathan C.; Andrews, Brett H.; Johnson, Jennifer A.; Weinberg, David H.; Hayden, Michael; Holtzman, Jon; Feuillet, Diane; Majewski, Steven R.; García Pérez, Ana E.; Smith, Verne; Robin, Annie C.; Sobeck, Jennifer; Cunha, Katia; Allende Prieto, Carlos; Zasowski, Gail; Schiavon, Ricardo P.; Schneider, Donald P.; Shetrone, Matthew

    2014-01-01

    We employ the first two years of data from the near-infrared, high-resolution SDSS-III/APOGEE spectroscopic survey to investigate the distribution of metallicity and α-element abundances of stars over a large part of the Milky Way disk. Using a sample of ≈10, 000 kinematically unbiased red-clump stars with ∼5% distance accuracy as tracers, the [α/Fe] versus [Fe/H] distribution of this sample exhibits a bimodality in [α/Fe] at intermediate metallicities, –0.9 < [Fe/H] <–0.2, but at higher metallicities ([Fe/H] ∼+0.2) the two sequences smoothly merge. We investigate the effects of the APOGEE selection function and volume filling fraction and find that these have little qualitative impact on the α-element abundance patterns. The described abundance pattern is found throughout the range 5 < R < 11 kpc and 0 < |Z| < 2 kpc across the Galaxy. The [α/Fe] trend of the high-α sequence is surprisingly constant throughout the Galaxy, with little variation from region to region (∼10%). Using simple galactic chemical evolution models, we derive an average star-formation efficiency (SFE) in the high-α sequence of ∼4.5 × 10 –10 yr –1 , which is quite close to the nearly constant value found in molecular-gas-dominated regions of nearby spirals. This result suggests that the early evolution of the Milky Way disk was characterized by stars that shared a similar star-formation history and were formed in a well-mixed, turbulent, and molecular-dominated ISM with a gas consumption timescale (SFE –1 ) of ∼2 Gyr. Finally, while the two α-element sequences in the inner Galaxy can be explained by a single chemical evolutionary track, this cannot hold in the outer Galaxy, requiring, instead, a mix of two or more populations with distinct enrichment histories.

  18. Tracing chemical evolution over the extent of the Milky Way's disk with apogee red clump stars

    Energy Technology Data Exchange (ETDEWEB)

    Nidever, David L. [Department of Astronomy, University of Michigan, Ann Arbor, MI 48104 (United States); Bovy, Jo [Institute for Advanced Study, Einstein Drive, Princeton, NJ 08540 (United States); Bird, Jonathan C. [Physics and Astronomy Department, Vanderbilt University, 1807 Station B, Nashville, TN 37235 (United States); Andrews, Brett H.; Johnson, Jennifer A.; Weinberg, David H. [Department of Astronomy and the Center for Cosmology and Astro-Particle Physics, The Ohio State University, Columbus, OH 43210 (United States); Hayden, Michael; Holtzman, Jon; Feuillet, Diane [New Mexico State University, Las Cruces, NM 88003 (United States); Majewski, Steven R.; García Pérez, Ana E. [Department of Astronomy, University of Virginia, Charlottesville, VA, 22904 (United States); Smith, Verne [National Optical Astronomy Observatory, Tucson, AZ 85719 (United States); Robin, Annie C.; Sobeck, Jennifer [Institut Utinam, CNRS UMR 6213, OSU THETA, Université de Franche-Comté, 41bis avenue de l' Observatoire, F-25000 Besançon (France); Cunha, Katia [Observatorio Nacional, Rio de Janeiro (Brazil); Allende Prieto, Carlos [Instituto de Astrofsica de Canarias, E-38205 La Laguna, Tenerife (Spain); Zasowski, Gail [Department of Physics and Astronomy, Johns Hopkins University, Baltimore, MD 21218 (United States); Schiavon, Ricardo P. [Astrophysics Research Institute, IC2, Liverpool Science Park, Liverpool John Moores University, 146 Brownlow Hill, Liverpool, L3 5RF (United Kingdom); Schneider, Donald P. [Department of Astronomy and Astrophysics, The Pennsylvania State University, University Park, PA 16802 (United States); Shetrone, Matthew, E-mail: dnidever@umich.edu [University of Texas at Austin, McDonald Observatory, 32 Fowlkes Road, McDonald Observatory, TX 79734-3005 (United States); and others

    2014-11-20

    We employ the first two years of data from the near-infrared, high-resolution SDSS-III/APOGEE spectroscopic survey to investigate the distribution of metallicity and α-element abundances of stars over a large part of the Milky Way disk. Using a sample of ≈10, 000 kinematically unbiased red-clump stars with ∼5% distance accuracy as tracers, the [α/Fe] versus [Fe/H] distribution of this sample exhibits a bimodality in [α/Fe] at intermediate metallicities, –0.9 < [Fe/H] <–0.2, but at higher metallicities ([Fe/H] ∼+0.2) the two sequences smoothly merge. We investigate the effects of the APOGEE selection function and volume filling fraction and find that these have little qualitative impact on the α-element abundance patterns. The described abundance pattern is found throughout the range 5 < R < 11 kpc and 0 < |Z| < 2 kpc across the Galaxy. The [α/Fe] trend of the high-α sequence is surprisingly constant throughout the Galaxy, with little variation from region to region (∼10%). Using simple galactic chemical evolution models, we derive an average star-formation efficiency (SFE) in the high-α sequence of ∼4.5 × 10{sup –10} yr{sup –1}, which is quite close to the nearly constant value found in molecular-gas-dominated regions of nearby spirals. This result suggests that the early evolution of the Milky Way disk was characterized by stars that shared a similar star-formation history and were formed in a well-mixed, turbulent, and molecular-dominated ISM with a gas consumption timescale (SFE{sup –1}) of ∼2 Gyr. Finally, while the two α-element sequences in the inner Galaxy can be explained by a single chemical evolutionary track, this cannot hold in the outer Galaxy, requiring, instead, a mix of two or more populations with distinct enrichment histories.

  19. Second Symposium on Chemical Evolution and the Origin of Life

    International Nuclear Information System (INIS)

    Devincenzi, D.L.; Dufour, P.A.

    1986-05-01

    Recent findings by NASA Exobiology investigators are reported. Scientific papers are presented in the following areas: cosmic evolution of biogenic compounds, prebiotic evolution (planetary and molecular), early evolution of life (biological and geochemical), evolution of advanced life, solar system exploration, and the Search for Extraterrestrial Intelligence (SETI)

  20. On the Chemical Mixing Induced by Internal Gravity Waves

    Energy Technology Data Exchange (ETDEWEB)

    Rogers, T. M. [School of Mathematics, Statistics and Physics, Newcastle University, Newcastle upon Tyne (United Kingdom); McElwaine, J. N. [Planetary Science Institute, Tucson, AZ 85721 (United States)

    2017-10-10

    Detailed modeling of stellar evolution requires a better understanding of the (magneto)hydrodynamic processes that mix chemical elements and transport angular momentum. Understanding these processes is crucial if we are to accurately interpret observations of chemical abundance anomalies, surface rotation measurements, and asteroseismic data. Here, we use two-dimensional hydrodynamic simulations of the generation and propagation of internal gravity waves in an intermediate-mass star to measure the chemical mixing induced by these waves. We show that such mixing can generally be treated as a diffusive process. We then show that the local diffusion coefficient does not depend on the local fluid velocity, but rather on the wave amplitude. We then use these findings to provide a simple parameterization for this diffusion, which can be incorporated into stellar evolution codes and tested against observations.

  1. The application of chemical leasing business models in Mexico.

    Science.gov (United States)

    Schwager, Petra; Moser, Frank

    2006-03-01

    To better address the requirements of the changing multilateral order, the United Nations Industrial Development Organization (UNIDO) Cleaner Production Programme, in 2004, developed the new Sustainable Industrial Resource Management (SIRM) approach. This approach is in accordance with the principles decided at the United Nations Conference on Environment and Development (UNCED) in Rio de Janeiro, Brazil in 1992. Unlike the traditional approaches to environmental management, the SIRM concept captures the idea of achieving sustainable industrial development through the implementation of circular material and energy flows in the entire production chain and reduction of the amount of material and energy used with greater efficiency solutions. The SIRM approach seeks to develop new models to encourage a shift from selling products to supplying services, modifying, in this manner, the supplier/user relationship and resulting in a win-win situation for the economy and the environment. Chemical Leasing represents such a new service-oriented business model and is currently being promoted by UNIDO's Cleaner Production Programme. MAIN FEATURES. One of the potential approaches to address the problems related to ineffective use and over-consumption of chemicals is the development and implementation of Chemical Leasing business models. These provide concrete solutions to the effective management of chemicals and on the ways negative releases to the environment can be reduced. The Chemical Leasing approach is a strategy that addresses the obligations of the changing international chemicals policy by focusing on a more service-oriented strategy. Mexico is one of the countries that were selected for the implementation of UNIDO's demonstration project to promote Chemical Leasing models in the country. The target sector of this project is the chemical industry, which is expected to shift their traditional business concept towards a more service and value-added approach. This is

  2. Compendium of NASA Data Base for the Global Tropospheric Experiment's Transport and Chemical Evolution Over the Pacific (TRACE-P). Volume 1; DC-8

    Science.gov (United States)

    Kleb, Mary M.; Scott, A. Donald, Jr.

    2003-01-01

    This report provides a compendium of NASA aircraft data that are available from NASA's Global Tropospheric Experiment's (GTE) Transport and Chemical Evolution over the Pacific (TRACE-P) Mission. The broad goal of TRACE-P was to characterize the transit and evolution of the Asian outflow over the western Pacific. Conducted from February 24 through April 10, 2001, TRACE-P integrated airborne, satellite- and ground-based observations, as well as forecasts from aerosol and chemistry models. The format of this compendium utilizes data plots (time series) of selected data acquired aboard the NASA/Dryden DC-8 (vol. 1) and NASA/Wallops P-3B (vol. 2) aircraft during TRACE-P. The purpose of this document is to provide a representation of aircraft data that are available in archived format via NASA Langley s Distributed Active Archive Center (DAAC) and through the GTE Project Office archive. The data format is not intended to support original research/analyses, but to assist the reader in identifying data that are of interest.

  3. Modelling Students' Visualisation of Chemical Reaction

    Science.gov (United States)

    Cheng, Maurice M. W.; Gilbert, John K.

    2017-01-01

    This paper proposes a model-based notion of "submicro representations of chemical reactions". Based on three structural models of matter (the simple particle model, the atomic model and the free electron model of metals), we suggest there are two major models of reaction in school chemistry curricula: (a) reactions that are simple…

  4. A coupled petrological-geodynamical model to investigate the evolution of crustal magmatic systems

    Science.gov (United States)

    Kaus, B. J. P.; Rummel, L.; White, R. W.

    2017-12-01

    The evolution of crustal magmatic systems can be analyzed from different physical and chemical perspectives. Most previous work focus either on the petrological side (considering thermal effects and ignoring mechanics), or on the mechanical evolution (assuming a fixed melt chemistry). Here, we consider both by combining a 2D finite element code, MVEP2, with a thermodynamic modelling approach (Perple_X). Density, melt fraction and the chemical composition of the liquid and solid phase are computed for different starting rock compositions and the evolving chemistry is tracked on markers via 10 main oxides (SiO2-TiO2-Al2O3-Cr2O3-MgO-FeO-CaO-Na2O-K2O-H2O). As soon as the local chemistry changes due to melt extraction, new phase diagrams are computed based on the residual solid chemistry for the deflated magma chamber or on the liquid chemistry for newly generated magma filled fractures. To investigate the chemical evolution in magma chambers and magma filled fractures, we inject mafic sills periodically at varying depth levels into the continental crust. The initial sill injections are focused in either one or two main zones in the crust and may interact with each other. The formation of magma filled fractures from this partially molten zone is tracked with a semi analytical dike initiation algorithm that forms new dikes as a function of the local stress field above the partially molten region and subsequently depletes and compacts the magma source region. Dike generation is thus affected by the background strain rate, amount and depth of melt accumulations as well as parameters that control the plastic and viscous behaviour of the crust (e.g. cohesion, viscous creep flow low etc.). Results show that magma filled fractures triggered by sill injections preferentially form under extensional conditions, particularly within the middle crust (in ca. 25 km depth). Magma chambers in the lower continental crust, on the other hand, are stable over a longer period of time due a

  5. ENGINEERED BARRIER SYSTEM: PHYSICAL AND CHEMICAL ENVIRONMENT

    International Nuclear Information System (INIS)

    Jarek, R.

    2004-01-01

    The purpose of this report is to describe the evolution of the physical and chemical environmental conditions within the waste emplacement drifts of the repository, including the drip shield and waste package surfaces. The abstraction model is used in the total system performance assessment for the license application (TSPA LA) to assess the performance of the engineered barrier system and the waste form. This report develops and documents a set of these abstraction-level models that describe the engineered barrier system physical and chemical environment. Where possible, these models use information directly from other reports as input, which promotes integration among process models used for TSPA-LA. Specific tasks and activities of modeling the physical and chemical environment are included in ''Technical Work Plan for: Near-Field Environment and Transport In-Drift Geochemistry Model Report Integration'' (BSC 2004 [DIRS 171156], Section 1.2.2). As described in the technical work plan, the development of this report is coordinated with the development of other engineered barrier system reports

  6. ENGINEERED BARRIER SYSTEM: PHYSICAL AND CHEMICAL ENVIRONMENT

    International Nuclear Information System (INIS)

    G.H. Nieder-Westermann

    2005-01-01

    The purpose of this report is to describe the evolution of the physical and chemical environmental conditions within the waste emplacement drifts of the repository, including the drip shield and waste package surfaces. The abstraction model is used in the total system performance assessment for the license application (TSPA LA) to assess the performance of the engineered barrier system and the waste form. This report develops and documents a set of these abstraction-level models that describe the engineered barrier system physical and chemical environment. Where possible, these models use information directly from other reports as input, which promotes integration among process models used for TSPA-LA. Specific tasks and activities of modeling the physical and chemical environment are included in ''Technical Work Plan for: Near-Field Environment and Transport In-Drift Geochemistry Model Report Integration'' (BSC 2004 [DIRS 171156], Section 1.2.2). As described in the technical work plan, the development of this report is coordinated with the development of other engineered barrier system reports

  7. Last interglacial temperature evolution – a model inter-comparison

    Directory of Open Access Journals (Sweden)

    P. Bakker

    2013-03-01

    Full Text Available There is a growing number of proxy-based reconstructions detailing the climatic changes that occurred during the last interglacial period (LIG. This period is of special interest, because large parts of the globe were characterized by a warmer-than-present-day climate, making this period an interesting test bed for climate models in light of projected global warming. However, mainly because synchronizing the different palaeoclimatic records is difficult, there is no consensus on a global picture of LIG temperature changes. Here we present the first model inter-comparison of transient simulations covering the LIG period. By comparing the different simulations, we aim at investigating the common signal in the LIG temperature evolution, investigating the main driving forces behind it and at listing the climate feedbacks which cause the most apparent inter-model differences. The model inter-comparison shows a robust Northern Hemisphere July temperature evolution characterized by a maximum between 130–125 ka BP with temperatures 0.3 to 5.3 K above present day. A Southern Hemisphere July temperature maximum, −1.3 to 2.5 K at around 128 ka BP, is only found when changes in the greenhouse gas concentrations are included. The robustness of simulated January temperatures is large in the Southern Hemisphere and the mid-latitudes of the Northern Hemisphere. For these regions maximum January temperature anomalies of respectively −1 to 1.2 K and −0.8 to 2.1 K are simulated for the period after 121 ka BP. In both hemispheres these temperature maxima are in line with the maximum in local summer insolation. In a number of specific regions, a common temperature evolution is not found amongst the models. We show that this is related to feedbacks within the climate system which largely determine the simulated LIG temperature evolution in these regions. Firstly, in the Arctic region, changes in the summer sea-ice cover control the evolution of LIG winter

  8. Anomalous diffusion in neutral evolution of model proteins

    Science.gov (United States)

    Nelson, Erik D.; Grishin, Nick V.

    2015-06-01

    Protein evolution is frequently explored using minimalist polymer models, however, little attention has been given to the problem of structural drift, or diffusion. Here, we study neutral evolution of small protein motifs using an off-lattice heteropolymer model in which individual monomers interact as low-resolution amino acids. In contrast to most earlier models, both the length and folded structure of the polymers are permitted to change. To describe structural change, we compute the mean-square distance (MSD) between monomers in homologous folds separated by n neutral mutations. We find that structural change is episodic, and, averaged over lineages (for example, those extending from a single sequence), exhibits a power-law dependence on n . We show that this exponent depends on the alignment method used, and we analyze the distribution of waiting times between neutral mutations. The latter are more disperse than for models required to maintain a specific fold, but exhibit a similar power-law tail.

  9. Differential Evolution algorithm applied to FSW model calibration

    Science.gov (United States)

    Idagawa, H. S.; Santos, T. F. A.; Ramirez, A. J.

    2014-03-01

    Friction Stir Welding (FSW) is a solid state welding process that can be modelled using a Computational Fluid Dynamics (CFD) approach. These models use adjustable parameters to control the heat transfer and the heat input to the weld. These parameters are used to calibrate the model and they are generally determined using the conventional trial and error approach. Since this method is not very efficient, we used the Differential Evolution (DE) algorithm to successfully determine these parameters. In order to improve the success rate and to reduce the computational cost of the method, this work studied different characteristics of the DE algorithm, such as the evolution strategy, the objective function, the mutation scaling factor and the crossover rate. The DE algorithm was tested using a friction stir weld performed on a UNS S32205 Duplex Stainless Steel.

  10. Observation and modeling of the evolution of Texas power plant plumes

    Directory of Open Access Journals (Sweden)

    W. Zhou

    2012-01-01

    Full Text Available During the second Texas Air Quality Study 2006 (TexAQS II, a full range of pollutants was measured by aircraft in eastern Texas during successive transects of power plant plumes (PPPs. A regional photochemical model is applied to simulate the physical and chemical evolution of the plumes. The observations reveal that SO2 and NOy were rapidly removed from PPPs on a cloudy day but not on the cloud-free days, indicating efficient aqueous processing of these compounds in clouds. The model reasonably represents observed NOx oxidation and PAN formation in the plumes, but fails to capture the rapid loss of SO2 (0.37 h−1 and NOy (0.24 h−1 in some plumes on the cloudy day. Adjustments to the cloud liquid water content (QC and the default metal concentrations in the cloud module could explain some of the SO2 loss. However, NOy in the model was insensitive to QC. These findings highlight cloud processing as a major challenge to atmospheric models. Model-based estimates of ozone production efficiency (OPE in PPPs are 20–50 % lower than observation-based estimates for the cloudy day.

  11. A model for evolution of overlapping community networks

    Science.gov (United States)

    Karan, Rituraj; Biswal, Bibhu

    2017-05-01

    A model is proposed for the evolution of network topology in social networks with overlapping community structure. Starting from an initial community structure that is defined in terms of group affiliations, the model postulates that the subsequent growth and loss of connections is similar to the Hebbian learning and unlearning in the brain and is governed by two dominant factors: the strength and frequency of interaction between the members, and the degree of overlap between different communities. The temporal evolution from an initial community structure to the current network topology can be described based on these two parameters. It is possible to quantify the growth occurred so far and predict the final stationary state to which the network is likely to evolve. Applications in epidemiology or the spread of email virus in a computer network as well as finding specific target nodes to control it are envisaged. While facing the challenge of collecting and analyzing large-scale time-resolved data on social groups and communities one faces the most basic questions: how do communities evolve in time? This work aims to address this issue by developing a mathematical model for the evolution of community networks and studying it through computer simulation.

  12. Durability of cement-based materials: modeling of the influence of physical and chemical equilibria on the microstructure and the residual mechanical properties; Durabilite des materiaux cimentaires: modelisation de l'influence des equilibres physico-chimiques sur la microstructure et les proprietes mecaniques residuelles

    Energy Technology Data Exchange (ETDEWEB)

    Guillon, E

    2004-09-15

    A large part of mechanical and durability characteristics of cement-based materials comes from the performances of the hydrated cement, cohesive matrix surrounding the granular skeleton. Experimental studies, in situ or in laboratory, associated to models, have notably enhanced knowledge on the cement material and led to adapted formulations to specific applications or particularly aggressive environments. Nevertheless, these models, developed for precise cases, do not permit to specifically conclude for other experimental conclusions. To extend its applicability domain, we propose a new evolutive approach, based on reactive transport expressed at the microstructure scale of the cement. In a general point of view, the evolution of the solid compounds of the cement matrix, by dissolutions or precipitations, during chemical aggressions can be related to the pore solution evolution, and this one relied to the ionic exchanges with the external environment. By the utilization of a geochemical code associated to a thermodynamical database and coupled to a 3D transport model, this approach authorizes the study of all aggressive solution. The approach has been validated by the comparison of experimental observations to simulated degradations for three different environments (pure water, mineralized water, seawater) and on three different materials (CEM I Portland cement with 0.25, 0.4 and 0.5 water-to cement ratio). The microstructural approach permits also to have access to mechanical properties evolutions. During chemical aggressions, the cement matrix evolution is traduced in a microstructure evolution. This one is represented from 3D images similarly to the models developed at NIST (National Institute of Standards and Technology). A new finite-element model, validated on previous tests or models, evaluates the stiffness of the cement paste, using as a mesh these microstructures. Our approach identifies and quantifies the major influence of porosity and its spatial

  13. Topographic evolution of sandbars: Flume experiment and computational modeling

    Science.gov (United States)

    Kinzel, Paul J.; Nelson, Jonathan M.; McDonald, Richard R.; Logan, Brandy L.

    2010-01-01

    Measurements of sandbar formation and evolution were carried out in a laboratory flume and the topographic characteristics of these barforms were compared to predictions from a computational flow and sediment transport model with bed evolution. The flume experiment produced sandbars with approximate mode 2, whereas numerical simulations produced a bed morphology better approximated as alternate bars, mode 1. In addition, bar formation occurred more rapidly in the laboratory channel than for the model channel. This paper focuses on a steady-flow laboratory experiment without upstream sediment supply. Future experiments will examine the effects of unsteady flow and sediment supply and the use of numerical models to simulate the response of barform topography to these influences.

  14. Modelling chemical abundance distributions for dwarf galaxies in the Local Group: the impact of turbulent metal diffusion

    Science.gov (United States)

    Escala, Ivanna; Wetzel, Andrew; Kirby, Evan N.; Hopkins, Philip F.; Ma, Xiangcheng; Wheeler, Coral; Kereš, Dušan; Faucher-Giguère, Claude-André; Quataert, Eliot

    2018-02-01

    We investigate stellar metallicity distribution functions (MDFs), including Fe and α-element abundances, in dwarf galaxies from the Feedback in Realistic Environment (FIRE) project. We examine both isolated dwarf galaxies and those that are satellites of a Milky Way-mass galaxy. In particular, we study the effects of including a sub-grid turbulent model for the diffusion of metals in gas. Simulations that include diffusion have narrower MDFs and abundance ratio distributions, because diffusion drives individual gas and star particles towards the average metallicity. This effect provides significantly better agreement with observed abundance distributions in dwarf galaxies in the Local Group, including small intrinsic scatter in [α/Fe] versus [Fe/H] of ≲0.1 dex. This small intrinsic scatter arises in our simulations because the interstellar medium in dwarf galaxies is well mixed at nearly all cosmic times, such that stars that form at a given time have similar abundances to ≲0.1 dex. Thus, most of the scatter in abundances at z = 0 arises from redshift evolution and not from instantaneous scatter in the ISM. We find similar MDF widths and intrinsic scatter for satellite and isolated dwarf galaxies, which suggests that environmental effects play a minor role compared with internal chemical evolution in our simulations. Overall, with the inclusion of metal diffusion, our simulations reproduce abundance distribution widths of observed low-mass galaxies, enabling detailed studies of chemical evolution in galaxy formation.

  15. Chemical evolution of formation waters in the Palm Valley gas field, Northern Territory

    International Nuclear Information System (INIS)

    Andrew, A.S.; Giblin, A.M.

    2000-01-01

    The chemical composition and evolution of formation waters associated with gas production in the Palm Valley field, Northern Territory, has important implications for reservoir management, saline water disposal, and gas reserve calculations. Historically, the occurrence of saline formation water in gas fields has been the subject of considerable debate. A better understanding of the origin, chemical evolution and movement of the formation water at Palm Valley has important implications for future reservoir management, disposal of highly saline water and accurate gas reserves estimation. Major and trace element abundance data suggest that a significant component of the highly saline water from Palm Valley has characteristics that may have been derived from a modified evaporated seawater source such as an evaporite horizon. The most dilute waters probably represent condensate and the variation in the chemistry of the intermediate waters suggests they were derived from a mixture of the condensate with the highly saline brine. The chemical and isotopic results raise several interrelated questions; the ultimate source of the high salinity and the distribution of apparently mixed compositions. In this context several key observation are highlighted. Strontium concentrations are extremely high in the brines; although broadly similar in their chemistry, the saline fluids are neither homogeneous nor well mixed; the 87 Sr/ 86 Sr ratios in the brines are higher than the signatures preserved in the evaporitic Bitter Springs Formation, and all other conceivably marine-related evaporites (Strauss, 1993); the 87 Sr/ 86 Sr ratios in the brines are lower than those measured from groundmass carbonates in the host rocks, and that the 87 Sr/ 86 Sr ratios of the brines are similar, but still somewhat higher than those measured in vein carbonates from the reservoir. It is concluded that the high salinity brine entered the reservoir during the Devonian uplift and was subsequently

  16. Modeling chemical kinetics graphically

    NARCIS (Netherlands)

    Heck, A.

    2012-01-01

    In literature on chemistry education it has often been suggested that students, at high school level and beyond, can benefit in their studies of chemical kinetics from computer supported activities. Use of system dynamics modeling software is one of the suggested quantitative approaches that could

  17. A mesoscale chemical transport model (MEDIUM) nested in a global chemical transport model (MEDIANTE)

    Energy Technology Data Exchange (ETDEWEB)

    Claveau, J; Ramaroson, R [Office National d` Etudes et de Recherches Aerospatiales (ONERA), 92 - Chatillon (France)

    1998-12-31

    The lower stratosphere and upper troposphere (UT-LS) are frequently subject to mesoscale or local scale exchange of air masses occurring along discontinuities. This exchange (e.g. downward) can constitute one of the most important source of ozone from the stratosphere down to the middle troposphere where strong mixing dilutes the air mass and competing the non-linear chemistry. The distribution of the chemical species in the troposphere and the lower stratosphere depends upon various source emissions, e.g. from polluted boundary layer or from aircraft emissions. Global models, as well as chemical transport models describe the climatological state of the atmosphere and are not able to describe correctly the stratosphere and troposphere exchange. Mesoscale models go further in the description of smaller scales and can reasonably include a rather detailed chemistry. They can be used to assess the budget of NO{sub x} from aircraft emissions in a mesoscale domain. (author) 4 refs.

  18. A mesoscale chemical transport model (MEDIUM) nested in a global chemical transport model (MEDIANTE)

    Energy Technology Data Exchange (ETDEWEB)

    Claveau, J.; Ramaroson, R. [Office National d`Etudes et de Recherches Aerospatiales (ONERA), 92 - Chatillon (France)

    1997-12-31

    The lower stratosphere and upper troposphere (UT-LS) are frequently subject to mesoscale or local scale exchange of air masses occurring along discontinuities. This exchange (e.g. downward) can constitute one of the most important source of ozone from the stratosphere down to the middle troposphere where strong mixing dilutes the air mass and competing the non-linear chemistry. The distribution of the chemical species in the troposphere and the lower stratosphere depends upon various source emissions, e.g. from polluted boundary layer or from aircraft emissions. Global models, as well as chemical transport models describe the climatological state of the atmosphere and are not able to describe correctly the stratosphere and troposphere exchange. Mesoscale models go further in the description of smaller scales and can reasonably include a rather detailed chemistry. They can be used to assess the budget of NO{sub x} from aircraft emissions in a mesoscale domain. (author) 4 refs.

  19. Considering bioactivity in modelling continental growth and the Earth's evolution

    Science.gov (United States)

    Höning, D.; Spohn, T.

    2013-09-01

    The complexity of planetary evolution increases with the number of interacting reservoirs. On Earth, even the biosphere is speculated to interact with the interior. It has been argued (e.g., Rosing et al. 2006; Sleep et al, 2012) that the formation of continents could be a consequence of bioactivity harvesting solar energy through photosynthesis to help build the continents and that the mantle should carry a chemical biosignature. Through plate tectonics, the surface biosphere can impact deep subduction zone processes and the interior of the Earth. Subducted sediments are particularly important, because they influence the Earth's interior in several ways, and in turn are strongly influenced by the Earth's biosphere. In our model, we use the assumption that a thick sedimentary layer of low permeability on top of the subducting oceanic crust, caused by a biologically enhanced weathering rate, can suppress shallow dewatering. This in turn leads to greater vailability of water in the source region of andesitic partial melt, resulting in an enhanced rate of continental production and regassing rate into the mantle. Our model includes (i) mantle convection, (ii) continental erosion and production, and (iii) mantle water degassing at mid-ocean ridges and regassing at subduction zones. The mantle viscosity of our model depends on (i) the mantle water concentration and (ii) the mantle temperature, whose time dependency is given by radioactive decay of isotopes in the Earth's mantle. Boundary layer theory yields the speed of convection and the water outgassing rate of the Earth's mantle. Our results indicate that present day values of continental surface area and water content of the Earth's mantle represent an attractor in a phase plane spanned by both parameters. We show that the biologic enhancement of the continental erosion rate is important for the system to reach this fixed point. An abiotic Earth tends to reach an alternative stable fixed point with a smaller

  20. Chemical model reduction under uncertainty

    KAUST Repository

    Najm, Habib; Galassi, R. Malpica; Valorani, M.

    2016-01-01

    We outline a strategy for chemical kinetic model reduction under uncertainty. We present highlights of our existing deterministic model reduction strategy, and describe the extension of the formulation to include parametric uncertainty in the detailed mechanism. We discuss the utility of this construction, as applied to hydrocarbon fuel-air kinetics, and the associated use of uncertainty-aware measures of error between predictions from detailed and simplified models.

  1. Chemical model reduction under uncertainty

    KAUST Repository

    Najm, Habib

    2016-01-05

    We outline a strategy for chemical kinetic model reduction under uncertainty. We present highlights of our existing deterministic model reduction strategy, and describe the extension of the formulation to include parametric uncertainty in the detailed mechanism. We discuss the utility of this construction, as applied to hydrocarbon fuel-air kinetics, and the associated use of uncertainty-aware measures of error between predictions from detailed and simplified models.

  2. SIGNUM: A Matlab, TIN-based landscape evolution model

    Science.gov (United States)

    Refice, A.; Giachetta, E.; Capolongo, D.

    2012-08-01

    Several numerical landscape evolution models (LEMs) have been developed to date, and many are available as open source codes. Most are written in efficient programming languages such as Fortran or C, but often require additional code efforts to plug in to more user-friendly data analysis and/or visualization tools to ease interpretation and scientific insight. In this paper, we present an effort to port a common core of accepted physical principles governing landscape evolution directly into a high-level language and data analysis environment such as Matlab. SIGNUM (acronym for Simple Integrated Geomorphological Numerical Model) is an independent and self-contained Matlab, TIN-based landscape evolution model, built to simulate topography development at various space and time scales. SIGNUM is presently capable of simulating hillslope processes such as linear and nonlinear diffusion, fluvial incision into bedrock, spatially varying surface uplift which can be used to simulate changes in base level, thrust and faulting, as well as effects of climate changes. Although based on accepted and well-known processes and algorithms in its present version, it is built with a modular structure, which allows to easily modify and upgrade the simulated physical processes to suite virtually any user needs. The code is conceived as an open-source project, and is thus an ideal tool for both research and didactic purposes, thanks to the high-level nature of the Matlab environment and its popularity among the scientific community. In this paper the simulation code is presented together with some simple examples of surface evolution, and guidelines for development of new modules and algorithms are proposed.

  3. ORIGIN OF CHEMICAL AND DYNAMICAL PROPERTIES OF THE GALACTIC THICK DISK

    International Nuclear Information System (INIS)

    Bekki, Kenji; Tsujimoto, Takuji

    2011-01-01

    We adopt a scenario in which the Galactic thick disk was formed by minor merging between the first generation of the Galactic thin disk (FGTD) and a dwarf galaxy about ∼9 Gyr ago and thereby investigate chemical and dynamical properties of the Galactic thick disk. In this scenario, the dynamical properties of the thick disk have long been influenced both by the mass growth of the second generation of the Galactic thin disk (i.e., the present thin disk) and by its non-axisymmetric structures. On the other hand, the early star formation history and chemical evolution of the thin disk was influenced by the remaining gas of the thick disk. Based on N-body simulations and chemical evolution models, we investigate the radial metallicity gradient, structural and kinematical properties, and detailed chemical abundance patterns of the thick disk. Our numerical simulations show that the ancient minor merger event can significantly flatten the original radial metallicity gradient of the FGTD, in particular, in the outer part, and also can be responsible for migration of inner metal-rich stars into the outer part (R > 10 kpc). The simulations show that the central region of the thick disk can develop a bar due to dynamical effects of a separate bar in the thin disk. Whether or not rotational velocities (V φ ) can correlate with metallicities ([Fe/H]) for the simulated thick disks depends on the initial metallicity gradients of the FGTDs. The simulated orbital eccentricity distributions in the thick disk for models with higher mass ratios (∼0.2) and lower orbital eccentricities (∼0.5) of minor mergers are in good agreement with the corresponding observations. The simulated V φ -|z| relation of the thick disk in models with low orbital inclination angles of mergers are also in good agreement with the latest observational results. The vertical metallicity gradient of the simulated thick disk is rather flat or very weakly negative in the solar neighborhood. Our Galactic

  4. Role of Metal Oxides in Chemical Evolution: Interaction of Ribose Nucleotides with Alumina

    Science.gov (United States)

    Arora, Avnish Kumar; Kamaluddin

    2009-03-01

    Interaction of ribonucleotides—namely, 5‧-AMP, 5‧-GMP, 5‧-CMP, and 5‧-UMP—with acidic, neutral, and basic alumina has been studied. Purine nucleotides showed higher adsorption on alumina in comparison with pyrimidine nucleotides under acidic conditions. Adsorption data obtained followed Langmuir adsorption isotherm, and Xm and KL values were calculated. On the basis of infrared spectral studies of ribonucleotides, alumina, and ribonucleotide-alumina adducts, we propose that the nitrogen base and phosphate moiety of the ribonucleotides interact with the positive charge surface of alumina. Results of the present study may indicate the importance of alumina in concentrating organic molecules from dilute aqueous solutions in primeval seas in the course of chemical evolution on Earth.

  5. E-modulus evolution and its relation to solids formation of pastes from commercial cements

    International Nuclear Information System (INIS)

    Maia, Lino; Azenha, Miguel; Geiker, Mette; Figueiras, Joaquim

    2012-01-01

    Models for early age E-modulus evolution of cement pastes are available in the literature, but their validation is limited. This paper provides correlated measurements of early age evolution of E-modulus and hydration of pastes from five commercial cements differing in limestone content. A recently developed methodology allowed continuous monitoring of E-modulus from the time of casting. The methodology is a variant of classic resonant frequency methods, which are based on determination of the first resonant frequency of a composite beam containing the material. The hydration kinetics — and thus the rate of formation of solids — was determined using chemical shrinkage measurements. For the cements studied similar relationships between E-modulus and chemical shrinkage were observed for comparable water-to-binder ratio. For commercial cements it is suggested to model the E-modulus evolution based on the amount of binder reacted, instead of the degree of hydration.

  6. Evolution of Black-Box Models Based on Volterra Series

    Directory of Open Access Journals (Sweden)

    Daniel D. Silveira

    2015-01-01

    Full Text Available This paper presents a historical review of the many behavioral models actually used to model radio frequency power amplifiers and a new classification of these behavioral models. It also discusses the evolution of these models, from a single polynomial to multirate Volterra models, presenting equations and estimation methods. New trends in RF power amplifier behavioral modeling are suggested.

  7. Wavelet-based Adaptive Mesh Refinement Method for Global Atmospheric Chemical Transport Modeling

    Science.gov (United States)

    Rastigejev, Y.

    2011-12-01

    Numerical modeling of global atmospheric chemical transport presents enormous computational difficulties, associated with simulating a wide range of time and spatial scales. The described difficulties are exacerbated by the fact that hundreds of chemical species and thousands of chemical reactions typically are used for chemical kinetic mechanism description. These computational requirements very often forces researches to use relatively crude quasi-uniform numerical grids with inadequate spatial resolution that introduces significant numerical diffusion into the system. It was shown that this spurious diffusion significantly distorts the pollutant mixing and transport dynamics for typically used grid resolution. The described numerical difficulties have to be systematically addressed considering that the demand for fast, high-resolution chemical transport models will be exacerbated over the next decade by the need to interpret satellite observations of tropospheric ozone and related species. In this study we offer dynamically adaptive multilevel Wavelet-based Adaptive Mesh Refinement (WAMR) method for numerical modeling of atmospheric chemical evolution equations. The adaptive mesh refinement is performed by adding and removing finer levels of resolution in the locations of fine scale development and in the locations of smooth solution behavior accordingly. The algorithm is based on the mathematically well established wavelet theory. This allows us to provide error estimates of the solution that are used in conjunction with an appropriate threshold criteria to adapt the non-uniform grid. Other essential features of the numerical algorithm include: an efficient wavelet spatial discretization that allows to minimize the number of degrees of freedom for a prescribed accuracy, a fast algorithm for computing wavelet amplitudes, and efficient and accurate derivative approximations on an irregular grid. The method has been tested for a variety of benchmark problems

  8. Cosmological constraints on radion evolution in the universal extra dimension model

    International Nuclear Information System (INIS)

    Chan, K. C.; Chu, M.-C.

    2008-01-01

    The constraints on the radion evolution in the universal extra dimension (UED) model from cosmic microwave background (CMB) and Type Ia supernovae (SNe Ia) data are studied. In the UED model, where both the gravity and standard model fields can propagate in the extra dimensions, the evolution of the extra-dimensional volume, the radion, induces variation of fundamental constants. We discuss the effects of variation of the relevant constants in the context of UED for the CMB power spectrum and SNe Ia data. We then use the three-year WMAP data to constrain the radion evolution at z∼1100, and the 2σ constraint on ρ/ρ 0 (ρ is a function of the radion, to be defined in the text) is [-8.8,6.6]x10 -13 yr -1 . The SNe Ia gold sample yields a constraint on ρ/ρ 0 , for redshift between 0 and 1, to be [-4.7,14]x10 -13 yr -1 . Furthermore, the constraints from SNe Ia can be interpreted as bounds on the evolution QCD scale parameter, Λ QCD /Λ QCD,0 , [-1.4,2.8]x10 -11 yr -1 , without reference to the UED model.

  9. THE STAR FORMATION HISTORY AND CHEMICAL EVOLUTION OF STAR-FORMING GALAXIES IN THE NEARBY UNIVERSE

    International Nuclear Information System (INIS)

    Torres-Papaqui, J. P.; Coziol, R.; Ortega-Minakata, R. A.; Neri-Larios, D. M.

    2012-01-01

    We have determined the metallicity (O/H) and nitrogen abundance (N/O) of a sample of 122,751 star-forming galaxies (SFGs) from the Data Release 7 of the Sloan Digital Sky Survey. For all these galaxies we have also determined their morphology and obtained a comprehensive picture of their star formation history (SFH) using the spectral synthesis code STARLIGHT. The comparison of the chemical abundance with the SFH allows us to describe the chemical evolution of the SFGs in the nearby universe (z ≤ 0.25) in a manner consistent with the formation of their stellar populations and morphologies. A high fraction (45%) of the SFGs in our sample show an excess abundance of nitrogen relative to their metallicity. We also find this excess to be accompanied by a deficiency of oxygen, which suggests that this could be the result of effective starburst winds. However, we find no difference in the mode of star formation of the nitrogen-rich and nitrogen-poor SFGs. Our analysis suggests that they all form their stars through a succession of bursts of star formation extended over a period of few Gyr. What produces the chemical differences between these galaxies seems therefore to be the intensity of the bursts: the galaxies with an excess of nitrogen are those that are presently experiencing more intense bursts or have experienced more intense bursts in their past. We also find evidence relating the chemical evolution process to the formation of the galaxies: the galaxies with an excess of nitrogen are more massive, and have more massive bulges and earlier morphologies than those showing no excess. Contrary to expectation, we find no evidence that the starburst wind efficiency decreases with the mass of the galaxies. As a possible explanation we propose that the loss of metals consistent with starburst winds took place during the formation of the galaxies, when their potential wells were still building up, and consequently were weaker than today, making starburst winds more

  10. In silico Mechano-Chemical Model of Bone Healing for the Regeneration of Critical Defects: The Effect of BMP-2.

    Directory of Open Access Journals (Sweden)

    Frederico O Ribeiro

    Full Text Available The healing of bone defects is a challenge for both tissue engineering and modern orthopaedics. This problem has been addressed through the study of scaffold constructs combined with mechanoregulatory theories, disregarding the influence of chemical factors and their respective delivery devices. Of the chemical factors involved in the bone healing process, bone morphogenetic protein-2 (BMP-2 has been identified as one of the most powerful osteoinductive proteins. The aim of this work is to develop and validate a mechano-chemical regulatory model to study the effect of BMP-2 on the healing of large bone defects in silico. We first collected a range of quantitative experimental data from the literature concerning the effects of BMP-2 on cellular activity, specifically proliferation, migration, differentiation, maturation and extracellular matrix production. These data were then used to define a model governed by mechano-chemical stimuli to simulate the healing of large bone defects under the following conditions: natural healing, an empty hydrogel implanted in the defect and a hydrogel soaked with BMP-2 implanted in the defect. For the latter condition, successful defect healing was predicted, in agreement with previous in vivo experiments. Further in vivo comparisons showed the potential of the model, which accurately predicted bone tissue formation during healing, bone tissue distribution across the defect and the quantity of bone inside the defect. The proposed mechano-chemical model also estimated the effect of BMP-2 on cells and the evolution of healing in large bone defects. This novel in silico tool provides valuable insight for bone tissue regeneration strategies.

  11. Compendium of NASA Data Base for the Global Tropospheric Experiment's Transport and Chemical Evolution Over the Pacific (TRACE-P). Volume 2; P-3B

    Science.gov (United States)

    Kleb, Mary M.; Scott, A. Donald, Jr.

    2003-01-01

    This report provides a compendium of NASA aircraft data that are available from NASA's Global Tropospheric Experiment's (GTE) Transport and Chemical Evolution over the Pacific (TRACE-P) Mission. The broad goal of TRACE-P was to characterize the transit and evolution of the Asian outflow over the western Pacific. Conducted from February 24 through April 10, 2001, TRACE-P integrated airborne, satellite- and ground based observations, as well as forecasts from aerosol and chemistry models. The format of this compendium utilizes data plots (time series) of selected data acquired aboard the NASA/Dryden DC-8 (vol. 1) and NASA/Wallops P-3B (vol. 2) aircraft during TRACE-P. The purpose of this document is to provide a representation of aircraft data that are available in archived format via NASA Langley's Distributed Active Archive Center (DAAC) and through the GTE Project Office archive. The data format is not intended to support original research/analyses, but to assist the reader in identifying data that are of interest.

  12. THE EVOLUTION OF CANALIZATION AND THE BREAKING OF VON BAER'S LAWS: MODELING THE EVOLUTION OF DEVELOPMENT WITH EPISTASIS.

    Science.gov (United States)

    Rice, Sean H

    1998-06-01

    Evolution can change the developmental processes underlying a character without changing the average expression of the character itself. This sort of change must occur in both the evolution of canalization, in which a character becomes increasingly buffered against genetic or developmental variation, and in the phenomenon of closely related species that show similar adult phenotypes but different underlying developmental patterns. To study such phenomena, I develop a model that follows evolution on a surface representing adult phenotype as a function of underlying developmental characters. A contour on such a "phenotype landscape" is a set of states of developmental characters that produce the same adult phenotype. Epistasis induces curvature of this surface, and degree of canalization is represented by the slope along a contour. I first discuss the geometric properties of phenotype landscapes, relating epistasis to canalization. I then impose a fitness function on the phenotype and model evolution of developmental characters as a function of the fitness function and the local geometry of the surface. This model shows how canalization evolves as a population approaches an optimum phenotype. It further shows that under some circumstances, "decanalization" can occur, in which the expression of adult phenotype becomes increasingly sensitive to developmental variation. This process can cause very similar populations to diverge from one another developmentally even when their adult phenotypes experience identical selection regimes. © 1998 The Society for the Study of Evolution.

  13. Engineered Barrier System: Physical and Chemical Environment

    International Nuclear Information System (INIS)

    Dixon, P.

    2004-01-01

    The conceptual and predictive models documented in this Engineered Barrier System: Physical and Chemical Environment Model report describe the evolution of the physical and chemical conditions within the waste emplacement drifts of the repository. The modeling approaches and model output data will be used in the total system performance assessment (TSPA-LA) to assess the performance of the engineered barrier system and the waste form. These models evaluate the range of potential water compositions within the emplacement drifts, resulting from the interaction of introduced materials and minerals in dust with water seeping into the drifts and with aqueous solutions forming by deliquescence of dust (as influenced by atmospheric conditions), and from thermal-hydrological-chemical (THC) processes in the drift. These models also consider the uncertainty and variability in water chemistry inside the drift and the compositions of introduced materials within the drift. This report develops and documents a set of process- and abstraction-level models that constitute the engineered barrier system: physical and chemical environment model. Where possible, these models use information directly from other process model reports as input, which promotes integration among process models used for total system performance assessment. Specific tasks and activities of modeling the physical and chemical environment are included in the technical work plan ''Technical Work Plan for: In-Drift Geochemistry Modeling'' (BSC 2004 [DIRS 166519]). As described in the technical work plan, the development of this report is coordinated with the development of other engineered barrier system analysis model reports

  14. Physico-Chemical Evolution of Organic Aerosol from Wildfire Emissions

    Science.gov (United States)

    Croteau, P.; Jathar, S.; Akherati, A.; Galang, A.; Tarun, S.; Onasch, T. B.; Lewane, L.; Herndon, S. C.; Roscioli, J. R.; Yacovitch, T. I.; Fortner, E.; Xu, W.; Daube, C.; Knighton, W. B.; Werden, B.; Wood, E.

    2017-12-01

    Wildfires are the largest combustion-related source of carbonaceous emissions to the atmosphere; these include direct emissions of black carbon (BC), primary organic aerosol (POA) and semi-volatile, intermediate-volatility, and volatile organic compounds (SVOCs, IVOCs, and VOCs). However, there are large uncertainties surrounding the evolution of these carbonaceous emissions as they are physically and chemically transformed in the atmosphere. To understand these transformations, we performed sixteen experiments using an environmental chamber to simulate day- and night-time chemistry of gas- and aerosol-phase emissions from 6 different fuels at the Fire Laboratory in Missoula, MT. Across the test matrix, the experiments simulated 2 to 8 hours of equivalent day-time aging (with the hydroxyl radical and ozone) or several hours of night-time aging (with the nitrate radical). Aging resulted in an average organic aerosol (OA) mass enhancement of 28% although the full range of OA mass enhancements varied between -10% and 254%. These enhancement findings were consistent with chamber and flow reactor experiments performed at the Fire Laboratory in 2010 and 2012 but, similar to previous studies, offered no evidence to link the OA mass enhancement to fuel type or oxidant exposure. Experiments simulating night-time aging resulted in an average OA mass enhancement of 10% and subsequent day-time aging resulted in a decrease in OA mass of 8%. While small, for the first time, these experiments highlighted the continuous nature of the OA evolution as the wildfire smoke cycled through night- and day-time processes. Ongoing work is focussed on (i) quantifying bulk compositional changes in OA, (ii) comparing the near-field aging simulated in this work with far-field aging simulated during the same campaign (via a mini chamber and flow tube) and (iii) integrating wildfire smoke aging datasets over the past decade to examine the relationship between OA mass enhancement ratios, modified

  15. The chemical evolution of Kurnub Group paleowater in the Sinai-Negev province-a mass balance approach

    International Nuclear Information System (INIS)

    Rosenthal, E.; Jones, B.F.; Weinberger, G.

    1998-01-01

    The chemical evolution of the Kurnub Group paleowater was studied starting from rainwater in recharge areas of the Sinai and along groundwater flowpaths leading to the natural outlets of this regional aquifer. This was achieved by investigating the chemical composition of groundwater, ionic ratios, degrees of saturation with common mineral species, normative analysis of dissolved salts and by modeling of rock/water interaction and mixing processes occurring along groundwater flow paths. The initial groundwater composition used is from the Nakhel well in Sinai. It evolves from desert rainwater percolating through typical Kurnub Group lithology in Sinai. This rainwater dissolves mainly gypsum, halite and dolomite together with smaller amounts of marine aerosol and K-feldspar. At the same time it precipitates calcite, SiO 2 , smectite and degasses CO 2 . Between the area of Nakhel and the northern Negev the chemistry of Kurnub Group waters is influenced by dissolution of halite and lesser amounts of gypsum of surficial origin in recharge areas, small amounts of feldspars and of dolomite cement in sandstones eroded from the Arabo-Nubian igneous massif of Sinai and organic degradation-derived CO 2 . Concomitantly, there is precipitation of calcite, smectite, SiO 2 and probably analcime characteristic of sediments in continental closed basins. North of the Negev, the Kurnub Group fluids are diluted and altered by mixing with Judea Group aquifer groundwaters. On the E there is mixing with residual brines from the water body ancestral to the Dead Sea, prior to discharge into the Arava valley. Rock/water interaction indicated by NETPATH and PHREEQC modeling is in agreement with lithology and facies changes previously observed in the Kurnub Group sequence. (Copyright (c) 1998 Elsevier Science B.V., Amsterdam. All rights reserved.)

  16. Nonmathematical models for evolution of altruism, and for group selection (peck order-territoriality-ant colony-dual-determinant model-tri-determinant model).

    Science.gov (United States)

    Darlington, P J

    1972-02-01

    Mathematical biologists have failed to produce a satisfactory general model for evolution of altruism, i.e., of behaviors by which "altruists" benefit other individuals but not themselves; kin selection does not seem to be a sufficient explanation of nonreciprocal altruism. Nonmathematical (but mathematically acceptable) models are now proposed for evolution of negative altruism in dual-determinant and of positive altruism in tri-determinant systems. Peck orders, territorial systems, and an ant society are analyzed as examples. In all models, evolution is primarily by individual selection, probably supplemented by group selection. Group selection is differential extinction of populations. It can act only on populations preformed by selection at the individual level, but can either cancel individual selective trends (effecting evolutionary homeostasis) or supplement them; its supplementary effect is probably increasingly important in the evolution of increasingly organized populations.

  17. Multi-Scale Modeling of the Gamma Radiolysis of Nitrate Solutions.

    Science.gov (United States)

    Horne, Gregory P; Donoclift, Thomas A; Sims, Howard E; Orr, Robin M; Pimblott, Simon M

    2016-11-17

    A multiscale modeling approach has been developed for the extended time scale long-term radiolysis of aqueous systems. The approach uses a combination of stochastic track structure and track chemistry as well as deterministic homogeneous chemistry techniques and involves four key stages: radiation track structure simulation, the subsequent physicochemical processes, nonhomogeneous diffusion-reaction kinetic evolution, and homogeneous bulk chemistry modeling. The first three components model the physical and chemical evolution of an isolated radiation chemical track and provide radiolysis yields, within the extremely low dose isolated track paradigm, as the input parameters for a bulk deterministic chemistry model. This approach to radiation chemical modeling has been tested by comparison with the experimentally observed yield of nitrite from the gamma radiolysis of sodium nitrate solutions. This is a complex radiation chemical system which is strongly dependent on secondary reaction processes. The concentration of nitrite is not just dependent upon the evolution of radiation track chemistry and the scavenging of the hydrated electron and its precursors but also on the subsequent reactions of the products of these scavenging reactions with other water radiolysis products. Without the inclusion of intratrack chemistry, the deterministic component of the multiscale model is unable to correctly predict experimental data, highlighting the importance of intratrack radiation chemistry in the chemical evolution of the irradiated system.

  18. Entropy in the Tangled Nature Model of evolution

    DEFF Research Database (Denmark)

    Roach, Ty N.F.; Nulton, James; Sibani, Paolo

    2017-01-01

    Applications of entropy principles to evolution and ecology are of tantamount importance given the central role spatiotemporal structuring plays in both evolution and ecological succession. We obtain here a qualitative interpretation of the role of entropy in evolving ecological systems. Our...... interpretation is supported by mathematical arguments using simulation data generated by the Tangled Nature Model (TNM), a stochastic model of evolving ecologies. We define two types of configurational entropy and study their empirical time dependence obtained from the data. Both entropy measures increase...... logarithmically with time, while the entropy per individual decreases in time, in parallel with the growth of emergent structures visible from other aspects of the simulation. We discuss the biological relevance of these entropies to describe niche space and functional space of ecosystems, as well as their use...

  19. Rethinking the evolution of specialization: A model for the evolution of phenotypic heterogeneity.

    Science.gov (United States)

    Rubin, Ilan N; Doebeli, Michael

    2017-12-21

    Phenotypic heterogeneity refers to genetically identical individuals that express different phenotypes, even when in the same environment. Traditionally, "bet-hedging" in fluctuating environments is offered as the explanation for the evolution of phenotypic heterogeneity. However, there are an increasing number of examples of microbial populations that display phenotypic heterogeneity in stable environments. Here we present an evolutionary model of phenotypic heterogeneity of microbial metabolism and a resultant theory for the evolution of phenotypic versus genetic specialization. We use two-dimensional adaptive dynamics to track the evolution of the population phenotype distribution of the expression of two metabolic processes with a concave trade-off. Rather than assume a Gaussian phenotype distribution, we use a Beta distribution that is capable of describing genotypes that manifest as individuals with two distinct phenotypes. Doing so, we find that environmental variation is not a necessary condition for the evolution of phenotypic heterogeneity, which can evolve as a form of specialization in a stable environment. There are two competing pressures driving the evolution of specialization: directional selection toward the evolution of phenotypic heterogeneity and disruptive selection toward genetically determined specialists. Because of the lack of a singular point in the two-dimensional adaptive dynamics and the fact that directional selection is a first order process, while disruptive selection is of second order, the evolution of phenotypic heterogeneity dominates and often precludes speciation. We find that branching, and therefore genetic specialization, occurs mainly under two conditions: the presence of a cost to maintaining a high phenotypic variance or when the effect of mutations is large. A cost to high phenotypic variance dampens the strength of selection toward phenotypic heterogeneity and, when sufficiently large, introduces a singular point into

  20. Bayesian semiparametric regression models to characterize molecular evolution

    Directory of Open Access Journals (Sweden)

    Datta Saheli

    2012-10-01

    Full Text Available Abstract Background Statistical models and methods that associate changes in the physicochemical properties of amino acids with natural selection at the molecular level typically do not take into account the correlations between such properties. We propose a Bayesian hierarchical regression model with a generalization of the Dirichlet process prior on the distribution of the regression coefficients that describes the relationship between the changes in amino acid distances and natural selection in protein-coding DNA sequence alignments. Results The Bayesian semiparametric approach is illustrated with simulated data and the abalone lysin sperm data. Our method identifies groups of properties which, for this particular dataset, have a similar effect on evolution. The model also provides nonparametric site-specific estimates for the strength of conservation of these properties. Conclusions The model described here is distinguished by its ability to handle a large number of amino acid properties simultaneously, while taking into account that such data can be correlated. The multi-level clustering ability of the model allows for appealing interpretations of the results in terms of properties that are roughly equivalent from the standpoint of molecular evolution.

  1. Long-term behaviour of concrete: development of operational model to predict the evolution of its containment performance. Application to cemented waste packages

    International Nuclear Information System (INIS)

    Peycelon, H.; Le Bescop, P.; Richet, C.; Adenot, F.

    2001-01-01

    In order to describe the main phenomena during different stages of cement waste packages life-time and to predict the long-term behaviour (containment performance) of concrete, coupled experiments and modelling studies are achieved. With respect to logical methodology, improvement of these studies is accomplished. Degradation of concrete in low mineralized, carbonated and sulfated water lead to an evolution of chemical characteristics (dissolution/precipitation of solid phases) and of transport properties which must be included or coupled in retention/transport modelling of radio nuclides to predict containment performance. (author)

  2. Time-dependent two-temperature chemically non-equilibrium modelling of high-power Ar-N2 pulse-modulated inductively coupled plasmas at atmospheric pressure

    International Nuclear Information System (INIS)

    Tanaka, Yasunori

    2006-01-01

    A time-dependent, two-dimensional, two-temperature and chemical non-equilibrium model was developed for high-power Ar-N 2 pulse-modulated inductively coupled plasmas (PMICPs) at atmospheric pressure. The high-power PMICP is a new technique for sustaining high-power induction plasmas. It can control the plasma temperature and radical densities in the time domain. The PMICP promotes non-equilibrium effects by a sudden application of electric field, even in the high-power density plasmas. The developed model accounts separately for the time-dependent energy conservation equations of electrons and heavy particles. This model also considers reaction heat effects and energy transfer between electrons and heavy particles as well as enthalpy flow resulting from diffusion caused by the particle density gradient. Chemical non-equilibrium effects are also taken into account by solving time-dependent mass conservation equations for each particle, considering diffusion, convection and net production terms resulting from 30 chemical reactions. Transport and thermodynamic properties of Ar-N 2 plasmas are calculated self-consistently using the first order approximation of the Chapman-Enskog method at each position and iteration using the local particle composition, heavy particle temperature and electron temperature. This model is useful to discuss time evolution in temperature, gas flow fields and distribution of chemical species

  3. Overdeepening development in a glacial landscape evolution model with quarrying

    DEFF Research Database (Denmark)

    Ugelvig, Sofie Vej; Egholm, D.L.; Iverson, Neal R.

    In glacial landscape evolution models, subglacial erosion rates are often related to basal sliding or ice discharge by a power-law. This relation can be justified when considering bed abrasion, where rock debris transported in the basal ice drives erosion. However, the relation is not well...... supported when considering models for quarrying of rock blocks from the bed. Field observations indicate that the principal mechanism of glacial erosion is quarrying, which emphasize the importance of a better way of implementing erosion by quarrying in glacial landscape evolution models. Iverson (2012...... around the obstacles. The erosion rate is quantified by considering the likelihood of rock fracturing on topographic bumps. The model includes a statistical treatment of the bedrock weakness, which is neglected in previous quarrying models. Sliding rate, effective pressure, and average bedslope...

  4. Multi-Scale Modeling of Microstructural Evolution in Structural Metallic Systems

    Science.gov (United States)

    Zhao, Lei

    Metallic alloys are a widely used class of structural materials, and the mechanical properties of these alloys are strongly dependent on the microstructure. Therefore, the scientific design of metallic materials with superior mechanical properties requires the understanding of the microstructural evolution. Computational models and simulations offer a number of advantages over experimental techniques in the prediction of microstructural evolution, because they can allow studies of microstructural evolution in situ, i.e., while the material is mechanically loaded (meso-scale simulations), and bring atomic-level insights into the microstructure (atomistic simulations). In this thesis, we applied a multi-scale modeling approach to study the microstructural evolution in several metallic systems, including polycrystalline materials and metallic glasses (MGs). Specifically, for polycrystalline materials, we developed a coupled finite element model that combines phase field method and crystal plasticity theory to study the plasticity effect on grain boundary (GB) migration. Our model is not only coupled strongly (i.e., we include plastic driving force on GB migration directly) and concurrently (i.e., coupled equations are solved simultaneously), but also it qualitatively captures such phenomena as the dislocation absorption by mobile GBs. The developed model provides a tool to study the microstructural evolution in plastically deformed metals and alloys. For MGs, we used molecular dynamics (MD) simulations to investigate the nucleation kinetics in the primary crystallization in Al-Sm system. We calculated the time-temperature-transformation curves for low Sm concentrations, from which the strong suppressing effect of Sm solute on Al nucleation and its influencing mechanism are revealed. Also, through the comparative analysis of both Al attachment and Al diffusion in MGs, it has been found that the nucleation kinetics is controlled by interfacial attachment of Al, and that

  5. Universal sequence replication, reversible polymerization and early functional biopolymers: a model for the initiation of prebiotic sequence evolution.

    Directory of Open Access Journals (Sweden)

    Sara Imari Walker

    Full Text Available Many models for the origin of life have focused on understanding how evolution can drive the refinement of a preexisting enzyme, such as the evolution of efficient replicase activity. Here we present a model for what was, arguably, an even earlier stage of chemical evolution, when polymer sequence diversity was generated and sustained before, and during, the onset of functional selection. The model includes regular environmental cycles (e.g. hydration-dehydration cycles that drive polymers between times of replication and functional activity, which coincide with times of different monomer and polymer diffusivity. Template-directed replication of informational polymers, which takes place during the dehydration stage of each cycle, is considered to be sequence-independent. New sequences are generated by spontaneous polymer formation, and all sequences compete for a finite monomer resource that is recycled via reversible polymerization. Kinetic Monte Carlo simulations demonstrate that this proposed prebiotic scenario provides a robust mechanism for the exploration of sequence space. Introduction of a polymer sequence with monomer synthetase activity illustrates that functional sequences can become established in a preexisting pool of otherwise non-functional sequences. Functional selection does not dominate system dynamics and sequence diversity remains high, permitting the emergence and spread of more than one functional sequence. It is also observed that polymers spontaneously form clusters in simulations where polymers diffuse more slowly than monomers, a feature that is reminiscent of a previous proposal that the earliest stages of life could have been defined by the collective evolution of a system-wide cooperation of polymer aggregates. Overall, the results presented demonstrate the merits of considering plausible prebiotic polymer chemistries and environments that would have allowed for the rapid turnover of monomer resources and for

  6. Energy price slump and policy response in the coal-chemical industry district: A case study of Ordos with a system dynamics model

    International Nuclear Information System (INIS)

    Wang, Delu; Ma, Gang; Song, Xuefeng; Liu, Yun

    2017-01-01

    We employ system dynamics method towards a coal-chemical industry district economy evolution model, using coal industry, the coal-chemical industry, their downstream industries, and the manufacture-related service industry. Moreover, we construct energy price and policy response scenarios based on Ordos’ management experience. The results show that the energy price slump had a negative impact on the overall economic development of the coal-chemical industry district, despite promoting non-resource industries. Furthermore, policies had different effects on the industry's output value and profit. In the long-term, developing alternative industries (AI) helps increase the industrial output value and profit. Decreasing value added tax (VAT) has immediate results and a distinctive effect on industrial short-term production value and profit, its long-term effect being limited. The effect of production limit (PL) on industrial profit is stronger than output value, and financial support (FS) is more conducive to improve the latter. However, coal mining and coal-chemical loan increases decrease the gross industrial profit level. Technology innovation (TI) has the best individual policy overall effect on production value and profits. Furthermore, the simultaneous implementation of PL, TI and AI can generate the synergy effect for each of them. And the simultaneous implementation of VAT and one or couple of other policies will generate the crowding-out effect both for VAT and other policies. - Highlights: • A system dynamics model of the coal-chemical industry district economy evolution in Ordos is constructed. • The impact of coal and oil prices slump on the output value and profit of each industry is revealed. • The differences in the effects especially cumulative effects of different response policies are clarified. • The crowding-out and synergy effects of policy implementation are analyzed.

  7. ENGINEERED BARRIER SYSTEM: PHYSICAL AND CHEMICAL ENVIRONMENT

    Energy Technology Data Exchange (ETDEWEB)

    R. Jarek

    2004-11-23

    The purpose of this report is to describe the evolution of the physical and chemical environmental conditions within the waste emplacement drifts of the repository, including the drip shield and waste package surfaces. The abstraction model is used in the total system performance assessment for the license application (TSPA LA) to assess the performance of the engineered barrier system and the waste form. This report develops and documents a set of these abstraction-level models that describe the engineered barrier system physical and chemical environment. Where possible, these models use information directly from other reports as input, which promotes integration among process models used for TSPA-LA. Specific tasks and activities of modeling the physical and chemical environment are included in ''Technical Work Plan for: Near-Field Environment and Transport In-Drift Geochemistry Model Report Integration'' (BSC 2004 [DIRS 171156], Section 1.2.2). As described in the technical work plan, the development of this report is coordinated with the development of other engineered barrier system reports.

  8. ENGINEERED BARRIER SYSTEM: PHYSICAL AND CHEMICAL ENVIRONMENT

    Energy Technology Data Exchange (ETDEWEB)

    G.H. Nieder-Westermann

    2005-04-07

    The purpose of this report is to describe the evolution of the physical and chemical environmental conditions within the waste emplacement drifts of the repository, including the drip shield and waste package surfaces. The abstraction model is used in the total system performance assessment for the license application (TSPA LA) to assess the performance of the engineered barrier system and the waste form. This report develops and documents a set of these abstraction-level models that describe the engineered barrier system physical and chemical environment. Where possible, these models use information directly from other reports as input, which promotes integration among process models used for TSPA-LA. Specific tasks and activities of modeling the physical and chemical environment are included in ''Technical Work Plan for: Near-Field Environment and Transport In-Drift Geochemistry Model Report Integration'' (BSC 2004 [DIRS 171156], Section 1.2.2). As described in the technical work plan, the development of this report is coordinated with the development of other engineered barrier system reports.

  9. Modeling release of chemicals from multilayer materials into food

    Directory of Open Access Journals (Sweden)

    Huang Xiu-Ling

    2016-01-01

    Full Text Available The migration of chemicals from materials into food is predictable by various mathematical models. In this article, a general mathematical model is developed to quantify the release of chemicals through multilayer packaging films based on Fick's diffusion. The model is solved numerically to elucidate the effects of different diffusivity values of different layers, distribution of chemical between two adjacent layers and between material and food, mass transfer at the interface of material and food on the migration process.

  10. Polarographic validation of chemical speciation models

    International Nuclear Information System (INIS)

    Duffield, J.R.; Jarratt, J.A.

    2001-01-01

    It is well established that the chemical speciation of an element in a given matrix, or system of matrices, is of fundamental importance in controlling the transport behaviour of the element. Therefore, to accurately understand and predict the transport of elements and compounds in the environment it is a requirement that both the identities and concentrations of trace element physico-chemical forms can be ascertained. These twin requirements present the analytical scientist with considerable challenges given the labile equilibria, the range of time scales (from nanoseconds to years) and the range of concentrations (ultra-trace to macro) that may be involved. As a result of this analytical variability, chemical equilibrium modelling has become recognised as an important predictive tool in chemical speciation analysis. However, this technique requires firm underpinning by the use of complementary experimental techniques for the validation of the predictions made. The work reported here has been undertaken with the primary aim of investigating possible methodologies that can be used for the validation of chemical speciation models. However, in approaching this aim, direct chemical speciation analyses have been made in their own right. Results will be reported and analysed for the iron(II)/iron(III)-citrate proton system (pH 2 to 10; total [Fe] = 3 mmol dm -3 ; total [citrate 3- ] 10 mmol dm -3 ) in which equilibrium constants have been determined using glass electrode potentiometry, speciation is predicted using the PHREEQE computer code, and validation of predictions is achieved by determination of iron complexation and redox state with associated concentrations. (authors)

  11. Chemical evolution of the Galactic bulge as traced by microlensed dwarf and subgiant stars: II. Ages, metallicities, detailed elemental abundances, and connections to the Galactic thick disc

    NARCIS (Netherlands)

    Bensby, T.; Feltzing, S.; Johnson, J.A.; Gould, A.; Adén, D.; Asplund, M.; Meléndez, J.; Gal-Yam, A.; Lucatello, S.; Sana, H.; Sumi, T.; Miyake, N.; Suzuki, D.; Han, C.; Bond, I.; Udalski, A.

    2010-01-01

    Context. The Bulge is the least understood major stellar population of the Milky Way. Most of what we know about the formation and evolution of the Bulge comes from bright giant stars. The underlying assumption that giants represent all the stars, and accurately trace the chemical evolution of a

  12. Chemical model reduction under uncertainty

    KAUST Repository

    Malpica Galassi, Riccardo; Valorani, Mauro; Najm, Habib N.; Safta, Cosmin; Khalil, Mohammad; Ciottoli, Pietro P.

    2017-01-01

    A general strategy for analysis and reduction of uncertain chemical kinetic models is presented, and its utility is illustrated in the context of ignition of hydrocarbon fuel–air mixtures. The strategy is based on a deterministic analysis

  13. Bayesian molecular design with a chemical language model

    Science.gov (United States)

    Ikebata, Hisaki; Hongo, Kenta; Isomura, Tetsu; Maezono, Ryo; Yoshida, Ryo

    2017-04-01

    The aim of computational molecular design is the identification of promising hypothetical molecules with a predefined set of desired properties. We address the issue of accelerating the material discovery with state-of-the-art machine learning techniques. The method involves two different types of prediction; the forward and backward predictions. The objective of the forward prediction is to create a set of machine learning models on various properties of a given molecule. Inverting the trained forward models through Bayes' law, we derive a posterior distribution for the backward prediction, which is conditioned by a desired property requirement. Exploring high-probability regions of the posterior with a sequential Monte Carlo technique, molecules that exhibit the desired properties can computationally be created. One major difficulty in the computational creation of molecules is the exclusion of the occurrence of chemically unfavorable structures. To circumvent this issue, we derive a chemical language model that acquires commonly occurring patterns of chemical fragments through natural language processing of ASCII strings of existing compounds, which follow the SMILES chemical language notation. In the backward prediction, the trained language model is used to refine chemical strings such that the properties of the resulting structures fall within the desired property region while chemically unfavorable structures are successfully removed. The present method is demonstrated through the design of small organic molecules with the property requirements on HOMO-LUMO gap and internal energy. The R package iqspr is available at the CRAN repository.

  14. QA issues for site hydrochemical data used for groundwater evolution models

    Energy Technology Data Exchange (ETDEWEB)

    Savage, D. [Quintessa Ltd., Nottingham (United Kingdom); Miller, B. [QuantiSci Ltd., Melton Mowbray (United Kingdom); Sasamoto, Hiroshi; Yui, Mikazu [Japan Nuclear Cycle Development Inst., Tokai Works, Tokai, Ibaraki (Japan)

    1999-06-01

    Groundwater data used for modelling site or repository evolution need to be assessed for their quality and whether they are 'fit for purpose', prior to utilization. This report discuss factors and issues which impinge upon the quality of such data. It is recommended that geochemical modelleres: are aware of how groundwater samples were collected, whether during drilling, during hydraulic testing, or thereafter, by in-situ measurement, pumped from boreholes, or by pressurised sampler; are aware of what procedures (if any) were used to 'correct' samples for drill fluid contamination and what errors were associated with those methods; are aware of whether samples were subject to de-pressurisation during sampling, and whether geochemical modelling techniques were applied to correct the compositions of samples for that process; request different measures of redox activity (e.g., electrode measurements of Eh, concentrations of different redox-sensitive aqueous species) to be applied to key groundwater samples to investigate the extent of redox equilibrium; are aware of how groundwater samples were filtered and preserved for off-site analysis; ensure that adequate methods of groundwater filtration (< 0.1 {mu}m) and chemical analysis are applied to ensure accurate and reproducible analyses for dissolved aluminum at low levels of concentration (generally less than 0.2 mg/L); are aware of elemental errors and detection limits in chemical analysis of groundwater samples and assess the quality of groundwater analyses via ion exchange balances and via a comparison of measured and calculated values for total dissolved solids contents; ensure that detailed mineralogical analysis is carried out on rock samples from locations where key groundwater samples have been extracted. (author)

  15. QA issues for site hydrochemical data used for groundwater evolution models

    International Nuclear Information System (INIS)

    Savage, D.; Miller, B.; Sasamoto, Hiroshi; Yui, Mikazu

    1999-06-01

    Groundwater data used for modelling site or repository evolution need to be assessed for their quality and whether they are 'fit for purpose', prior to utilization. This report discuss factors and issues which impinge upon the quality of such data. It is recommended that geochemical modelleres: are aware of how groundwater samples were collected, whether during drilling, during hydraulic testing, or thereafter, by in-situ measurement, pumped from boreholes, or by pressurised sampler; are aware of what procedures (if any) were used to 'correct' samples for drill fluid contamination and what errors were associated with those methods; are aware of whether samples were subject to de-pressurisation during sampling, and whether geochemical modelling techniques were applied to correct the compositions of samples for that process; request different measures of redox activity (e.g., electrode measurements of Eh, concentrations of different redox-sensitive aqueous species) to be applied to key groundwater samples to investigate the extent of redox equilibrium; are aware of how groundwater samples were filtered and preserved for off-site analysis; ensure that adequate methods of groundwater filtration (< 0.1 μm) and chemical analysis are applied to ensure accurate and reproducible analyses for dissolved aluminum at low levels of concentration (generally less than 0.2 mg/L); are aware of elemental errors and detection limits in chemical analysis of groundwater samples and assess the quality of groundwater analyses via ion exchange balances and via a comparison of measured and calculated values for total dissolved solids contents; ensure that detailed mineralogical analysis is carried out on rock samples from locations where key groundwater samples have been extracted. (author)

  16. Multi-scale modeling for sustainable chemical production.

    Science.gov (United States)

    Zhuang, Kai; Bakshi, Bhavik R; Herrgård, Markus J

    2013-09-01

    With recent advances in metabolic engineering, it is now technically possible to produce a wide portfolio of existing petrochemical products from biomass feedstock. In recent years, a number of modeling approaches have been developed to support the engineering and decision-making processes associated with the development and implementation of a sustainable biochemical industry. The temporal and spatial scales of modeling approaches for sustainable chemical production vary greatly, ranging from metabolic models that aid the design of fermentative microbial strains to material and monetary flow models that explore the ecological impacts of all economic activities. Research efforts that attempt to connect the models at different scales have been limited. Here, we review a number of existing modeling approaches and their applications at the scales of metabolism, bioreactor, overall process, chemical industry, economy, and ecosystem. In addition, we propose a multi-scale approach for integrating the existing models into a cohesive framework. The major benefit of this proposed framework is that the design and decision-making at each scale can be informed, guided, and constrained by simulations and predictions at every other scale. In addition, the development of this multi-scale framework would promote cohesive collaborations across multiple traditionally disconnected modeling disciplines to achieve sustainable chemical production. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. State parameter-based modelling of microstructure evolution in micro-alloyed steel during hot forming

    International Nuclear Information System (INIS)

    Buken, H; Kozeschnik, E

    2016-01-01

    In steel production, thermo-mechanical treatment at elevated temperatures is an inevitable step for controlling the microstructure and, thus, the mechanical-technological properties of the final product. One of the main goals in modelling microstructure evolution is the prediction of progress and interaction of hardening and softening mechanism at temperatures, where reheating, hot rolling, finish rolling and coiling are typically carried out. The main mechanisms that need to be accounted for are precipitation, grain growth, solute drag, recovery, recrystallization and phase transformation, which are to be described as functions of temperature, external loading and chemical composition of the material. In the present work, we present a new approach for dealing with these problems and apply it to the thermal and mechanical loading of microalloyed steel. Within this model, we quantitatively predict, for instance, the phenomenon of recrystallization stop in the presence of precipitation. The computational treatment is verified against experimental data from literature, where good agreement is achieved. (paper)

  18. The Chemical Composition of Mercury

    OpenAIRE

    Nittler, Larry R.; Chabot, Nancy L.; Grove, Timothy L.; Peplowski, Patrick N.

    2017-01-01

    The chemical composition of a planetary body reflects its starting conditions modified by numerous processes during its formation and geological evolution. Measurements by X-ray, gamma-ray, and neutron spectrometers on the MESSENGER spacecraft revealed Mercury's surface to have surprisingly high abundances of the moderately volatile elements sodium, sulfur, potassium, chlorine, and thorium, and a low abundance of iron. This composition rules out some formation models for which high temperatur...

  19. Evolution dynamics modeling and simulation of logistics enterprise's core competence based on service innovation

    Science.gov (United States)

    Yang, Bo; Tong, Yuting

    2017-04-01

    With the rapid development of economy, the development of logistics enterprises in China is also facing a huge challenge, especially the logistics enterprises generally lack of core competitiveness, and service innovation awareness is not strong. Scholars in the process of studying the core competitiveness of logistics enterprises are mainly from the perspective of static stability, not from the perspective of dynamic evolution to explore. So the author analyzes the influencing factors and the evolution process of the core competence of logistics enterprises, using the method of system dynamics to study the cause and effect of the evolution of the core competence of logistics enterprises, construct a system dynamics model of evolution of core competence logistics enterprises, which can be simulated by vensim PLE. The analysis for the effectiveness and sensitivity of simulation model indicates the model can be used as the fitting of the evolution process of the core competence of logistics enterprises and reveal the process and mechanism of the evolution of the core competence of logistics enterprises, and provide management strategies for improving the core competence of logistics enterprises. The construction and operation of computer simulation model offers a kind of effective method for studying the evolution of logistics enterprise core competence.

  20. Bayesian nonparametric clustering in phylogenetics: modeling antigenic evolution in influenza.

    Science.gov (United States)

    Cybis, Gabriela B; Sinsheimer, Janet S; Bedford, Trevor; Rambaut, Andrew; Lemey, Philippe; Suchard, Marc A

    2018-01-30

    Influenza is responsible for up to 500,000 deaths every year, and antigenic variability represents much of its epidemiological burden. To visualize antigenic differences across many viral strains, antigenic cartography methods use multidimensional scaling on binding assay data to map influenza antigenicity onto a low-dimensional space. Analysis of such assay data ideally leads to natural clustering of influenza strains of similar antigenicity that correlate with sequence evolution. To understand the dynamics of these antigenic groups, we present a framework that jointly models genetic and antigenic evolution by combining multidimensional scaling of binding assay data, Bayesian phylogenetic machinery and nonparametric clustering methods. We propose a phylogenetic Chinese restaurant process that extends the current process to incorporate the phylogenetic dependency structure between strains in the modeling of antigenic clusters. With this method, we are able to use the genetic information to better understand the evolution of antigenicity throughout epidemics, as shown in applications of this model to H1N1 influenza. Copyright © 2017 John Wiley & Sons, Ltd. Copyright © 2017 John Wiley & Sons, Ltd.

  1. Investigation of the evolution of atmospheric particles with integration of the stochastic particle-resolved model partmc-mosaic and atmospheric measurements

    Science.gov (United States)

    Tian, Jian

    With the recently-developed particle-resolved model PartMC-MOSAIC, the mixing state and other physico-chemical properties of individual aerosol particles can be tracked as the particles undergo aerosol aging processes. However, existing PartMC-MOSAIC applications have mainly been based on idealized scenarios, and a link to real atmospheric measurement has not yet been established. In this thesis, we extend the capability of PartMC-MOSAIC and apply the model framework to three distinct scenarios with different environmental conditions to investigate the physical and chemical aging of aerosols in those environments. The first study is to investigate the evolution of particle mixing state and cloud condensation nuclei (CCN) activation properties in a ship plume. Comparisons of our results with observations from the QUANTIFY Study in 2007 in the English channel and the Gulf of Biscay showed that the model was able to reproduce the observed evolution of total number concentration and the vanishing of the nucleation mode consisting of sulfate particles. Further process analysis revealed that during the first hour after emission, dilution reduced the total number concentration by four orders of magnitude, while coagulation reduced it by an additional order of magnitude. Neglecting coagulation resulted in an overprediction of more than one order of magnitude in the number concentration of particles smaller than 40 nm at a plume age of 100 s. Coagulation also significantly altered the mixing state of the particles, leading to a continuum of internal mixtures of sulfate and black carbon. The impact of condensation on CCN concentrations depended on the supersaturation threshold at which CCN activity was evaluated. Nucleation was observed to have a limited impact on the CCN concentration in the ship plume we studied, but was sensitive to formation rates of secondary aerosol. For the second study we adapted PartMC to represent the aerosol evolution in an aerosol chamber, with

  2. From chemical mapping to pressure temperature deformation micro-cartography: mineralogical evolution and mass transport in thermo-mechanic disequilibrium systems: application to meta-pelites and confinement nuclear waste materials; De l'imagerie chimique a la micro-cartographie Pression-Temperature-Deformation: evolution mineralogique et transport de matiere dans des systemes en desequilibre thermomecanique. Applications aux metapelites et aux materiaux de stockage de dechets radioactifs

    Energy Technology Data Exchange (ETDEWEB)

    Andrade, V. de

    2006-03-15

    The mineralogical composition of metamorphic rocks or industrial materials evolves when they are submitted to thermomechanical disequilibria, i.e. a spatial or temporal pressure and temperature evolution, or chemical disequilibria as variations in redox conditions, pH... For example, during low temperature metamorphic processes, rocks re-equilibrate only partially, and thus record locally thermodynamic equilibria increasing so the spatial chemical heterogeneities. Understanding the P-T evolution of such systems and deciphering modalities of their mineralogical transformation imply to recognize and characterize the size of these local 'paleo-equilibria', and so to have a spatial chemical information at least in 2 dimensions. In order to get this information, microprobe X-ray fluorescence maps have been used. Computer codes have been developed with Matlab to quantify these maps in view of thermo-barometric estimations. In this way, P-T maps of mineral crystallisation were produced using the multi-equilibria thermodynamic technique. Applications on two meta-pelites from the Sambagawa blue-schist belt (Japan) and from the Caledonian eclogitic zone in Spitsbergen, show that quantitative chemical maps are a powerful tool to retrieve the metamorphic history of rocks. From these chemical maps have been derived maps of P-T-time-redox-deformation that allow to characterize P-T conditions of minerals formation, and so, the P-T path of the sample, the oxidation state of iron in the chlorite phase. As a result, we underline the relation between deformation and crystallisation, and propose a relative chronology of minerals crystallisation and deformations. The Fe{sup 3+} content map in chlorite calculated by thermodynamic has also been validated by a {mu}-XANES mapping at the iron K-edge measured at the ESRF (ID24) using an innovative method. Another application relates to an experimental study of clay materials, main components of an analogical model of a nuclear

  3. Observational constraints from models of close binary evolution

    International Nuclear Information System (INIS)

    Greve, J.P. de; Packet, W.

    1984-01-01

    The evolution of a system of 9 solar masses + 5.4 solar masses is computed from Zero Age Main Sequence through an early case B of mass exchange, up to the second phase of mass transfer after core helium burning. Both components are calculated simultaneously. The evolution is divided into several physically different phases. The characteristics of the models in each of these phases are transformed into corresponding 'observable' quantities. The outlook of the system for photometric observations is discussed, for an idealized case. The influence of the mass of the loser and the initial mass ratio is considered. (Auth.)

  4. Development of a global 1-D chemically radiatively coupled model and an introduction to the development of a chemically coupled General Circulation Model

    International Nuclear Information System (INIS)

    Akiyoshi, H.

    1997-01-01

    A global one-dimensional, chemically and radiatively coupled model has been developed. The basic concept of the coupled model, definition of globally averaged zenith angles, the formulation of the model chemistry, radiation, the coupled processes, and profiles and diurnal variations of temperature and chemical species at a normal steady state are presented. Furthermore, a suddenly doubled CO 2 experiment and a Pinatubo aerosol increase experiment were performed with the model. The time scales of variations in ozone and temperature in the lower stratosphere of the coupled system in the doubled CO 2 experiment was long, due to a feedback process among ultra violet radiation, O(1D), NO y , NO x , and O 3 . From the Pinatubo aerosol experiment, a delay of maximum ozone decrease from the maximum aerosol loading is shown and discussed. Developments of 3-D chemical models with coupled processes are briefly described, and the ozone distribution from the first version of the 3-D model are presented. Chemical model development in National Institute for Environmental Studies (NIES) are briefly described. (author)

  5. Radiation-induced chemical evolution of glycine to (Gly)2, (Gly)3, and (Gly)4

    International Nuclear Information System (INIS)

    Matsui, T.; Izumi, Y.; Kamohara, M.; Nakagawa, K.; Yokoya, A.

    2006-01-01

    Recently amino acids were detected from some meteorites. Since these amino acids were found after hydrolysis, some oligopeptides were possibly formed in space. A simulation experiment of chemical evolution from Glycine (Gly) to Glycylglycine ((Gly)2) was reported by Kaneko et al. In this work, we irradiated (Gly)2 with 8 eV vacuum ultraviolet photons or with 530 eV soft X-ray photons and examined absolute values of quantum yield of radiation-induced chemical evolution from Gly2 to Glycylglycylglycine ((Gly)3) and Glycylglycylglycylglycine ((Gly)4). Thin films of (Gly)2 were prepared on quartz plate or CuBe plate with a vacuum evaporation technique. These samples were irradiated by 8 eV photons from a Xe 2 * excimer lamp or by 530 eV soft X-ray photons at SPring-8 Synchrotron Radiation Facility. Irradiated samples were analyzed with a high performance liquid chromatography HPLC. Decomposition of (Gly)2 and production of Gly, (Gly)3 and (Gly)4 were observed. Quantum yield Y was defined to be N = Y N 0 , where N is the number of produced or decomposed molecule, and N 0 is the number of (Gly)2 molecules excited by photons. Obtained results by 8 eV irradiation were summarized in Table 1. The similar magnitude of decomposition of (Gly)2 may show that yield of the primary breaking reaction upon photo-excitation is of similar magnitude. It should be noted that (Gly)3 and (Gly)4 was produced by irradiation with the yield of 10 -4 without any catalysis. For soft X-ray irradiation, yield of Gly was tentatively determined to be about 40. This largervalue than that for 8 eV irradiation may originate from large energy of incident soft X-ray photons just like a result reported by Simakov et al. We will discuss in detail at the conference. (authors)

  6. Engineered Barrier System: Physical and Chemical Environment

    Energy Technology Data Exchange (ETDEWEB)

    P. Dixon

    2004-04-26

    The conceptual and predictive models documented in this Engineered Barrier System: Physical and Chemical Environment Model report describe the evolution of the physical and chemical conditions within the waste emplacement drifts of the repository. The modeling approaches and model output data will be used in the total system performance assessment (TSPA-LA) to assess the performance of the engineered barrier system and the waste form. These models evaluate the range of potential water compositions within the emplacement drifts, resulting from the interaction of introduced materials and minerals in dust with water seeping into the drifts and with aqueous solutions forming by deliquescence of dust (as influenced by atmospheric conditions), and from thermal-hydrological-chemical (THC) processes in the drift. These models also consider the uncertainty and variability in water chemistry inside the drift and the compositions of introduced materials within the drift. This report develops and documents a set of process- and abstraction-level models that constitute the engineered barrier system: physical and chemical environment model. Where possible, these models use information directly from other process model reports as input, which promotes integration among process models used for total system performance assessment. Specific tasks and activities of modeling the physical and chemical environment are included in the technical work plan ''Technical Work Plan for: In-Drift Geochemistry Modeling'' (BSC 2004 [DIRS 166519]). As described in the technical work plan, the development of this report is coordinated with the development of other engineered barrier system analysis model reports.

  7. Nano-scale chemical evolution in a proton-and neutron-irradiated Zr alloy

    Energy Technology Data Exchange (ETDEWEB)

    Harte, Allan, E-mail: allan.harte@manchester.ac.uk [The University of Manchester, Oxford Road, Manchester, M13 9PL (United Kingdom); Topping, M.; Frankel, P. [The University of Manchester, Oxford Road, Manchester, M13 9PL (United Kingdom); Jädernäs, D. [Studsvik Nuclear AB, SE 611 82, Nyköping (Sweden); Romero, J. [Westinghouse Electric Company, Columbia, SC (United States); Hallstadius, L. [Westinghouse Electric Sweden AB, SE 72163 Västerås (Sweden); Darby, E.C. [Rolls Royce Plc., Nuclear Materials, Derby (United Kingdom); Preuss, M. [The University of Manchester, Oxford Road, Manchester, M13 9PL (United Kingdom)

    2017-04-15

    Proton-and neutron-irradiated Zircaloy-2 are compared in terms of the nano-scale chemical evolution within second phase particles (SPPs) Zr(Fe,Cr){sub 2} and Zr{sub 2}(Fe,Ni). This is accomplished through ultra-high spatial resolution scanning transmission electron microscopy and the use of energy-dispersive X-ray spectroscopic methods. Fe-depletion is observed from both SPP types after irradiation with both irradiative species, but is heterogeneous in the case of Zr(Fe,Cr){sub 2}, predominantly from the edge region, and homogeneously in the case of Zr{sub 2}(Fe,Ni). Further, there is evidence of a delay in the dissolution of the Zr{sub 2}(Fe,Ni) SPP with respect to the Zr(Fe,Cr){sub 2}. As such, SPP dissolution results in matrix supersaturation with solute under both irradiative species and proton irradiation is considered well suited to emulate the effects of neutron irradiation in this context. The mechanisms of solute redistribution processes from SPPs and the consequences for irradiation-induced growth phenomena are discussed. - Highlights: •Protons emulate the effects of neutron irradiation in the evolution of chemistry and morphology of second phase particles. •Detailed energy-dispersive X-ray spectroscopy reveals heterogeneity in Zr-Fe-Cr SPPs both before and after irradiation. •Zr-Fe-Ni SPPs are delayed in irradiation-induced dissolution due to their better self-solubility with respect to Zr-Fe-Cr.

  8. Kinematic evolution of fold and thrust belts. Insights from experimental modeling

    International Nuclear Information System (INIS)

    Ueta, Keiichi

    2011-01-01

    Physical experiments were performed to gain a better understanding on the kinematic evolution of fold and thrust belts. The present study focuses on deformation of sedimentary cover caused by thrust and reverse movements along the basement fault. Our physical models comprise dry quartz sand representing brittle sedimentary rock and viscous silicone polymer representing overpressured mudstone. Computerized X-ray tomography was applied to the experiments to analyze the kinematic evolution of fold and thrust belts. In the sand models, the width of deformation zone above thrust was wider than that above reverse fault, because back thrust developed on the hanging wall of reverse fault. Within the physical models composed of dry sand and silicone polymer, minor folds and thrusts with minor displacement developed on the footwall of the major monoclinal flexure. These results compare well with the geometry and kinematic evolution of the fold and thrust belts in Japan. (author)

  9. Modeling the microstructural evolution during constrained sintering

    DEFF Research Database (Denmark)

    Bjørk, Rasmus; Frandsen, Henrik Lund; Tikare, V.

    A numerical model able to simulate solid state constrained sintering of a powder compact is presented. The model couples an existing kinetic Monte Carlo (kMC) model for free sintering with a finite element (FE) method for calculating stresses on a microstructural level. The microstructural response...... to the stress field as well as the FE calculation of the stress field from the microstructural evolution is discussed. The sintering behavior of two powder compacts constrained by a rigid substrate is simulated and compared to free sintering of the same samples. Constrained sintering result in a larger number...

  10. The Updated BaSTI Stellar Evolution Models and Isochrones. I. Solar-scaled Calculations

    Science.gov (United States)

    Hidalgo, Sebastian L.; Pietrinferni, Adriano; Cassisi, Santi; Salaris, Maurizio; Mucciarelli, Alessio; Savino, Alessandro; Aparicio, Antonio; Silva Aguirre, Victor; Verma, Kuldeep

    2018-04-01

    We present an updated release of the BaSTI (a Bag of Stellar Tracks and Isochrones) stellar model and isochrone library for a solar-scaled heavy element distribution. The main input physics that have been changed from the previous BaSTI release include the solar metal mixture, electron conduction opacities, a few nuclear reaction rates, bolometric corrections, and the treatment of the overshooting efficiency for shrinking convective cores. The new model calculations cover a mass range between 0.1 and 15 M ⊙, 22 initial chemical compositions between [Fe/H] = ‑3.20 and +0.45, with helium to metal enrichment ratio dY/dZ = 1.31. The isochrones cover an age range between 20 Myr and 14.5 Gyr, consistently take into account the pre-main-sequence phase, and have been translated to a large number of popular photometric systems. Asteroseismic properties of the theoretical models have also been calculated. We compare our isochrones with results from independent databases and with several sets of observations to test the accuracy of the calculations. All stellar evolution tracks, asteroseismic properties, and isochrones are made available through a dedicated web site.

  11. Modeling the summertime evolution of sea-ice melt ponds

    DEFF Research Database (Denmark)

    Lüthje, Mikael; Feltham, D.L.; Taylor, P.D.

    2006-01-01

    We present a mathematical model describing the summer melting of sea ice. We simulate the evolution of melt ponds and determine area coverage and total surface ablation. The model predictions are tested for sensitivity to the melt rate of unponded ice, enhanced melt rate beneath the melt ponds...

  12. Thai students' mental model of chemical bonding

    Science.gov (United States)

    Sarawan, Supawadee; Yuenyong, Chokchai

    2018-01-01

    This Research was finding the viewing about concept of chemical bonding is fundamental to subsequent learning of various other topics related to this concept in chemistry. Any conceptions about atomic structures that students have will be shown their further learning. The purpose of this study is to interviews conceptions held by high school chemistry students about metallic bonding and to reveal mental model of atomic structures show according to the educational level. With this aim, the questionnaire prepared making use of the literature and administered for analysis about mental model of chemical bonding. It was determined from the analysis of answers of questionnaire the 10th grade, 11th grade and 12th grade students. Finally, each was shown prompts in the form of focus cards derived from curriculum material that showed ways in which the bonding in specific metallic substances had been depicted. Students' responses revealed that learners across all three levels prefer simple, realistic mental models for metallic bonding and reveal to chemical bonding.

  13. The Diversity of Chemical Composition: The Impact of Stellar Abundances on the Evolution of Stars and Habitable Zones

    Science.gov (United States)

    Truitt, Amanda R.; Young, Patrick A.

    2018-01-01

    I have investigated how stars of different mass and composition evolve, and how stellar evolution impacts the location of the habitable zone around a star. Current research into habitability of exoplanets focuses mostly on the concept of a “classical” HZ, the range of distances from a star over which liquid water could exist on a planet's surface. This is determined by the host star's luminosity and spectral characteristics; in order to gauge the habitability potential of a given system, both the evolutionary history and the detailed chemical characterization of the host star must be considered. With the ever-accelerating discovery of new exoplanets, it is imperative to develop a better understanding of what factors play a role in creating “habitable” conditions of a planet. I will discuss how stellar evolution is integral to how we define the HZ, and how this work will apply to the search for Earth-like planets in the future.I have developed a catalog of stellar evolution models for Sun-like stars with variable compositions; masses range from 0.1-1.2 Msol (spectral types M4-F4) at scaled metallicities (Z) of 0.1-1.5 Zsol, and O/Fe, C/Fe, and Mg/Fe values of 0.44-2.28, 0.58-1.72, and 0.54-1.84, respectively. I use a spread in abundance values based on observations of variability in nearby stars. It is important to understand how specific elements, not just total Z, impacts stellar lifetime. Time-dependent HZ boundaries are calculated for each track. I have also created a grid of M-dwarfs, and I am currently working to estimate stellar activity vs. age for each model.This catalog is meant to characterize potential host stars of interest. I have explored how to use existing observational data (i.e. Hypatia Catalog) for a more robust comparison to my grid of theoretical models, and I will discuss a new statistical analysis of the catalog to further refine our definition of “continuous” habitability. This work is an important step to assess whether a planet

  14. THE CHEMICAL EVOLUTION OF THE MONOCEROS RING/GALACTIC ANTICENTER STELLAR STRUCTURE

    International Nuclear Information System (INIS)

    Chou Meiyin; Majewski, Steven R.; Patterson, Richard J.; Cunha, Katia; Smith, Verne V.; MartInez-Delgado, David

    2010-01-01

    The origin of the Galactic Anticenter Stellar Structure (GASS) or 'Monoceros Ring' - a low-latitude overdensity at the edge of the Galactic disk spanning at least the second and third Galactic quadrants-remains controversial. Models for the origin of GASS generally fall into scenarios where either it is a part (e.g., warp) of the Galactic disk or it represents tidal debris from the disruption of a Milky Way (MW) satellite galaxy. To further constrain models for the origin of GASS, we derive chemical abundance patterns from high-resolution spectra for 21 M giants spatially and kinematically identified with it. The abundances of the (mostly) α-element, titanium, and s-process elements, yttrium and lanthanum, for these GASS stars are found to be lower at the same [Fe/H] than those for MW stars, but similar to those of stars in the Sagittarius stream, other dwarf spheroidal galaxies, and the Large Magellanic Cloud. This demonstrates that GASS stars have a chemical enrichment history typical of dwarf galaxies-and unlike those of typical MW stars (at least MW stars near the Sun). Nevertheless, these abundance results cannot definitively rule out the possibility that GASS was dynamically created out of a previously formed, outer MW disk because ΛCDM-based structure formation models show that galactic disks grow outward by accretion of dwarf galaxies. On the other hand, the chemical patterns seen in GASS stars do provide striking verification that accretion of dwarf galaxies has indeed happened at the edge of the MW disk.

  15. CHEMICAL AND PHYSICAL CHARACTERIZATION OF COLLAPSING LOW-MASS PRESTELLAR DENSE CORES

    Energy Technology Data Exchange (ETDEWEB)

    Hincelin, U. [Department of Chemistry, University of Virginia, Charlottesville, VA 22904 (United States); Commerçon, B. [Ecole Normale Supérieure de Lyon, CRAL, UMR 5574 du CNRS, Université Lyon I, 46 Allée d’Italie, F-69364 Lyon cedex 07 (France); Wakelam, V.; Hersant, F.; Guilloteau, S. [Univ. Bordeaux, LAB, UMR 5804, F-33270, Floirac (France); Herbst, E., E-mail: ugo.hincelin@gmail.com [Departments of Chemistry and Astronomy, University of Virginia, Charlottesville, VA 22904 (United States)

    2016-05-01

    The first hydrostatic core, also called the first Larson core, is one of the first steps in low-mass star formation as predicted by theory. With recent and future high-performance telescopes, the details of these first phases are becoming accessible, and observations may confirm theory and even present new challenges for theoreticians. In this context, from a theoretical point of view, we study the chemical and physical evolution of the collapse of prestellar cores until the formation of the first Larson core, in order to better characterize this early phase in the star formation process. We couple a state-of-the-art hydrodynamical model with full gas-grain chemistry, using different assumptions for the magnetic field strength and orientation. We extract the different components of each collapsing core (i.e., the central core, the outflow, the disk, the pseudodisk, and the envelope) to highlight their specific physical and chemical characteristics. Each component often presents a specific physical history, as well as a specific chemical evolution. From some species, the components can clearly be differentiated. The different core models can also be chemically differentiated. Our simulation suggests that some chemical species act as tracers of the different components of a collapsing prestellar dense core, and as tracers of the magnetic field characteristics of the core. From this result, we pinpoint promising key chemical species to be observed.

  16. Cosmological evolution of the nitrogen abundance

    Science.gov (United States)

    Vangioni, Elisabeth; Dvorkin, Irina; Olive, Keith A.; Dubois, Yohan; Molaro, Paolo; Petitjean, Patrick; Silk, Joe; Kimm, Taysun

    2018-06-01

    The abundance of nitrogen in the interstellar medium is a powerful probe of star formation processes over cosmological time-scales. Since nitrogen can be produced both in massive and intermediate-mass stars with metallicity-dependent yields, its evolution is challenging to model, as evidenced by the differences between theoretical predictions and observations. In this work, we attempt to identify the sources of these discrepancies using a cosmic evolution model. To further complicate matters, there is considerable dispersion in the abundances from observations of damped Lyα absorbers (DLAs) at z ˜ 2-3. We study the evolution of nitrogen with a detailed cosmic chemical evolution model and find good agreement with these observations, including the relative abundances of (N/O) and (N/Si). We find that the principal contribution of nitrogen comes from intermediate-mass stars, with the exception of systems with the lowest N/H, where nitrogen production might possibly be dominated by massive stars. This last result could be strengthened if stellar rotation which is important at low metallicity can produce significant amounts of nitrogen. Moreover, these systems likely reside in host galaxies with stellar masses below 108.5 M⊙. We also study the origin of the observed dispersion in nitrogen abundances using the cosmological hydrodynamical simulations Horizon-AGN. We conclude that this dispersion can originate from two effects: difference in the masses of the DLA host galaxies, and difference in their position inside the galaxy.

  17. THE ORIGIN AND EVOLUTION OF THE HALO PN BoBn 1: FROM A VIEWPOINT OF CHEMICAL ABUNDANCES BASED ON MULTIWAVELENGTH SPECTRA

    International Nuclear Information System (INIS)

    Otsuka, Masaaki; Tajitsu, Akito; Hyung, Siek; Izumiura, Hideyuki

    2010-01-01

    We have performed a comprehensive chemical abundance analysis of the extremely metal-poor ([Ar/H] -6 M sun . The photoionization models built with non-LTE theoretical stellar atmospheres indicate that the progenitor was a 1-1.5 M sun star that would evolve into a white dwarf with an ∼0.62 M sun core mass and ∼0.09 M sun ionized nebula. We have measured a heliocentric radial velocity of +191.6 ±1.3 km s -1 and expansion velocity 2V exp of 40.5 ± 3.3 km s -1 from an average over 300 lines. The derived elemental abundances have been reviewed from the standpoint of theoretical nucleosynthesis models. It is likely that the elemental abundances except N could be explained either by a 1.5 M sun single star model or by a binary model composed of 0.75 M sun + 1.5 M sun stars. Careful examination implies that BoBn 1 has evolved from a 0.75 M sun + 1.5 M sun binary and experienced coalescence during the evolution to become a visible PN, similar to the other extremely metal-poor halo PN, K 648 in M 15.

  18. Nucleosynthesis and the Inhomogeneous Chemical Evolution of the Carina Dwarf Galaxy

    NARCIS (Netherlands)

    Venn, Kim A.; Shetrone, Matthew D.; Irwin, Mike J.; Hill, Vanessa; Jablonka, Pascale; Tolstoy, Eline; Lemasle, Bertrand; Divell, Mike; Starkenburg, Else; Letarte, Bruno; Baldner, Charles; Battaglia, Giuseppina; Helmi, Amina; Kaufer, Andreas; Primas, Francesca

    2012-01-01

    The detailed abundances of 23 chemical elements in nine bright red giant branch stars in the Carina dwarf spheroidal galaxy are presented based on high-resolution spectra gathered at the Very Large Telescope (VLT) and Magellan telescopes. A spherical model atmospheres analysis is applied using

  19. Communicative Modelling of Cultural Transmission and Evolution Through a Holographic Cognition Model

    Directory of Open Access Journals (Sweden)

    Ambjörn Naeve

    2012-12-01

    Full Text Available This article presents communicative ways to model the transmission and evolution of the processes and artefacts of a culture as the result of ongoing interactions between its members - both at the tacit and the explicit level. The purpose is not to model the entire cultural process, but to provide semantically rich “conceptual placeholders” for modelling any cultural activity that is considered important enough within a certain context. The general purpose of communicative modelling is to create models that improve the quality of communication between people. In order to capture the subjective aspects of Gregory Bateson’s definition of information as “a difference that makes a difference,” the article introduces a Holographic Cognition Model that uses optical holography as an analogy for human cognition, with the object beam of holography corresponding to the first difference (the situation that the cognitive agent encounters, and the reference beam of holography corresponding to the subjective experiences and biases that the agent brings to the situation, and which makes the second difference (the interference/interpretation pattern unique for each agent. By combining the HCM with a semantically rich and recursive form of process modelling, based on the SECI-theory of knowledge creation, we arrive at way to model the cultural transmission and evolution process that is consistent with the Unified Theory of Information (the Triple-C model with its emphasis on intra-, inter- and supra-actions.

  20. Developing, choosing and using landscape evolution models to inform field-based landscape reconstruction studies : Developing, choosing and using landscape evolution models

    NARCIS (Netherlands)

    Temme, A.j.a.m.; Armitage, J.; Attal, M.; Van Gorp, W.; Coulthard, T.j.; Schoorl, J.m.

    2017-01-01

    Landscape evolution models (LEMs) are an increasingly popular resource for geomorphologists as they can operate as virtual laboratories where the implications of hypotheses about processes over human to geological timescales can be visualized at spatial scales from catchments to mountain ranges.

  1. Coastal Foredune Evolution, Part 2: Modeling Approaches for Meso-Scale Morphologic Evolution

    Science.gov (United States)

    2017-03-01

    for Meso-Scale Morphologic Evolution by Margaret L. Palmsten1, Katherine L. Brodie2, and Nicholas J. Spore2 PURPOSE: This Coastal and Hydraulics ...managers because foredunes provide ecosystem services and can reduce storm damages to coastal infrastructure, both of which increase the resiliency...MS 2 U.S. Army Engineer Research and Development Center, Coastal and Hydraulics Laboratory, Duck, NC ERDC/CHL CHETN-II-57 March 2017 2 models of

  2. Calibration of a stochastic health evolution model using NHIS data

    Science.gov (United States)

    Gupta, Aparna; Li, Zhisheng

    2011-10-01

    This paper presents and calibrates an individual's stochastic health evolution model. In this health evolution model, the uncertainty of health incidents is described by a stochastic process with a finite number of possible outcomes. We construct a comprehensive health status index (HSI) to describe an individual's health status, as well as a health risk factor system (RFS) to classify individuals into different risk groups. Based on the maximum likelihood estimation (MLE) method and the method of nonlinear least squares fitting, model calibration is formulated in terms of two mixed-integer nonlinear optimization problems. Using the National Health Interview Survey (NHIS) data, the model is calibrated for specific risk groups. Longitudinal data from the Health and Retirement Study (HRS) is used to validate the calibrated model, which displays good validation properties. The end goal of this paper is to provide a model and methodology, whose output can serve as a crucial component of decision support for strategic planning of health related financing and risk management.

  3. The Supercritical Pile GRB Model: The Prompt to Afterglow Evolution

    Science.gov (United States)

    Mastichiadis, A.; Kazanas, D.

    2009-01-01

    The "Supercritical Pile" is a very economical GRB model that provides for the efficient conversion of the energy stored in the protons of a Relativistic Blast Wave (RBW) into radiation and at the same time produces - in the prompt GRB phase, even in the absence of any particle acceleration - a spectral peak at energy approx. 1 MeV. We extend this model to include the evolution of the RBW Lorentz factor Gamma and thus follow its spectral and temporal features into the early GRB afterglow stage. One of the novel features of the present treatment is the inclusion of the feedback of the GRB produced radiation on the evolution of Gamma with radius. This feedback and the presence of kinematic and dynamic thresholds in the model can be the sources of rich time evolution which we have began to explore. In particular. one can this may obtain afterglow light curves with steep decays followed by the more conventional flatter afterglow slopes, while at the same time preserving the desirable features of the model, i.e. the well defined relativistic electron source and radiative processes that produce the proper peak in the (nu)F(sub nu), spectra. In this note we present the results of a specific set of parameters of this model with emphasis on the multiwavelength prompt emission and transition to the early afterglow.

  4. Thermal-Chemical Model Of Subduction: Results And Tests

    Science.gov (United States)

    Gorczyk, W.; Gerya, T. V.; Connolly, J. A.; Yuen, D. A.; Rudolph, M.

    2005-12-01

    Seismic structures with strong positive and negative velocity anomalies in the mantle wedge above subduction zones have been interpreted as thermally and/or chemically induced phenomena. We have developed a thermal-chemical model of subduction, which constrains the dynamics of seismic velocity structure beneath volcanic arcs. Our simulations have been calculated over a finite-difference grid with (201×101) to (201×401) regularly spaced Eulerian points, using 0.5 million to 10 billion markers. The model couples numerical thermo-mechanical solution with Gibbs energy minimization to investigate the dynamic behavior of partially molten upwellings from slabs (cold plumes) and structures associated with their development. The model demonstrates two chemically distinct types of plumes (mixed and unmixed), and various rigid body rotation phenomena in the wedge (subduction wheel, fore-arc spin, wedge pin-ball). These thermal-chemical features strongly perturb seismic structure. Their occurrence is dependent on the age of subducting slab and the rate of subduction.The model has been validated through a series of test cases and its results are consistent with a variety of geological and geophysical data. In contrast to models that attribute a purely thermal origin for mantle wedge seismic anomalies, the thermal-chemical model is able to simulate the strong variations of seismic velocity existing beneath volcanic arcs which are associated with development of cold plumes. In particular, molten regions that form beneath volcanic arcs as a consequence of vigorous cold wet plumes are manifest by > 20% variations in the local Poisson ratio, as compared to variations of ~ 2% expected as a consequence of temperature variation within the mantle wedge.

  5. A model for simulation of coupled microstructural and compositional evolution

    International Nuclear Information System (INIS)

    Tikare, Veena; Homer, Eric R.; Holm, Elizabeth A.

    2011-01-01

    The formation, transport and segregation of components in nuclear fuels fundamentally control their behavior, performance, longevity and safety. Most nuclear fuels enter service with a uniform composition consisting of a single phase with two or three components. Fission products form, introducing more components. The segregation and transport of the components is complicated by the underlying microstructure consisting of grains, pores, bubbles and more, which is evolving under temperature gradients during service. As they evolve, components and microstructural features interact such that composition affects microstructure and vice versa. The ability to predict the interdependent compositional and microstructural evolution in 3D as a function of burn-up would greatly improve the ability to design safe, high burn-up nuclear fuels. We present a model that combines elements of Potts Monte Carlo, MC, and the phase-field model to treat coupled microstructural-compositional evolution. This hybrid model uses an equation of state, EOS, based on the microstructural state and the composition. The microstructural portion uses the traditional MC EOS and the compositional portion uses the phase-field EOS: E hyb = N Σ i=1 (E v (q i ,C)+1/2 n Σ j=1 J(q i ,q j )) + ∫κ c (∇C) 2 dV. E v is the bulk free energy of each site i and J is the bond energy between neighboring sites i and j; thus, this term defines the microstructural interfacial energy. The last term is the compositional interfacial energy as defined in the traditional phase-field model. Evolution of coupled microstructure-composition is simulated by minimizing free energy in a path dependent manner. This model will be presented and will be demonstrated by applying it to evolution of nuclear fuels during service. (author)

  6. Phase-field modelling of microstructural evolution and properties

    Science.gov (United States)

    Zhu, Jingzhi

    As one of the most powerful techniques in computational materials science, the diffuse-interface phase-field model has been widely employed for simulating various meso-scale microstructural evolution processes. The main purpose of this thesis is to develop a quantitative phase-field model for predicting microstructures and properties in real alloy systems which can be linked to existing thermodynamic/kinetic databases and parameters obtained from experimental measurements or first-principle calculations. To achieve this goal; many factors involved in complicated real systems are investigated, many of which are often simplified or ignored in existing models, e.g. the dependence of diffusional atomic mobility and elastic constants on composition. Efficient numerical techniques must be developed to solve those partial differential equations that are involved in modelling microstructural evolutions and properties. In this thesis, different spectral methods were proposed for the time-dependent phase-field kinetic equations and diffusion equations. For solving the elastic equilibrium equation with the consideration of elastic inhomogeneity, a conjugate gradient method was utilized. The numerical approaches developed were generally found to be more accurate and efficient than conventional approach such as finite difference method. A composition-dependent Cahn-Hilliard equation was solved by using a semi-implicit Fourier-spectral method. It was shown that the morphological evolutions in bulk-diffusion-controlled coarsening and interface-diffusion-controlled developed similar patterns and scaling behaviors. For bulk-diffusion-controlled coarsening, a cubic growth law was obeyed in the scaling regime, whereas a fourth power growth law was observed for interface-diffusion-controlled coarsening. The characteristics of a microstructure under the influence of elastic energy depend on elastic properties such as elastic anisotropy, lattice mismatch, elastic inhomogeneity and

  7. Progress in Chemical Kinetic Modeling for Surrogate Fuels

    Energy Technology Data Exchange (ETDEWEB)

    Pitz, W J; Westbrook, C K; Herbinet, O; Silke, E J

    2008-06-06

    Gasoline, diesel, and other alternative transportation fuels contain hundreds to thousands of compounds. It is currently not possible to represent all these compounds in detailed chemical kinetic models. Instead, these fuels are represented by surrogate fuel models which contain a limited number of representative compounds. We have been extending the list of compounds for detailed chemical models that are available for use in fuel surrogate models. Detailed models for components with larger and more complicated fuel molecular structures are now available. These advancements are allowing a more accurate representation of practical and alternative fuels. We have developed detailed chemical kinetic models for fuels with higher molecular weight fuel molecules such as n-hexadecane (C16). Also, we can consider more complicated fuel molecular structures like cyclic alkanes and aromatics that are found in practical fuels. For alternative fuels, the capability to model large biodiesel fuels that have ester structures is becoming available. These newly addressed cyclic and ester structures in fuels profoundly affect the reaction rate of the fuel predicted by the model. Finally, these surrogate fuel models contain large numbers of species and reactions and must be reduced for use in multi-dimensional models for spark-ignition, HCCI and diesel engines.

  8. Enrichment of Zinc in Galactic Chemodynamical Evolution Models

    Science.gov (United States)

    Hirai, Yutaka; Saitoh, Takayuki R.; Ishimaru, Yuhri; Wanajo, Shinya

    2018-03-01

    The heaviest iron-peak element Zinc (Zn) has been used as an important tracer of cosmic chemical evolution. Spectroscopic observations of the metal-poor stars in Local Group galaxies show an increasing trend of [Zn/Fe] ratios toward lower metallicity. However, the enrichment of Zn in galaxies is not well understood due to poor knowledge of astrophysical sites of Zn, as well as metal mixing in galaxies. Here we show possible explanations for the observed trend by taking into account electron-capture supernovae (ECSNe) as one of the sources of Zn in our chemodynamical simulations of dwarf galaxies. We find that the ejecta from ECSNe contribute to stars with [Zn/Fe] ≳ 0.5. We also find that scatters of [Zn/Fe] in higher metallicities originate from the ejecta of type Ia supernovae. On the other hand, it appears difficult to explain the observed trends if we do not consider ECSNe as a source of Zn. These results come from an inhomogeneous spatial metallicity distribution due to the inefficiency of the metal mixing. We find that the optimal value of the scaling factor for the metal diffusion coefficient is ∼0.01 in the shear-based metal mixing model in smoothed particle hydrodynamics simulations. These results suggest that ECSNe could be one of the contributors of the enrichment of Zn in galaxies.

  9. Cumulus parameterizations in chemical transport models

    Science.gov (United States)

    Mahowald, Natalie M.; Rasch, Philip J.; Prinn, Ronald G.

    1995-12-01

    Global three-dimensional chemical transport models (CTMs) are valuable tools for studying processes controlling the distribution of trace constituents in the atmosphere. A major uncertainty in these models is the subgrid-scale parametrization of transport by cumulus convection. This study seeks to define the range of behavior of moist convective schemes and point toward more reliable formulations for inclusion in chemical transport models. The emphasis is on deriving convective transport from meteorological data sets (such as those from the forecast centers) which do not routinely include convective mass fluxes. Seven moist convective parameterizations are compared in a column model to examine the sensitivity of the vertical profile of trace gases to the parameterization used in a global chemical transport model. The moist convective schemes examined are the Emanuel scheme [Emanuel, 1991], the Feichter-Crutzen scheme [Feichter and Crutzen, 1990], the inverse thermodynamic scheme (described in this paper), two versions of a scheme suggested by Hack [Hack, 1994], and two versions of a scheme suggested by Tiedtke (one following the formulation used in the ECMWF (European Centre for Medium-Range Weather Forecasting) and ECHAM3 (European Centre and Hamburg Max-Planck-Institut) models [Tiedtke, 1989], and one formulated as in the TM2 (Transport Model-2) model (M. Heimann, personal communication, 1992). These convective schemes vary in the closure used to derive the mass fluxes, as well as the cloud model formulation, giving a broad range of results. In addition, two boundary layer schemes are compared: a state-of-the-art nonlocal boundary layer scheme [Holtslag and Boville, 1993] and a simple adiabatic mixing scheme described in this paper. Three tests are used to compare the moist convective schemes against observations. Although the tests conducted here cannot conclusively show that one parameterization is better than the others, the tests are a good measure of the

  10. Phenotypic heterogeneity in modeling cancer evolution.

    Directory of Open Access Journals (Sweden)

    Ali Mahdipour-Shirayeh

    Full Text Available The unwelcome evolution of malignancy during cancer progression emerges through a selection process in a complex heterogeneous population structure. In the present work, we investigate evolutionary dynamics in a phenotypically heterogeneous population of stem cells (SCs and their associated progenitors. The fate of a malignant mutation is determined not only by overall stem cell and non-stem cell growth rates but also differentiation and dedifferentiation rates. We investigate the effect of such a complex population structure on the evolution of malignant mutations. We derive exactly calculated results for the fixation probability of a mutant arising in each of the subpopulations. The exactly calculated results are in almost perfect agreement with the numerical simulations. Moreover, a condition for evolutionary advantage of a mutant cell versus the wild type population is given in the present study. We also show that microenvironment-induced plasticity in invading mutants leads to more aggressive mutants with higher fixation probability. Our model predicts that decreasing polarity between stem and non-stem cells' turnover would raise the survivability of non-plastic mutants; while it would suppress the development of malignancy for plastic mutants. The derived results are novel and general with potential applications in nature; we discuss our model in the context of colorectal/intestinal cancer (at the epithelium. However, the model clearly needs to be validated through appropriate experimental data. This novel mathematical framework can be applied more generally to a variety of problems concerning selection in heterogeneous populations, in other contexts such as population genetics, and ecology.

  11. Mathematical models of ecology and evolution

    DEFF Research Database (Denmark)

    Zhang, Lai

    2012-01-01

    -history processes: net-assimilation mechanism of 􀀀rule and net-reproduction mechanism of size dependence using a simple model comprising a size-structured consumer Daphina and an unstructured resource alge. It is found that in contrast to the former mechanism, the latter tends to destabilize population...... dynamics but as a trade-o promotes species survival by shortening juvenile delay between birth and the onset of reproduction. Paper II compares the size-spectrum and food-web representations of communities using two traits (body size and habitat location) based unstructured population model of Lotka......) based size-structured population model, that is, interference in foraging, maintenance, survival, and recruitment. Their impacts on the ecology and evolution of size-structured populations and communities are explored. Ecologically, interference aects population demographic properties either negatively...

  12. Unicorns in the world of chemical bonding models.

    Science.gov (United States)

    Frenking, Gernot; Krapp, Andreas

    2007-01-15

    The appearance and the significance of heuristically developed bonding models are compared with the phenomenon of unicorns in mythical saga. It is argued that classical bonding models played an essential role for the development of the chemical science providing the language which is spoken in the territory of chemistry. The advent and the further development of quantum chemistry demands some restrictions and boundary conditions for classical chemical bonding models, which will continue to be integral parts of chemistry. Copyright (c) 2006 Wiley Periodicals, Inc.

  13. Evolution of material properties during free radical photopolymerization

    Science.gov (United States)

    Wu, Jiangtao; Zhao, Zeang; Hamel, Craig M.; Mu, Xiaoming; Kuang, Xiao; Guo, Zaoyang; Qi, H. Jerry

    2018-03-01

    Photopolymerization is a widely used polymerization method in many engineering applications such as coating, dental restoration, and 3D printing. It is a complex chemical and physical process, through which a liquid monomer solution is rapidly converted to a solid polymer. In the most common free-radical photopolymerization process, the photoinitiator in the solution is exposed to light and decomposes into active radicals, which attach to monomers to start the polymerization reaction. The activated monomers then attack Cdbnd C double bonds of unsaturated monomers, which leads to the growth of polymer chains. With increases in the polymer chain length and the average molecular weight, polymer chains start to connect and form a network structure, and the liquid polymer solution becomes a dense solid. During this process, the material properties of the cured polymer change dramatically. In this paper, experiments and theoretical modeling are used to investigate the free-radical photopolymerization reaction kinetics, material property evolution and mechanics during the photopolymerization process. The model employs the first order chemical reaction rate equations to calculate the variation of the species concentrations. The degree of monomer conversion is used as an internal variable that dictates the mechanical properties of the cured polymer at different curing states, including volume shrinkage, glass transition temperature, and nonlinear viscoelastic properties. To capture the nonlinear behavior of the cured polymer under low temperature and finite deformation, a multibranch nonlinear viscoelastic model is developed. A phase evolution model is used to describe the mechanics of the coupling between the crosslink network evolution and mechanical loading during the curing process. The comparison of the model and the experimental results indicates that the model can capture property changes during curing. The model is further applied to investigate the internal stress

  14. The Institutional Approach for Modeling the Evolution of Human Societies.

    Science.gov (United States)

    Powers, Simon T

    2018-01-01

    Artificial life is concerned with understanding the dynamics of human societies. A defining feature of any society is its institutions. However, defining exactly what an institution is has proven difficult, with authors often talking past each other. This article presents a dynamic model of institutions, which views them as political game forms that generate the rules of a group's economic interactions. Unlike most prior work, the framework presented here allows for the construction of explicit models of the evolution of institutional rules. It takes account of the fact that group members are likely to try to create rules that benefit themselves. Following from this, it allows us to determine the conditions under which self-interested individuals will create institutional rules that support cooperation-for example, that prevent a tragedy of the commons. The article finishes with an example of how a model of the evolution of institutional rewards and punishments for promoting cooperation can be created. It is intended that this framework will allow artificial life researchers to examine how human groups can themselves create conditions for cooperation. This will help provide a better understanding of historical human social evolution, and facilitate the resolution of pressing societal social dilemmas.

  15. Computer models of vocal tract evolution: an overview and critique

    NARCIS (Netherlands)

    de Boer, B.; Fitch, W. T.

    2010-01-01

    Human speech has been investigated with computer models since the invention of digital computers, and models of the evolution of speech first appeared in the late 1960s and early 1970s. Speech science and computer models have a long shared history because speech is a physical signal and can be

  16. Six-vertex model and Schramm-Loewner evolution

    Science.gov (United States)

    Kenyon, Richard; Miller, Jason; Sheffield, Scott; Wilson, David B.

    2017-05-01

    Square ice is a statistical mechanics model for two-dimensional ice, widely believed to have a conformally invariant scaling limit. We associate a Peano (space-filling) curve to a square ice configuration, and more generally to a so-called six-vertex model configuration, and argue that its scaling limit is a space-filling version of the random fractal curve SL E κ, Schramm-Loewner evolution with parameter κ , where 4 <κ ≤12 +8 √{2 } . For square ice, κ =12 . At the "free-fermion point" of the six-vertex model, κ =8 +4 √{3 } . These unusual values lie outside the classical interval 2 ≤κ ≤8 .

  17. Topological bifurcations in the evolution of coherent structures in a convection model

    DEFF Research Database (Denmark)

    Dam, Magnus; Rasmussen, Jens Juul; Naulin, Volker

    2017-01-01

    Blob filaments are coherent structures in a turbulent plasma flow. Understanding the evolution of these structures is important to improve magnetic plasma confinement. Three state variables describe blob filaments in a plasma convection model. A dynamical systems approach analyzes the evolution...

  18. History and Philosophy of Science through Models: The Case of Chemical Kinetics.

    Science.gov (United States)

    Justi, Rosaria; Gilbert, John K.

    1999-01-01

    A greater role for the history and philosophy of science in science education can only be realized if it is based on both a credible analytical approach--such as that of Lakatos--and if the evolution of a sufficient number of major themes in science is known in suitable detail. Considers chemical kinetics as an example topic. Contains 62…

  19. Non-instantaneous gas recycling and chemical evolution in N-body disk galaxies

    Czech Academy of Sciences Publication Activity Database

    Jungwiert, Bruno; Carraro, G.; Dalla Vecchia, C.

    2004-01-01

    Roč. 289, 3-4 (2004), s. 441-444 ISSN 0004-640X. [From observations to self-consistent modelling of the ISM in galaxies. Porto, 03.09.2002-05.09.2002] R&D Projects: GA ČR GP202/01/D075 Institutional research plan: CEZ:AV0Z1003909 Keywords : N-body simulations * galaxy evolution * gas recycling Subject RIV: BN - Astronomy, Celestial Mechanics, Astrophysics Impact factor: 0.597, year: 2004

  20. Massive stars evolution with mass-loss. 20-100 M(sun) models

    Energy Technology Data Exchange (ETDEWEB)

    Chiosi, C; Sreenivasan, S R [Calgary Univ., Alberta (Canada). Dept. of Physics; Nasi, E [Padua Univ. (Italy). Istituto di Astronomia

    1978-02-01

    The evolution of stars with initial masses 20, 30, 40, 60, 80, 100 M(sun) and Population I chemical composition (X = 0.700, Z = 0.02) is calculated, taking into account mass-loss due to stellar winds, from the main sequence up to the early stages of central He-burning. This study incorporates mass-loss rates predicted by the theory of Castor et al. (1975) for the early type phases and a novel way of treating mass-loss rates due to acoustic energy flux driven winds in the later stages analogous to the work of Fusi-Pecci and Renzini (1975a). The results are presented in terms of evolutionary tracks, isochrones, loci of constant mass-loss rates and loci of constant mass in the HR diagram. The effects of mass-loss on the internal structure of the models as well as on the occurrence of semiconvection are also investigated. A detailed comparison of the theoretical predictions and observational results is made and possible implications for O, Of, Wolf-Rayet stars and red supergiants are brought out.

  1. Nutrient-dependent/pheromone-controlled adaptive evolution: a model

    Directory of Open Access Journals (Sweden)

    James Vaughn Kohl

    2013-06-01

    Full Text Available Background: The prenatal migration of gonadotropin-releasing hormone (GnRH neurosecretory neurons allows nutrients and human pheromones to alter GnRH pulsatility, which modulates the concurrent maturation of the neuroendocrine, reproductive, and central nervous systems, thus influencing the development of ingestive behavior, reproductive sexual behavior, and other behaviors. Methods: This model details how chemical ecology drives adaptive evolution via: (1 ecological niche construction, (2 social niche construction, (3 neurogenic niche construction, and (4 socio-cognitive niche construction. This model exemplifies the epigenetic effects of olfactory/pheromonal conditioning, which alters genetically predisposed, nutrient-dependent, hormone-driven mammalian behavior and choices for pheromones that control reproduction via their effects on luteinizing hormone (LH and systems biology. Results: Nutrients are metabolized to pheromones that condition behavior in the same way that food odors condition behavior associated with food preferences. The epigenetic effects of olfactory/pheromonal input calibrate and standardize molecular mechanisms for genetically predisposed receptor-mediated changes in intracellular signaling and stochastic gene expression in GnRH neurosecretory neurons of brain tissue. For example, glucose and pheromones alter the hypothalamic secretion of GnRH and LH. A form of GnRH associated with sexual orientation in yeasts links control of the feedback loops and developmental processes required for nutrient acquisition, movement, reproduction, and the diversification of species from microbes to man. Conclusion: An environmental drive evolved from that of nutrient ingestion in unicellular organisms to that of pheromone-controlled socialization in insects. In mammals, food odors and pheromones cause changes in hormones such as LH, which has developmental affects on pheromone-controlled sexual behavior in nutrient-dependent reproductively

  2. Evolution of massive stars with mass loss: surface abundances

    International Nuclear Information System (INIS)

    Greggio, L.

    1984-01-01

    The location of theoretical stellar models in the upper part of the Hertzsprung-Russell diagram depends on a variety of poorly understood physical processes which may occur during the evolution of massive stars. The comparison between theoretical predictions and observations of the surface chemical composition of these objects can help in understanding their evolution and to set more stringent limits to the mentioned parameters. To this end, evolutionary sequences corresponding to 20, 40 and 60 solar masses have been computed up to core He exhaustion, following in detail the abundance variations of CNO, Ne and Mg isotopes. (Auth.)

  3. The Chemical Signature of SNIax in the Stars of Ursa Minor?

    Science.gov (United States)

    Cescutti, Gabriele; Kobayashi, Chiaki

    2018-06-01

    Recently, a new class of supernovae Ia was discovered: the supernovae Iax; the increasing sample of these objects share common features as lower maximum-light velocities and typically lower peak magnitudes.In our scenario, the progenitors of the SNe Iax are very massive white dwarfs, possibly hybrid C+O+Ne white dwarfs; due to the accretion from a binary companion, they reach the Chandrasekhar mass and undergo a central carbon deflagration, but the deflagration is quenched when it reaches the outer O+Ne layer. This class of SNe Ia are expected to be rarer than standard SNe Ia and do not affect the chemical evolution in the solar neighbourhood; however, they have a short delay time and they could influence the evolution of metal-poor systems. Therefore, we have included in a stochastic chemical evolution model for the dwarf spheroidal galaxy Ursa minor the contribution of SNe Iax.The model predicts a spread in [Mn/Fe] in the ISM medium at low metallicity and - at the same time - a decrease of the [alpha/Fe] elements, as in the classical time delay model. This is in surprising agreement with the observed abundances in stars of Ursa minor and provide a strong indication to the origin of this new classes of SNIa.

  4. Predicting carcinogenicity of diverse chemicals using probabilistic neural network modeling approaches

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Kunwar P., E-mail: kpsingh_52@yahoo.com [Academy of Scientific and Innovative Research, Council of Scientific and Industrial Research, New Delhi (India); Environmental Chemistry Division, CSIR-Indian Institute of Toxicology Research, Post Box 80, Mahatma Gandhi Marg, Lucknow 226 001 (India); Gupta, Shikha; Rai, Premanjali [Academy of Scientific and Innovative Research, Council of Scientific and Industrial Research, New Delhi (India); Environmental Chemistry Division, CSIR-Indian Institute of Toxicology Research, Post Box 80, Mahatma Gandhi Marg, Lucknow 226 001 (India)

    2013-10-15

    Robust global models capable of discriminating positive and non-positive carcinogens; and predicting carcinogenic potency of chemicals in rodents were developed. The dataset of 834 structurally diverse chemicals extracted from Carcinogenic Potency Database (CPDB) was used which contained 466 positive and 368 non-positive carcinogens. Twelve non-quantum mechanical molecular descriptors were derived. Structural diversity of the chemicals and nonlinearity in the data were evaluated using Tanimoto similarity index and Brock–Dechert–Scheinkman statistics. Probabilistic neural network (PNN) and generalized regression neural network (GRNN) models were constructed for classification and function optimization problems using the carcinogenicity end point in rat. Validation of the models was performed using the internal and external procedures employing a wide series of statistical checks. PNN constructed using five descriptors rendered classification accuracy of 92.09% in complete rat data. The PNN model rendered classification accuracies of 91.77%, 80.70% and 92.08% in mouse, hamster and pesticide data, respectively. The GRNN constructed with nine descriptors yielded correlation coefficient of 0.896 between the measured and predicted carcinogenic potency with mean squared error (MSE) of 0.44 in complete rat data. The rat carcinogenicity model (GRNN) applied to the mouse and hamster data yielded correlation coefficient and MSE of 0.758, 0.71 and 0.760, 0.46, respectively. The results suggest for wide applicability of the inter-species models in predicting carcinogenic potency of chemicals. Both the PNN and GRNN (inter-species) models constructed here can be useful tools in predicting the carcinogenicity of new chemicals for regulatory purposes. - Graphical abstract: Figure (a) shows classification accuracies (positive and non-positive carcinogens) in rat, mouse, hamster, and pesticide data yielded by optimal PNN model. Figure (b) shows generalization and predictive

  5. Exploring the role of quantum chemical descriptors in modeling acute toxicity of diverse chemicals to Daphnia magna.

    Science.gov (United States)

    Reenu; Vikas

    2015-09-01

    Various quantum-mechanically computed molecular and thermodynamic descriptors along with physico-chemical, electrostatic and topological descriptors are compared while developing quantitative structure-activity relationships (QSARs) for the acute toxicity of 252 diverse organic chemicals towards Daphnia magna. QSAR models based on the quantum-chemical descriptors, computed with routinely employed advanced semi-empirical and ab-initio methods, along with the electron-correlation contribution (CORR) of the descriptors, are analyzed for the external predictivity of the acute toxicity. The models with reliable internal stability and external predictivity are found to be based on the HOMO energy along with the physico-chemical, electrostatic and topological descriptors. Besides this, the total energy and electron-correlation energy are also observed as highly reliable descriptors, suggesting that the intra-molecular interactions between the electrons play an important role in the origin of the acute toxicity, which is in fact an unexplored phenomenon. The models based on quantum-chemical descriptors such as chemical hardness, absolute electronegativity, standard Gibbs free energy and enthalpy are also observed to be reliable. A comparison of the robust models based on the quantum-chemical descriptors computed with various quantum-mechanical methods suggests that the advanced semi-empirical methods such as PM7 can be more reliable than the ab-initio methods which are computationally more expensive. Copyright © 2015 Elsevier Inc. All rights reserved.

  6. Brand Equity Evolution: a System Dynamics Model

    Directory of Open Access Journals (Sweden)

    Edson Crescitelli

    2009-04-01

    Full Text Available One of the greatest challenges in brand management lies in monitoring brand equity over time. This paper aimsto present a simulation model able to represent this evolution. The model was drawn on brand equity concepts developed by Aaker and Joachimsthaler (2000, using the system dynamics methodology. The use ofcomputational dynamic models aims to create new sources of information able to sensitize academics and managers alike to the dynamic implications of their brand management. As a result, an easily implementable model was generated, capable of executing continuous scenario simulations by surveying casual relations among the variables that explain brand equity. Moreover, the existence of a number of system modeling tools will allow extensive application of the concepts used in this study in practical situations, both in professional and educational settings

  7. Directed evolution strategies for enantiocomplementary haloalkane dehalogenases: from chemical waste to enantiopure building blocks.

    Science.gov (United States)

    van Leeuwen, Jan G E; Wijma, Hein J; Floor, Robert J; van der Laan, Jan-Metske; Janssen, Dick B

    2012-01-02

    We used directed evolution to obtain enantiocomplementary haloalkane dehalogenase variants that convert the toxic waste compound 1,2,3-trichloropropane (TCP) into highly enantioenriched (R)- or (S)-2,3-dichloropropan-1-ol, which can easily be converted into optically active epichlorohydrins-attractive intermediates for the synthesis of enantiopure fine chemicals. A dehalogenase with improved catalytic activity but very low enantioselectivity was used as the starting point. A strategy that made optimal use of the limited capacity of the screening assay, which was based on chiral gas chromatography, was developed. We used pair-wise site-saturation mutagenesis (SSM) of all 16 noncatalytic active-site residues during the initial two rounds of evolution. The resulting best R- and S-enantioselective variants were further improved in two rounds of site-restricted mutagenesis (SRM), with incorporation of carefully selected sets of amino acids at a larger number of positions, including sites that are more distant from the active site. Finally, the most promising mutations and positions were promoted to a combinatorial library by using a multi-site mutagenesis protocol with restricted codon sets. To guide the design of partly undefined (ambiguous) codon sets for these restricted libraries we employed structural information, the results of multiple sequence alignments, and knowledge from earlier rounds. After five rounds of evolution with screening of only 5500 clones, we obtained two strongly diverged haloalkane dehalogenase variants that give access to (R)-epichlorohydrin with 90 % ee and to (S)-epichlorohydrin with 97 % ee, containing 13 and 17 mutations, respectively, around their active sites. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. CHEMICAL EVOLUTION OF THE UNIVERSE AT 0.7 < z < 1.6 DERIVED FROM ABUNDANCE DIAGNOSTICS OF THE BROAD-LINE REGION OF QUASARS

    Energy Technology Data Exchange (ETDEWEB)

    Sameshima, H. [Laboratory of Infrared High-resolution Spectroscopy, Koyama Astronomical Observatory, Kyoto Sangyo University, Motoyama, Kamigamo, Kita-ku, Kyoto 603-8555 (Japan); Yoshii, Y.; Kawara, K., E-mail: sameshima@cc.kyoto-su.ac.jp [Institute of Astronomy, School of Science, University of Tokyo, 2-21-1 Osawa, Mitaka, Tokyo 181-0015 (Japan)

    2017-01-10

    We present an analysis of Mg ii λ 2798 and Fe ii UV emission lines for archival Sloan Digital Sky Survey (SDSS) quasars to explore the diagnostics of the magnesium-to-iron abundance ratio in a broad-line region cloud. Our sample consists of 17,432 quasars selected from the SDSS Data Release 7 with a redshift range of 0.72 <  z  < 1.63. A strong anticorrelation between the Mg ii equivalent width (EW) and the Eddington ratio is found, while only a weak positive correlation is found between the Fe ii EW and the Eddington ratio. To investigate the origin of these differing behaviors of Mg ii and Fe ii emission lines, we perform photoionization calculations using the Cloudy code, where constraints from recent reverberation mapping studies are considered. We find from calculations that (1) Mg ii and Fe ii emission lines are created at different regions in a photoionized cloud, and (2) their EW correlations with the Eddington ratio can be explained by just changing the cloud gas density. These results indicate that the Mg ii/Fe ii flux ratio, which has been used as a first-order proxy for the Mg/Fe abundance ratio in chemical evolution studies with quasar emission lines, depends largely on the cloud gas density. By correcting this density dependence, we propose new diagnostics of the Mg/Fe abundance ratio for a broad-line region cloud. In comparing the derived Mg/Fe abundance ratios with chemical evolution models, we suggest that α -enrichment by mass loss from metal-poor intermediate-mass stars occurred at z  ∼ 2 or earlier.

  9. Geochemical modelling of groundwater evolution and residence time at the Haestholmen site

    Energy Technology Data Exchange (ETDEWEB)

    Pitkaenen, P.; Luukkonen, A. [VTT Communities and Infrastructure, Espoo (Finland); Ruotsalainen, P. [Fintact Oy, Helsinki (Finland); Leino- Forsman, H.; Vuorinen, U. [VTT Chemical Technology, Espoo (Finland)

    2001-01-01

    An understanding of the geochemical evolution of groundwater is an essential part of the performance assessment and safety analysis of the geological final disposal of radioactive waste. The performance of technical barriers and migration of possibly released radionuclides depend on the geochemical conditions. A prerequisite for understanding these factors is the ability to specify the water-rock interactions that control chemical conditions in groundwater. The objective of this study is to interpret the processes and factors that control the hydrogeochemistry, such as pH and redox conditions. A model of the hydrogeochemical progress in different parts of the crystalline bedrock at Haestholmen has been created and the significance of geochemical reactions and groundwater mixing along different flow paths calculated. Long term hydrodynamics have also been evaluated. The interpretation and modelling are based on water samples (64 altogether) obtained from precipitation, the Baltic Sea, the soil layer, shallow wells in the bedrock, and 14 deep boreholes in the bedrock for which a comprehensive data set on dissolved chemical species and isotopes was available. Some analyses of dissolved gases and their isotopic measurements were also utilised. The data covers the bedrock at Haestholmen to a depth of 1000 m. The results from groundwater chemistry, isotopes, petrography, hydrogeology of the site, geomicrobial studies, and PCA and speciation calculations were used to evaluate evolutionary processes at the site. The geochemical interpretation of water-rock interaction, isotope-chemical evolution ({delta}{sup 13}C and {delta}{sup 34}S) and mixing of palaeo-water types were approached by mass-balance calculations (NETPATH). Reaction-path calculations (EQ3/6) were used to verify the thermodynamic feasibility of the reaction models obtained. The interpretation and calculation of hydrochemical data from Haestholmen suggest that changes in external conditions, such as glaciation

  10. Chemical evolution of the Galaxy at the initial rapid-collapse phase

    Energy Technology Data Exchange (ETDEWEB)

    Caimmi, R [Padua Univ. (Italy). Istituto di Astronomia

    1978-04-01

    Equations for the chemical evolution of the Galaxy are derived, accounting for (i) the dynamical evolution of the Galaxy (i.e. the collapse of the proto-galaxy) and (ii) either a variable mass-spectrum in the birth-rate stellar function of the type B(m,t) = psi(t)phi(m,t), or a constant mass-spectrum with variable lower mass limit for star birth: msub(mf) = msub(mf)(Z). Simple equations are adopted for the collapse of the proto-galaxy, accounting for the experimental data (i.e. axial ratio and major semi-axis) relative to the halo and to the disk, and best fitted for a rapid collapse; gas density is assumed to be always uniform. Numerical computations of several cases show that there is qualitative agreement with the experimental data relative to the Z(t) function when: (i) the mass-spectrum is nearly constant in time: phi(m,t) approximately phi(m) = msup(-2.35); (ii) the efficiency phi(t) proportional to rhosup(..cap alpha..) is sufficiently high; moreover, the super metallic effect (SME) takes place for ..cap alpha.. greater than a given value (..cap alpha.. > approximately 1.5); (iii) the shorter the collapse time Tsub(c), the more rapid is the initial increase of metallicity, the asymptotic value being left nearly unaltered. The theoretical results are not in complete agreement with the observed data bearing on the Nsub(n)(Z) function (Nsub(n) is the number of stars whose Main-Sequence lifetime is not less than the age of the Galaxy), while a hypothesis of star formation with different efficiencies in different zones of the Galaxy, and successive stellar mixing from zone to zone, is not inconsistent with such data.

  11. Chemical evolution of the Galaxy at the initial rapid-collapse phase

    International Nuclear Information System (INIS)

    Caimmi, R.

    1978-01-01

    Equations for the chemical evolution of the Galaxy are derived, accounting for (i) the dynamical evolution of the Galaxy (i.e. the collapse of the proto-galaxy) and (ii) either a variable mass-spectrum in the birth-rate stellar function of the type B(m,t) = psi(t)phi(m,t), or a constant mass-spectrum with variable lower mass limit for star birth: msub(mf) = msub(mf)(Z). Simple equations are adopted for the collapse of the proto-galaxy, accounting for the experimental data (i.e. axial ratio and major semi-axis) relative to the halo and to the disk, and best fitted for a rapid collapse; gas density is assumed to be always uniform. Numerical computations of several cases show that there is qualitative agreement with the experimental data relative to the Z(t) function when: (i) the mass-spectrum is nearly constant in time: phi(m,t) approximately phi(m) = msup(-2.35); (ii) the efficiency phi(t) proportional to rhosup(α) is sufficiently high; moreover, the super metallic effect (SME) takes place for α greater than a given value (α > approximately 1.5); (iii) the shorter the collapse time Tsub(c), the more rapid is the initial increase of metallicity, the asymptotic value being left nearly unaltered. The theoretical results are not in complete agreement with the observed data bearing on the Nsub(n)(Z) function (Nsub(n) is the number of stars whose Main-Sequence lifetime is not less than the age of the Galaxy), while a hypothesis of star formation with different efficiencies in different zones of the Galaxy, and successive stellar mixing from zone to zone, is not inconsistent with such data. (Auth.)

  12. Modeling the evolution of channel shape: Balancing computational efficiency with hydraulic fidelity

    Science.gov (United States)

    Wobus, C.W.; Kean, J.W.; Tucker, G.E.; Anderson, R. Scott

    2008-01-01

    The cross-sectional shape of a natural river channel controls the capacity of the system to carry water off a landscape, to convey sediment derived from hillslopes, and to erode its bed and banks. Numerical models that describe the response of a landscape to changes in climate or tectonics therefore require formulations that can accommodate evolution of channel cross-sectional geometry. However, fully two-dimensional (2-D) flow models are too computationally expensive to implement in large-scale landscape evolution models, while available simple empirical relationships between width and discharge do not adequately capture the dynamics of channel adjustment. We have developed a simplified 2-D numerical model of channel evolution in a cohesive, detachment-limited substrate subject to steady, unidirectional flow. Erosion is assumed to be proportional to boundary shear stress, which is calculated using an approximation of the flow field in which log-velocity profiles are assumed to apply along vectors that are perpendicular to the local channel bed. Model predictions of the velocity structure, peak boundary shear stress, and equilibrium channel shape compare well with predictions of a more sophisticated but more computationally demanding ray-isovel model. For example, the mean velocities computed by the two models are consistent to within ???3%, and the predicted peak shear stress is consistent to within ???7%. Furthermore, the shear stress distributions predicted by our model compare favorably with available laboratory measurements for prescribed channel shapes. A modification to our simplified code in which the flow includes a high-velocity core allows the model to be extended to estimate shear stress distributions in channels with large width-to-depth ratios. Our model is efficient enough to incorporate into large-scale landscape evolution codes and can be used to examine how channels adjust both cross-sectional shape and slope in response to tectonic and climatic

  13. A singular evolutive extended Kalman filter to assimilate real in situ data in a 1-D marine ecosystem model

    Directory of Open Access Journals (Sweden)

    I. Hoteit

    2003-01-01

    Full Text Available A singular evolutive extended Kalman (SEEK filter is used to assimilate real in situ data in a water column marine ecosystem model. The biogeochemistry of the ecosystem is described by the European Regional Sea Ecosystem Model (ERSEM, while the physical forcing is described by the Princeton Ocean Model (POM. In the SEEK filter, the error statistics are parameterized by means of a suitable basis of empirical orthogonal functions (EOFs. The purpose of this contribution is to track the possibility of using data assimilation techniques for state estimation in marine ecosystem models. In the experiments, real oxygen and nitrate data are used and the results evaluated against independent chlorophyll data. These data were collected from an offshore station at three different depths for the needs of the MFSPP project. The assimilation results show a continuous decrease in the estimation error and a clear improvement in the model behavior. Key words. Oceanography: general (ocean prediction; numerical modelling – Oceanography: biological and chemical (ecosystems and ecology

  14. Modelling Influence and Opinion Evolution in Online Collective Behaviour.

    Directory of Open Access Journals (Sweden)

    Corentin Vande Kerckhove

    Full Text Available Opinion evolution and judgment revision are mediated through social influence. Based on a large crowdsourced in vitro experiment (n = 861, it is shown how a consensus model can be used to predict opinion evolution in online collective behaviour. It is the first time the predictive power of a quantitative model of opinion dynamics is tested against a real dataset. Unlike previous research on the topic, the model was validated on data which did not serve to calibrate it. This avoids to favor more complex models over more simple ones and prevents overfitting. The model is parametrized by the influenceability of each individual, a factor representing to what extent individuals incorporate external judgments. The prediction accuracy depends on prior knowledge on the participants' past behaviour. Several situations reflecting data availability are compared. When the data is scarce, the data from previous participants is used to predict how a new participant will behave. Judgment revision includes unpredictable variations which limit the potential for prediction. A first measure of unpredictability is proposed. The measure is based on a specific control experiment. More than two thirds of the prediction errors are found to occur due to unpredictability of the human judgment revision process rather than to model imperfection.

  15. Computer-Aided Construction of Chemical Kinetic Models

    Energy Technology Data Exchange (ETDEWEB)

    Green, William H. [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

    2014-12-31

    The combustion chemistry of even simple fuels can be extremely complex, involving hundreds or thousands of kinetically significant species. The most reasonable way to deal with this complexity is to use a computer not only to numerically solve the kinetic model, but also to construct the kinetic model in the first place. Because these large models contain so many numerical parameters (e.g. rate coefficients, thermochemistry) one never has sufficient data to uniquely determine them all experimentally. Instead one must work in “predictive” mode, using theoretical rather than experimental values for many of the numbers in the model, and as appropriate refining the most sensitive numbers through experiments. Predictive chemical kinetics is exactly what is needed for computer-aided design of combustion systems based on proposed alternative fuels, particularly for early assessment of the value and viability of proposed new fuels before those fuels are commercially available. This project was aimed at making accurate predictive chemical kinetics practical; this is a challenging goal which requires a range of science advances. The project spanned a wide range from quantum chemical calculations on individual molecules and elementary-step reactions, through the development of improved rate/thermo calculation procedures, the creation of algorithms and software for constructing and solving kinetic simulations, the invention of methods for model-reduction while maintaining error control, and finally comparisons with experiment. Many of the parameters in the models were derived from quantum chemistry calculations, and the models were compared with experimental data measured in our lab or in collaboration with others.

  16. Automata network models of galaxy evolution

    Science.gov (United States)

    Chappell, David; Scalo, John

    1993-01-01

    Two ideas appear frequently in theories of star formation and galaxy evolution: (1) star formation is nonlocally excitatory, stimulating star formation in neighboring regions by propagation of a dense fragmenting shell or the compression of preexisting clouds; and (2) star formation is nonlocally inhibitory, making H2 regions and explosions which can create low-density and/or high temperature regions and increase the macroscopic velocity dispersion of the cloudy gas. Since it is not possible, given the present state of hydrodynamic modeling, to estimate whether one of these effects greatly dominates the other, it is of interest to investigate the predicted spatial pattern of star formation and its temporal behavior in simple models which incorporate both effects in a controlled manner. The present work presents preliminary results of such a study which is based on lattice galaxy models with various types of nonlocal inhibitory and excitatory couplings of the local SFR to the gas density, temperature, and velocity field meant to model a number of theoretical suggestions.

  17. Evolution of the concentration PDF in random environments modeled by global random walk

    Science.gov (United States)

    Suciu, Nicolae; Vamos, Calin; Attinger, Sabine; Knabner, Peter

    2013-04-01

    The evolution of the probability density function (PDF) of concentrations of chemical species transported in random environments is often modeled by ensembles of notional particles. The particles move in physical space along stochastic-Lagrangian trajectories governed by Ito equations, with drift coefficients given by the local values of the resolved velocity field and diffusion coefficients obtained by stochastic or space-filtering upscaling procedures. A general model for the sub-grid mixing also can be formulated as a system of Ito equations solving for trajectories in the composition space. The PDF is finally estimated by the number of particles in space-concentration control volumes. In spite of their efficiency, Lagrangian approaches suffer from two severe limitations. Since the particle trajectories are constructed sequentially, the demanded computing resources increase linearly with the number of particles. Moreover, the need to gather particles at the center of computational cells to perform the mixing step and to estimate statistical parameters, as well as the interpolation of various terms to particle positions, inevitably produce numerical diffusion in either particle-mesh or grid-free particle methods. To overcome these limitations, we introduce a global random walk method to solve the system of Ito equations in physical and composition spaces, which models the evolution of the random concentration's PDF. The algorithm consists of a superposition on a regular lattice of many weak Euler schemes for the set of Ito equations. Since all particles starting from a site of the space-concentration lattice are spread in a single numerical procedure, one obtains PDF estimates at the lattice sites at computational costs comparable with those for solving the system of Ito equations associated to a single particle. The new method avoids the limitations concerning the number of particles in Lagrangian approaches, completely removes the numerical diffusion, and

  18. Modelling rate distributions using character compatibility: implications for morphological evolution among fossil invertebrates.

    Science.gov (United States)

    Wagner, Peter J

    2012-02-23

    Rate distributions are important considerations when testing hypotheses about morphological evolution or phylogeny. They also have implications about general processes underlying character evolution. Molecular systematists often assume that rates are Poisson processes with gamma distributions. However, morphological change is the product of multiple probabilistic processes and should theoretically be affected by hierarchical integration of characters. Both factors predict lognormal rate distributions. Here, a simple inverse modelling approach assesses the best single-rate, gamma and lognormal models given observed character compatibility for 115 invertebrate groups. Tests reject the single-rate model for nearly all cases. Moreover, the lognormal outperforms the gamma for character change rates and (especially) state derivation rates. The latter in particular is consistent with integration affecting morphological character evolution.

  19. Chemical modeling of waste sludges

    International Nuclear Information System (INIS)

    Weber, C.F.; Beahm, E.C.

    1996-10-01

    The processing of waste from underground storage tanks at the Oak Ridge National Laboratory (ORNL) and other facilities will require an understanding of the chemical interactions of the waste with process chemicals. Two aspects of sludge treatment should be well delineated and predictable: (1) the distribution of chemical species between aqueous solutions and solids, and (2) potential problems due to chemical interactions that could result in process difficulties or safety concerns. It is likely that the treatment of waste tank sludge will begin with washing, followed by basic or acidic leaching. The dissolved materials will be in a solution that has a high ionic strength where activity coefficients are far from unity. Activity coefficients are needed in order to calculate solubilities. Several techniques are available for calculating these values, and each technique has its advantages and disadvantages. The techniques adopted and described here is the Pitzer method. Like any of the methods, prudent use of this approach requires that it be applied within concentration ranges where the experimental data were fit, and its use in large systems should be preceded by evaluating subsystems. While much attention must be given to the development of activity coefficients, other factors such as coprecipitation of species and Ostwald ripening must also be considered when one aims to interpret results of sludge tests or to predict results of treatment strategies. An understanding of sludge treatment processes begins with the sludge tests themselves and proceeds to a general interpretation with the aid of modeling. One could stop with only data from the sludge tests, in which case the table of data would become an implicit model. However, this would be a perilous approach in situations where processing difficulties could be costly or result in concerns for the environment or health and safety

  20. Markov Chain-Like Quantum Biological Modeling of Mutations, Aging, and Evolution

    Directory of Open Access Journals (Sweden)

    Ivan B. Djordjevic

    2015-08-01

    Full Text Available Recent evidence suggests that quantum mechanics is relevant in photosynthesis, magnetoreception, enzymatic catalytic reactions, olfactory reception, photoreception, genetics, electron-transfer in proteins, and evolution; to mention few. In our recent paper published in Life, we have derived the operator-sum representation of a biological channel based on codon basekets, and determined the quantum channel model suitable for study of the quantum biological channel capacity. However, this model is essentially memoryless and it is not able to properly model the propagation of mutation errors in time, the process of aging, and evolution of genetic information through generations. To solve for these problems, we propose novel quantum mechanical models to accurately describe the process of creation spontaneous, induced, and adaptive mutations and their propagation in time. Different biological channel models with memory, proposed in this paper, include: (i Markovian classical model, (ii Markovian-like quantum model, and (iii hybrid quantum-classical model. We then apply these models in a study of aging and evolution of quantum biological channel capacity through generations. We also discuss key differences of these models with respect to a multilevel symmetric channel-based Markovian model and a Kimura model-based Markovian process. These models are quite general and applicable to many open problems in biology, not only biological channel capacity, which is the main focus of the paper. We will show that the famous quantum Master equation approach, commonly used to describe different biological processes, is just the first-order approximation of the proposed quantum Markov chain-like model, when the observation interval tends to zero. One of the important implications of this model is that the aging phenotype becomes determined by different underlying transition probabilities in both programmed and random (damage Markov chain-like models of aging, which

  1. A review of operational, regional-scale, chemical weather forecasting models in Europe

    Directory of Open Access Journals (Sweden)

    J. Kukkonen

    2012-01-01

    Full Text Available Numerical models that combine weather forecasting and atmospheric chemistry are here referred to as chemical weather forecasting models. Eighteen operational chemical weather forecasting models on regional and continental scales in Europe are described and compared in this article. Topics discussed in this article include how weather forecasting and atmospheric chemistry models are integrated into chemical weather forecasting systems, how physical processes are incorporated into the models through parameterization schemes, how the model architecture affects the predicted variables, and how air chemistry and aerosol processes are formulated. In addition, we discuss sensitivity analysis and evaluation of the models, user operational requirements, such as model availability and documentation, and output availability and dissemination. In this manner, this article allows for the evaluation of the relative strengths and weaknesses of the various modelling systems and modelling approaches. Finally, this article highlights the most prominent gaps of knowledge for chemical weather forecasting models and suggests potential priorities for future research directions, for the following selected focus areas: emission inventories, the integration of numerical weather prediction and atmospheric chemical transport models, boundary conditions and nesting of models, data assimilation of the various chemical species, improved understanding and parameterization of physical processes, better evaluation of models against data and the construction of model ensembles.

  2. The chemical evolution of white dwarf atmospheres: Diffusion and accretion

    International Nuclear Information System (INIS)

    Vauclair, G.; Vauclair, S.; Greenstein, J.L.

    1979-01-01

    A study of diffusion processes in white dwarfs is presented. We are especially interested in the estimate of the diffusion time scales for C, N, O, Mg, and Ca along the cooling sequence. The effect of the radiative acceleration is important in hot white dwarfs while in cooler ones the thermal diffusion dominates the gravitational settling. In hot white dwarfs, there should be an observable amount of CNO elements unless they have previously left the stars by a selective wind. Observational tests of this result are discussed. The diffusion time scales are always short compared to the evolutionary time scales. It is shown that in both hydrogen and helium envelopes, the convection zone, even at its maximum depth, is not able to bring back to the stellar surface the metals which have previously diffused downwards. The diffusion alone predicts a complete absence of metals in white dwarf atmospheres and envelopes. As metals are observed in white dwarfs, at least at effective temperatures lower than 15,000 K, there must be some mechanism competing with diffusion. We investigate the competition between diffusion and accretion and propose a general scheme for the chemical evolution of white dwarf atmospheres along the cooling sequence. (orig.)

  3. Evolution of radial profiles in regular Lemaitre-Tolman-Bondi dust models

    International Nuclear Information System (INIS)

    Sussman, Roberto A

    2010-01-01

    We undertake a comprehensive and rigorous analytic study of the evolution of radial profiles of covariant scalars in regular LemaItre-Tolman-Bondi (LTB) dust models. We consider specifically the phenomenon of 'profile inversions' in which an initial clump profile of density, spatial curvature or the expansion scalar might evolve into a void profile (and vice versa). Previous work in the literature on models with density void profiles and/or allowing for density profile inversions is given full generalization, with some erroneous results corrected. We prove rigorously that if an evolution without shell crossings is assumed, then only the 'clump to void' inversion can occur in density profiles, and only in hyperbolic models or regions with negative spatial curvature. The profiles of spatial curvature follow similar patterns as those of the density, with 'clump to void' inversions only possible for hyperbolic models or regions. However, profiles of the expansion scalar are less restrictive, with profile inversions necessarily taking place in elliptic models. We also examine radial profiles in special LTB configurations: closed elliptic models, models with a simultaneous big bang singularity, as well as a locally collapsing elliptic region surrounded by an expanding hyperbolic background. The general analytic statements that we obtain allow for setting up the right initial conditions to construct fully regular LTB models with any specific qualitative requirements for the profiles of all scalars and their time evolution. The results presented can be very useful in guiding future numerical work on these models and in revising previous analytic work on all their applications.

  4. Two-Dimensional Depth-Averaged Beach Evolution Modeling: Case Study of the Kizilirmak River Mouth, Turkey

    DEFF Research Database (Denmark)

    Baykal, Cüneyt; Ergin, Ayşen; Güler, Işikhan

    2014-01-01

    investigated by satellite images, physical model tests, and one-dimensional numerical models. The current study uses a two-dimensional depth-averaged numerical beach evolution model, developed based on existing methodologies. This model is mainly composed of four main submodels: a phase-averaged spectral wave......This study presents an application of a two-dimensional beach evolution model to a shoreline change problem at the Kizilirmak River mouth, which has been facing severe coastal erosion problems for more than 20 years. The shoreline changes at the Kizilirmak River mouth have been thus far...... transformation model, a two-dimensional depth-averaged numerical waveinduced circulation model, a sediment transport model, and a bottom evolution model. To validate and verify the numerical model, it is applied to several cases of laboratory experiments. Later, the model is applied to a shoreline change problem...

  5. Multi-scenario modelling of uncertainty in stochastic chemical systems

    International Nuclear Information System (INIS)

    Evans, R. David; Ricardez-Sandoval, Luis A.

    2014-01-01

    Uncertainty analysis has not been well studied at the molecular scale, despite extensive knowledge of uncertainty in macroscale systems. The ability to predict the effect of uncertainty allows for robust control of small scale systems such as nanoreactors, surface reactions, and gene toggle switches. However, it is difficult to model uncertainty in such chemical systems as they are stochastic in nature, and require a large computational cost. To address this issue, a new model of uncertainty propagation in stochastic chemical systems, based on the Chemical Master Equation, is proposed in the present study. The uncertain solution is approximated by a composite state comprised of the averaged effect of samples from the uncertain parameter distributions. This model is then used to study the effect of uncertainty on an isomerization system and a two gene regulation network called a repressilator. The results of this model show that uncertainty in stochastic systems is dependent on both the uncertain distribution, and the system under investigation. -- Highlights: •A method to model uncertainty on stochastic systems was developed. •The method is based on the Chemical Master Equation. •Uncertainty in an isomerization reaction and a gene regulation network was modelled. •Effects were significant and dependent on the uncertain input and reaction system. •The model was computationally more efficient than Kinetic Monte Carlo

  6. Periglacial processes incorporated into a long-term landscape evolution model

    DEFF Research Database (Denmark)

    Andersen, Jane Lund; Egholm, D.L.; Knudsen, Mads Faurschou

    Little is known about the long-term influence of periglacial processes on landscape evolution in cold areas, even though the efficiency of frost cracking on the breakdown of rocks has been documented by observations and experiments. Cold-room laboratory experiments show that a continuous water...... supply and sustained sub- zero temperatures are essential to develop fractures in porous rocks (e.g. Murton, 2006), but the cracking efficiency for harder rock types under natural conditions is less clear. However, based on experimental results for porous rocks, Hales and Roering (2007) proposed a model...... by their model and the elevation of scree deposits in the Southern Alps, New Zealand. This result suggests a link between frost-cracking efficiency and long-term landscape evolution and thus merits further investigations. Anderson et al. (2012) expanded this early model by including the effects of latent heat...

  7. Turn-based evolution in a simplified model of artistic creative process

    DEFF Research Database (Denmark)

    Dahlstedt, Palle

    2015-01-01

    Evolutionary computation has often been presented as a possible model for creativity in computers. In this paper, evolution is discussed in the light of a theoretical model of human artistic process, recently presented by the author. Some crucial differences between human artistic creativity......, and the results of initial experiments are presented and discussed. Artistic creativity is here modeled as an iterated turn-based process, alternating between a conceptual representation and a material representation of the work-to-be. Evolutionary computation is proposed as a heuristic solution to the principal...... and natural evolution are observed and discussed, also in the light of other creative processes occurring in nature. As a tractable way to overcome these limitations, a new kind of evolutionary implementation of creativity is proposed, based on a simplified version of the previously presented model...

  8. On theoretical models of gene expression evolution with random genetic drift and natural selection.

    Directory of Open Access Journals (Sweden)

    Osamu Ogasawara

    2009-11-01

    Full Text Available The relative contributions of natural selection and random genetic drift are a major source of debate in the study of gene expression evolution, which is hypothesized to serve as a bridge from molecular to phenotypic evolution. It has been suggested that the conflict between views is caused by the lack of a definite model of the neutral hypothesis, which can describe the long-run behavior of evolutionary change in mRNA abundance. Therefore previous studies have used inadequate analogies with the neutral prediction of other phenomena, such as amino acid or nucleotide sequence evolution, as the null hypothesis of their statistical inference.In this study, we introduced two novel theoretical models, one based on neutral drift and the other assuming natural selection, by focusing on a common property of the distribution of mRNA abundance among a variety of eukaryotic cells, which reflects the result of long-term evolution. Our results demonstrated that (1 our models can reproduce two independently found phenomena simultaneously: the time development of gene expression divergence and Zipf's law of the transcriptome; (2 cytological constraints can be explicitly formulated to describe long-term evolution; (3 the model assuming that natural selection optimized relative mRNA abundance was more consistent with previously published observations than the model of optimized absolute mRNA abundances.The models introduced in this study give a formulation of evolutionary change in the mRNA abundance of each gene as a stochastic process, on the basis of previously published observations. This model provides a foundation for interpreting observed data in studies of gene expression evolution, including identifying an adequate time scale for discriminating the effect of natural selection from that of random genetic drift of selectively neutral variations.

  9. Modeling Evolution on Nearly Neutral Network Fitness Landscapes

    Science.gov (United States)

    Yakushkina, Tatiana; Saakian, David B.

    2017-08-01

    To describe virus evolution, it is necessary to define a fitness landscape. In this article, we consider the microscopic models with the advanced version of neutral network fitness landscapes. In this problem setting, we suppose a fitness difference between one-point mutation neighbors to be small. We construct a modification of the Wright-Fisher model, which is related to ordinary infinite population models with nearly neutral network fitness landscape at the large population limit. From the microscopic models in the realistic sequence space, we derive two versions of nearly neutral network models: with sinks and without sinks. We claim that the suggested model describes the evolutionary dynamics of RNA viruses better than the traditional Wright-Fisher model with few sequences.

  10. Prebiological evolution and the metabolic origins of life.

    Science.gov (United States)

    Pratt, Andrew J

    2011-01-01

    The chemoton model of cells posits three subsystems: metabolism, compartmentalization, and information. A specific model for the prebiological evolution of a reproducing system with rudimentary versions of these three interdependent subsystems is presented. This is based on the initial emergence and reproduction of autocatalytic networks in hydrothermal microcompartments containing iron sulfide. The driving force for life was catalysis of the dissipation of the intrinsic redox gradient of the planet. The codependence of life on iron and phosphate provides chemical constraints on the ordering of prebiological evolution. The initial protometabolism was based on positive feedback loops associated with in situ carbon fixation in which the initial protometabolites modified the catalytic capacity and mobility of metal-based catalysts, especially iron-sulfur centers. A number of selection mechanisms, including catalytic efficiency and specificity, hydrolytic stability, and selective solubilization, are proposed as key determinants for autocatalytic reproduction exploited in protometabolic evolution. This evolutionary process led from autocatalytic networks within preexisting compartments to discrete, reproducing, mobile vesicular protocells with the capacity to use soluble sugar phosphates and hence the opportunity to develop nucleic acids. Fidelity of information transfer in the reproduction of these increasingly complex autocatalytic networks is a key selection pressure in prebiological evolution that eventually leads to the selection of nucleic acids as a digital information subsystem and hence the emergence of fully functional chemotons capable of Darwinian evolution.

  11. A mechano-biological model of multi-tissue evolution in bone

    Science.gov (United States)

    Frame, Jamie; Rohan, Pierre-Yves; Corté, Laurent; Allena, Rachele

    2017-12-01

    Successfully simulating tissue evolution in bone is of significant importance in predicting various biological processes such as bone remodeling, fracture healing and osseointegration of implants. Each of these processes involves in different ways the permanent or transient formation of different tissue types, namely bone, cartilage and fibrous tissues. The tissue evolution in specific circumstances such as bone remodeling and fracturing healing is currently able to be modeled. Nevertheless, it remains challenging to predict which tissue types and organization can develop without any a priori assumptions. In particular, the role of mechano-biological coupling in this selective tissue evolution has not been clearly elucidated. In this work, a multi-tissue model has been created which simultaneously describes the evolution of bone, cartilage and fibrous tissues. The coupling of the biological and mechanical factors involved in tissue formation has been modeled by defining two different tissue states: an immature state corresponding to the early stages of tissue growth and representing cell clusters in a weakly neo-formed Extra Cellular Matrix (ECM), and a mature state corresponding to well-formed connective tissues. This has allowed for the cellular processes of migration, proliferation and apoptosis to be described simultaneously with the changing ECM properties through strain driven diffusion, growth, maturation and resorption terms. A series of finite element simulations were carried out on idealized cantilever bending geometries. Starting from a tissue composition replicating a mid-diaphysis section of a long bone, a steady-state tissue formation was reached over a statically loaded period of 10,000 h (60 weeks). The results demonstrated that bone formation occurred in regions which are optimally physiologically strained. In two additional 1000 h bending simulations both cartilaginous and fibrous tissues were shown to form under specific geometrical and loading

  12. Modeling of the evolution of bubble size distribution of gas-liquid flow inside a large vertical pipe. Influence of bubble coalescence and breakup models

    International Nuclear Information System (INIS)

    Liao, Yixiang; Lucas, Dirk

    2011-01-01

    The range of gas-liquid flow applications in today's technology is immensely wide. Important examples can be found in chemical reactors, boiling and condensation equipments as well as nuclear reactors. In gas-liquid flows, the bubble size distribution plays an important role in the phase structure and interfacial exchange behaviors. It is therefore necessary to take into account the dynamic change of the bubble size distribution to get good predictions in CFD. An efficient 1D Multi-Bubble-Size-Class Test Solver was introduced in Lucas et al. (2001) for the simulation of the development of the flow structure along a vertical pipe. The model considers a large number of bubble classes. It solves the radial profiles of liquid and gas velocities, bubble-size class resolved gas fraction profiles as well as turbulence parameters on basis of the bubble size distribution present at the given axial position. The evolution of the flow along the height is assumed to be solely caused by the progress of bubble coalescence and break-up resulting in a bubble size distribution changing in the axial direction. In this model, the bubble coalescence and breakup models are very important for reasonable predictions of the bubble size distribution. Many bubble coalescence and breakup models have been proposed in the literature. However, some obvious discrepancies exist in the models; for example, the daughter bubble size distributions are greatly different from different bubble breakup models, as reviewed in our previous publication (Liao and Lucas, 2009a; 2010). Therefore, it is necessary to compare and evaluate typical bubble coalescence and breakup models that have been commonly used in the literature. Thus, this work is aimed to make a comparison of several typical bubble coalescence and breakup models and to discuss in detail the ability of the Test Solver to predict the evolution of bubble size distribution. (orig.)

  13. Space evolution model and empirical analysis of an urban public transport network

    Science.gov (United States)

    Sui, Yi; Shao, Feng-jing; Sun, Ren-cheng; Li, Shu-jing

    2012-07-01

    This study explores the space evolution of an urban public transport network, using empirical evidence and a simulation model validated on that data. Public transport patterns primarily depend on traffic spatial-distribution, demands of passengers and expected utility of investors. Evolution is an iterative process of satisfying the needs of passengers and investors based on a given traffic spatial-distribution. The temporal change of urban public transport network is evaluated both using topological measures and spatial ones. The simulation model is validated using empirical data from nine big cities in China. Statistical analyses on topological and spatial attributes suggest that an evolution network with traffic demands characterized by power-law numerical values which distribute in a mode of concentric circles tallies well with these nine cities.

  14. A Double Zone Dynamical Model For The Tidal Evolution Of The Obliquity

    Science.gov (United States)

    Damiani, Cilia

    2017-10-01

    It is debated wether close-in giants planets can form in-situ and if not, which mechanisms are responsible for their migration. One of the observable tests for migration theories is the current value of the obliquity. But after the main migration mechanism has ended, the combined effects of tidal dissipation and the magnetic braking of the star lead to the evolution of both the obliquity and the semi-major axis. The observed correlation between effective temperature and measured projected obliquity has been taken as evidence of such mechanisms being at play. Here I present an improved model for the tidal evolution of the obliquity. It includes all the components of the dynamical tide for circular misaligned systems. It uses an analytical formulation for the frequency-averaged dissipation for each mode, depending only on global stellar parameters, giving a measure of the dissipative properties of the convective zone of the host as it evolves in time. The model also includes the effect of magnetic braking in the framework of the double zone model. This results in the estimation of different tidal evolution timescales for the evolution of the planet's semi-major axis and obliquity depending on the properties of the stellar host. This model can be used to test migration theories, provided that a good determination of stellar radii, masses and ages can be obtained.

  15. High-precision atmospheric parameter and abundance determination of massive stars, and consequences for stellar and Galactic evolution

    International Nuclear Information System (INIS)

    Nieva, Maria-Fernanda; Przybilla, Norbert; Irrgang, Andreas

    2011-01-01

    The derivation of high precision/accuracy parameters and chemical abundances of massive stars is of utmost importance to the fields of stellar evolution and Galactic chemical evolution. We concentrate on the study of OB-type stars near the main sequence and their evolved progeny, the BA-type supergiants, covering masses of ∼6 to 25 solar masses and a range in effective temperature from ∼8000 to 35 000 K. The minimization of the main sources of systematic errors in the atmospheric model computation, the observed spectra and the quantitative spectral analysis play a critical role in the final results. Our self-consistent spectrum analysis technique employing a robust non-LTE line formation allows precise atmospheric parameters of massive stars to be derived, achieving 1σ-uncertainties as low as 1% in effective temperature and ∼0.05–0.10 dex in surface gravity. Consequences on the behaviour of the chemical elements carbon, nitrogen and oxygen are discussed here in the context of massive star evolution and Galactic chemical evolution, showing tight relations covered in previous work by too large statistical and systematic uncertainties. The spectral analysis of larger star samples, like from the upcoming Gaia-ESO survey, may benefit from these findings.

  16. The development and application of landscape evolution models to coupled coast-estuarine environments

    Science.gov (United States)

    Morris, Chloe; Coulthard, Tom; Parsons, Daniel R.; Manson, Susan; Barkwith, Andrew

    2017-04-01

    Landscape Evolution Models (LEMs) are proven to be useful tools in understanding the morphodynamics of coast and estuarine systems. However, perhaps owing to the lack of research in this area, current models are not capable of simulating the dynamic interactions between these systems and their co-evolution at the meso-scale. Through a novel coupling of numerical models, this research is designed to explore coupled coastal-estuarine interactions, controls on system behaviour and the influence that environmental change could have. This will contribute to the understanding of the morphodynamics of these systems and how they may behave and evolve over the next century in response to climate changes, with the aim of informing management practices. This goal is being achieved through the modification and coupling of the one-line Coastline Evolution Model (CEM) with the hydrodynamic LEM CAESAR-Lisflood (C-L). The major issues faced with coupling these programs are their differing complexities and the limited graphical visualisations produced by the CEM that hinder the dissemination of results. The work towards overcoming these issues and reported here, include a new version of the CEM that incorporates a range of more complex geomorphological processes and boasts a graphical user interface that guides users through model set-up and projects a live output during model runs. The improved version is a stand-alone tool that can be used for further research projects and for teaching purposes. A sensitivity analysis using the Morris method has been completed to identify which key variables, including wave climate, erosion and weathering values, dominate the control of model behaviour. The model is being applied and tested using the evolution of the Holderness Coast, Humber Estuary and Spurn Point on the east coast of England (UK), which possess diverse geomorphologies and complex, co-evolving sediment pathways. Simulations using the modified CEM are currently being completed to

  17. Chemical kinetics and combustion modeling

    Energy Technology Data Exchange (ETDEWEB)

    Miller, J.A. [Sandia National Laboratories, Livermore, CA (United States)

    1993-12-01

    The goal of this program is to gain qualitative insight into how pollutants are formed in combustion systems and to develop quantitative mathematical models to predict their formation rates. The approach is an integrated one, combining low-pressure flame experiments, chemical kinetics modeling, theory, and kinetics experiments to gain as clear a picture as possible of the process in question. These efforts are focused on problems involved with the nitrogen chemistry of combustion systems and on the formation of soot and PAH in flames.

  18. The Biological Big Bang model for the major transitions in evolution.

    Science.gov (United States)

    Koonin, Eugene V

    2007-08-20

    Major transitions in biological evolution show the same pattern of sudden emergence of diverse forms at a new level of complexity. The relationships between major groups within an emergent new class of biological entities are hard to decipher and do not seem to fit the tree pattern that, following Darwin's original proposal, remains the dominant description of biological evolution. The cases in point include the origin of complex RNA molecules and protein folds; major groups of viruses; archaea and bacteria, and the principal lineages within each of these prokaryotic domains; eukaryotic supergroups; and animal phyla. In each of these pivotal nexuses in life's history, the principal "types" seem to appear rapidly and fully equipped with the signature features of the respective new level of biological organization. No intermediate "grades" or intermediate forms between different types are detectable. Usually, this pattern is attributed to cladogenesis compressed in time, combined with the inevitable erosion of the phylogenetic signal. I propose that most or all major evolutionary transitions that show the "explosive" pattern of emergence of new types of biological entities correspond to a boundary between two qualitatively distinct evolutionary phases. The first, inflationary phase is characterized by extremely rapid evolution driven by various processes of genetic information exchange, such as horizontal gene transfer, recombination, fusion, fission, and spread of mobile elements. These processes give rise to a vast diversity of forms from which the main classes of entities at the new level of complexity emerge independently, through a sampling process. In the second phase, evolution dramatically slows down, the respective process of genetic information exchange tapers off, and multiple lineages of the new type of entities emerge, each of them evolving in a tree-like fashion from that point on. This biphasic model of evolution incorporates the previously developed

  19. Supernova-driven outflows and chemical evolution of dwarf spheroidal galaxies.

    Science.gov (United States)

    Qian, Yong-Zhong; Wasserburg, G J

    2012-03-27

    We present a general phenomenological model for the metallicity distribution (MD) in terms of [Fe/H] for dwarf spheroidal galaxies (dSphs). These galaxies appear to have stopped accreting gas from the intergalactic medium and are fossilized systems with their stars undergoing slow internal evolution. For a wide variety of infall histories of unprocessed baryonic matter to feed star formation, most of the observed MDs can be well described by our model. The key requirement is that the fraction of the gas mass lost by supernova-driven outflows is close to unity. This model also predicts a relationship between the total stellar mass and the mean metallicity for dSphs in accord with properties of their dark matter halos. The model further predicts as a natural consequence that the abundance ratios [E/Fe] for elements such as O, Mg, and Si decrease for stellar populations at the higher end of the [Fe/H] range in a dSph. We show that, for infall rates far below the net rate of gas loss to star formation and outflows, the MD in our model is very sharply peaked at one [Fe/H] value, similar to what is observed in most globular clusters. This result suggests that globular clusters may be end members of the same family as dSphs.

  20. Evolution of 'smoke' induced seed germination in pyroendemic plants

    Science.gov (United States)

    Keeley, J. E.; Pausas, J.G.

    2016-01-01

    Pyroendemics are plants in which seedling germination and successful seedling recruitment are restricted to immediate postfire environments. In many fire-prone ecosystems species cue their germination to immediate postfire conditions. Here we address how species have evolved one very specific mechanism, which is using the signal of combustion products from biomass. This is often termed ‘smoke’ stimulated germination although it was first discovered in studies of charred wood effects on germination of species strictly tied to postfire conditions (pyroendemics). Smoke stimulated germination has been reported from a huge diversity of plant species. The fact that the organic compound karrikin (a product of the degradation of cellulose) is a powerful germination cue in many species has led to the assumption that this compound is the only chemical responsible for smoke-stimulated germination. Here we show that smoke-stimulated germination is a complex trait with different compounds involved. We propose that convergent evolution is a more parsimonious model for smoke stimulated germination, suggesting that this trait evolved multiple times in response to a variety of organic and inorganic chemical triggers in smoke. The convergent model is congruent with the evolution of many other fire-related traits.

  1. Evolution analysis of the states of the EZ model

    International Nuclear Information System (INIS)

    Qing-Hua, Chen; Yi-Ming, Ding; Hong-Guang, Dong

    2009-01-01

    Based on suitable choice of states, this paper studies the stability of the equilibrium state of the EZ model by regarding the evolution of the EZ model as a Markov chain and by showing that the Markov chain is ergodic. The Markov analysis is applied to the EZ model with small number of agents, the exact equilibrium state for N = 5 and numerical results for N = 18 are obtained. (cross-disciplinary physics and related areas of science and technology)

  2. The TOMCAT global chemical transport model v1.6: description of chemical mechanism and model evaluation

    Directory of Open Access Journals (Sweden)

    S. A. Monks

    2017-08-01

    Full Text Available This paper documents the tropospheric chemical mechanism scheme used in the TOMCAT 3-D chemical transport model. The current scheme includes a more detailed representation of hydrocarbon chemistry than previously included in the model, with the inclusion of the emission and oxidation of ethene, propene, butane, toluene and monoterpenes. The model is evaluated against a range of surface, balloon, aircraft and satellite measurements. The model is generally able to capture the main spatial and seasonal features of high and low concentrations of carbon monoxide (CO, ozone (O3, volatile organic compounds (VOCs and reactive nitrogen. However, model biases are found in some species, some of which are common to chemistry models and some that are specific to TOMCAT and warrant further investigation. The most notable of these biases are (1 a negative bias in Northern Hemisphere (NH winter and spring CO and a positive bias in Southern Hemisphere (SH CO throughout the year, (2 a positive bias in NH O3 in summer and a negative bias at high latitudes during SH winter and (3 a negative bias in NH winter C2 and C3 alkanes and alkenes. TOMCAT global mean tropospheric hydroxyl radical (OH concentrations are higher than estimates inferred from observations of methyl chloroform but similar to, or lower than, multi-model mean concentrations reported in recent model intercomparison studies. TOMCAT shows peak OH concentrations in the tropical lower troposphere, unlike other models which show peak concentrations in the tropical upper troposphere. This is likely to affect the lifetime and transport of important trace gases and warrants further investigation.

  3. Research on damage evolution and damage model of 316LN steel during forging

    Energy Technology Data Exchange (ETDEWEB)

    Duan, X.W., E-mail: dxwmike1998@sina.com; Liu, J.S.

    2013-12-20

    The tensile tests and unloading tensile experiments of 316LN steel were conducted. The damage evolution processes were investigated by optical microscope. The fracture was studied using a Scanning Electron Microscope (SEM) and optical microscope, of which, the chemical compositions were analyzed by Energy Dispersive Spectrometer (EDS). The results show that voids nucleate by decohesion of Al{sub 2}O{sub 3} inclusions–matrix interface and mainly along the grain boundary, especially, at triangular grain boundary junctions. The tensile processes were simulated by Deform2D under different deformation conditions. The critical damage values were obtained. The model between the critical damage value, temperature and strain rate was established by regression analysis. A combination of numerical simulation and upsetting experiments was applied for verifying the accuracy and reliability of critical damage value. These damage values can be used to predict the initiation of voids during 316LN steel hot forging. So, they have important instructional effects on designing forging technology of 316LN steel.

  4. Consequence and Resilience Modeling for Chemical Supply Chains

    Science.gov (United States)

    Stamber, Kevin L.; Vugrin, Eric D.; Ehlen, Mark A.; Sun, Amy C.; Warren, Drake E.; Welk, Margaret E.

    2011-01-01

    The U.S. chemical sector produces more than 70,000 chemicals that are essential material inputs to critical infrastructure systems, such as the energy, public health, and food and agriculture sectors. Disruptions to the chemical sector can potentially cascade to other dependent sectors, resulting in serious national consequences. To address this concern, the U.S. Department of Homeland Security (DHS) tasked Sandia National Laboratories to develop a predictive consequence modeling and simulation capability for global chemical supply chains. This paper describes that capability , which includes a dynamic supply chain simulation platform called N_ABLE(tm). The paper also presents results from a case study that simulates the consequences of a Gulf Coast hurricane on selected segments of the U.S. chemical sector. The case study identified consequences that include impacted chemical facilities, cascading impacts to other parts of the chemical sector. and estimates of the lengths of chemical shortages and recovery . Overall. these simulation results can DHS prepare for and respond to actual disruptions.

  5. Mathematical Modeling of Tin-Free Chemically-Active Antifouling Paint Behavior

    DEFF Research Database (Denmark)

    Yebra, Diego Meseguer; Kiil, Søren; Dam-Johansen, Kim

    2006-01-01

    Mathematical modeling has been used to characterize and validate the working mechanisms of tin-free, chemically-active antifouling (AF) paints. The model-based analysis of performance data from lab-scale rotary experiments has shown significant differences between antifouling technologies...... of Chemical Engineers....

  6. Remarks on the chemical Fokker-Planck and Langevin equations: Nonphysical currents at equilibrium.

    Science.gov (United States)

    Ceccato, Alessandro; Frezzato, Diego

    2018-02-14

    The chemical Langevin equation and the associated chemical Fokker-Planck equation are well-known continuous approximations of the discrete stochastic evolution of reaction networks. In this work, we show that these approximations suffer from a physical inconsistency, namely, the presence of nonphysical probability currents at the thermal equilibrium even for closed and fully detailed-balanced kinetic schemes. An illustration is given for a model case.

  7. Modeling the Evolution of Female Meiotic Drive in Maize

    Directory of Open Access Journals (Sweden)

    David W. Hall

    2018-01-01

    Full Text Available Autosomal drivers violate Mendel’s law of segregation in that they are overrepresented in gametes of heterozygous parents. For drivers to be polymorphic within populations rather than fixing, their transmission advantage must be offset by deleterious effects on other fitness components. In this paper, we develop an analytical model for the evolution of autosomal drivers that is motivated by the neocentromere drive system found in maize. In particular, we model both the transmission advantage and deleterious fitness effects on seed viability, pollen viability, seed to adult survival mediated by maternal genotype, and seed to adult survival mediated by offspring genotype. We derive general, biologically intuitive conditions for the four most likely evolutionary outcomes and discuss the expected evolution of autosomal drivers given these conditions. Finally, we determine the expected equilibrium allele frequencies predicted by the model given recent estimates of fitness components for all relevant genotypes and show that the predicted equilibrium is within the range observed in maize land races for levels of drive at the low end of what has been observed.

  8. Parameter identification of PEMFC model based on hybrid adaptive differential evolution algorithm

    International Nuclear Information System (INIS)

    Sun, Zhe; Wang, Ning; Bi, Yunrui; Srinivasan, Dipti

    2015-01-01

    In this paper, a HADE (hybrid adaptive differential evolution) algorithm is proposed for the identification problem of PEMFC (proton exchange membrane fuel cell). Inspired by biological genetic strategy, a novel adaptive scaling factor and a dynamic crossover probability are presented to improve the adaptive and dynamic performance of differential evolution algorithm. Moreover, two kinds of neighborhood search operations based on the bee colony foraging mechanism are introduced for enhancing local search efficiency. Through testing the benchmark functions, the proposed algorithm exhibits better performance in convergent accuracy and speed. Finally, the HADE algorithm is applied to identify the nonlinear parameters of PEMFC stack model. Through experimental comparison with other identified methods, the PEMFC model based on the HADE algorithm shows better performance. - Highlights: • We propose a hybrid adaptive differential evolution algorithm (HADE). • The search efficiency is enhanced in low and high dimension search space. • The effectiveness is confirmed by testing benchmark functions. • The identification of the PEMFC model is conducted by adopting HADE.

  9. Application of the evolution theory in modelling of innovation diffusion

    Directory of Open Access Journals (Sweden)

    Krstić Milan

    2016-01-01

    Full Text Available The theory of evolution has found numerous analogies and applications in other scientific disciplines apart from biology. In that sense, today the so-called 'memetic-evolution' has been widely accepted. Memes represent a complex adaptable system, where one 'meme' represents an evolutional cultural element, i.e. the smallest unit of information which can be identified and used in order to explain the evolution process. Among others, the field of innovations has proved itself to be a suitable area where the theory of evolution can also be successfully applied. In this work the authors have started from the assumption that it is also possible to apply the theory of evolution in the modelling of the process of innovation diffusion. Based on the conducted theoretical research, the authors conclude that the process of innovation diffusion in the interpretation of a 'meme' is actually the process of imitation of the 'meme' of innovation. Since during the process of their replication certain 'memes' show a bigger success compared to others, that eventually leads to their natural selection. For the survival of innovation 'memes', their manifestations are of key importance in the sense of their longevity, fruitfulness and faithful replicating. The results of the conducted research have categorically confirmed the assumption of the possibility of application of the evolution theory with the innovation diffusion with the help of innovation 'memes', which opens up the perspectives for some new researches on the subject.

  10. Firework Model: Time Dependent Spectral Evolution of GRB

    Science.gov (United States)

    Barbiellini, Guido; Longo, Francesco; Ghirlanda, G.; Celotti, A.; Bosnjak, Z.

    2004-09-01

    The energetics of the long duration GRB phenomenon is compared with models of a rotating BH in a strong magnetic field generated by an accreting torus. The GRB energy emission is attributed to magnetic field vacuum breakdown that gives origin to a e +/- fireball. Its subsequent evolution is hypothesized in analogy with the in-flight decay of an elementary particle. An anisotropy in the fireball propagation is thus naturally produced. The recent discovery in some GRB of an initial phase characterized by a thermal spectrum could be interpreted as the photon emission of the fireball photosphere when it becomes transparent. In particular, the temporal evolution of the emission can be explained as the effect of a radiative deceleration of the out-moving ejecta.

  11. Estimation of the potential leakage of the chemical munitions based on two hydrodynamical models implemented for the Baltic Sea

    Science.gov (United States)

    Jakacki, Jaromir; Golenko, Mariya

    2014-05-01

    Two hydrodynamical models (Princeton Ocean Model (POM) and Parallel Ocean Program (POP)) have been implemented for the Baltic Sea area that consists of locations of the dumped chemical munitions during II War World. The models have been configured based on similar data source - bathymetry, initial conditions and external forces were implemented based on identical data. The horizontal resolutions of the models are also very similar. Several simulations with different initial conditions have been done. Comparison and analysis of the bottom currents from both models have been performed. Based on it estimating of the dangerous area and critical time have been done. Also lagrangian particle tracking and passive tracer were implemented and based on these results probability of the appearing dangerous doses and its time evolution have been presented. This work has been performed in the frame of the MODUM project financially supported by NATO.

  12. Formal modeling of a system of chemical reactions under uncertainty.

    Science.gov (United States)

    Ghosh, Krishnendu; Schlipf, John

    2014-10-01

    We describe a novel formalism representing a system of chemical reactions, with imprecise rates of reactions and concentrations of chemicals, and describe a model reduction method, pruning, based on the chemical properties. We present two algorithms, midpoint approximation and interval approximation, for construction of efficient model abstractions with uncertainty in data. We evaluate computational feasibility by posing queries in computation tree logic (CTL) on a prototype of extracellular-signal-regulated kinase (ERK) pathway.

  13. Modeling Electric Double-Layers Including Chemical Reaction Effects

    DEFF Research Database (Denmark)

    Paz-Garcia, Juan Manuel; Johannesson, Björn; Ottosen, Lisbeth M.

    2014-01-01

    A physicochemical and numerical model for the transient formation of an electric double-layer between an electrolyte and a chemically-active flat surface is presented, based on a finite elements integration of the nonlinear Nernst-Planck-Poisson model including chemical reactions. The model works...... for symmetric and asymmetric multi-species electrolytes and is not limited to a range of surface potentials. Numerical simulations are presented, for the case of a CaCO3 electrolyte solution in contact with a surface with rate-controlled protonation/deprotonation reactions. The surface charge and potential...... are determined by the surface reactions, and therefore they depends on the bulk solution composition and concentration...

  14. Chemical evolution of deep groundwaters in granites, information acquired from natural systems

    International Nuclear Information System (INIS)

    Toulhoat, P.; Beaucaire, C.; Ouzounian, G.

    1993-01-01

    A research program has been carried out for five years, concerning a major aspect of deep radioactive waste disposals: groundwaters in the host-rock. The following items have been examined: the exact composition of confined waters, excluding those which are found in highly conductive (even deep) fractures; evolution path from surface waters to confined waters; possible influence of the repository on the composition of groundwaters; possible influence of groundwaters on the elements which could escape the repository (major elements, trace elements, radioactive elements). The following methodology is used: groundwater sampling and analysis, identification of the major phenomena controlling element concentration in groundwaters, modelling, modelling validation. (author). 11 refs., 4 figs., 3 tabs

  15. Constraints and entropy in a model of network evolution

    Science.gov (United States)

    Tee, Philip; Wakeman, Ian; Parisis, George; Dawes, Jonathan; Kiss, István Z.

    2017-11-01

    Barabási-Albert's "Scale Free" model is the starting point for much of the accepted theory of the evolution of real world communication networks. Careful comparison of the theory with a wide range of real world networks, however, indicates that the model is in some cases, only a rough approximation to the dynamical evolution of real networks. In particular, the exponent γ of the power law distribution of degree is predicted by the model to be exactly 3, whereas in a number of real world networks it has values between 1.2 and 2.9. In addition, the degree distributions of real networks exhibit cut offs at high node degree, which indicates the existence of maximal node degrees for these networks. In this paper we propose a simple extension to the "Scale Free" model, which offers better agreement with the experimental data. This improvement is satisfying, but the model still does not explain why the attachment probabilities should favor high degree nodes, or indeed how constraints arrive in non-physical networks. Using recent advances in the analysis of the entropy of graphs at the node level we propose a first principles derivation for the "Scale Free" and "constraints" model from thermodynamic principles, and demonstrate that both preferential attachment and constraints could arise as a natural consequence of the second law of thermodynamics.

  16. The ground water chemical characteristics of Beishan area-the China's potential high level radioactive waste repository

    International Nuclear Information System (INIS)

    Yang Tianxiao; Guo Yonghai

    2004-01-01

    The ground water chemical characteristics have impact on nuclide migration in high level waste repository, so the study on the ground water chemical characteristics is an important aspect in site screening and characterization. The geochemical modeling of the reaction trend between ground water and solid phase, the water-rock interaction modeling of the formation and evolution of ground water chemistry, the modeling of the reaction between ground water and nuclear waste are all carried out in this paper to study the ground water chemical characteristics in Beishan area. The study illustrates that the ground water chemical characteristics in Beishan area is favorable to the disposal of high level nuclear waste and to prevent the nuclides migration. (author)

  17. Two-Compartment Pharmacokinetic Models for Chemical Engineers

    Science.gov (United States)

    Kanneganti, Kumud; Simon, Laurent

    2011-01-01

    The transport of potassium permanganate between two continuous-stirred vessels was investigated to help chemical and biomedical engineering students understand two-compartment pharmacokinetic models. Concepts of modeling, mass balance, parameter estimation and Laplace transform were applied to the two-unit process. A good agreement was achieved…

  18. Engineering microbes for efficient production of chemicals

    Science.gov (United States)

    Gong, Wei; Dole, Sudhanshu; Grabar, Tammy; Collard, Andrew Christopher; Pero, Janice G; Yocum, R Rogers

    2015-04-28

    This present invention relates to production of chemicals from microorganisms that have been genetically engineered and metabolically evolved. Improvements in chemical production have been established, and particular mutations that lead to those improvements have been identified. Specific examples are given in the identification of mutations that occurred during the metabolic evolution of a bacterial strain genetically engineered to produce succinic acid. This present invention also provides a method for evaluating the industrial applicability of mutations that were selected during the metabolic evolution for increased succinic acid production. This present invention further provides microorganisms engineered to have mutations that are selected during metabolic evolution and contribute to improved production of succinic acid, other organic acids and other chemicals of commercial interest.

  19. Assessing the Suitability of the ClOud Reflection Algorithm (CORA) in Modelling the Evolution of an Artificial Plasma Cloud in the Ionosphere

    Science.gov (United States)

    Jackson-Booth, N.

    2016-12-01

    Artificial Ionospheric Modification (AIM) attempts to modify the ionosphere in order to alter the propagation environment. It can be achieved through injecting the ionosphere with aerosols, chemicals or radio signals. The effects of any such release can be detected through the deployment of sensors, including ground based high frequency (HF) sounders. During the Metal Oxide Space Clouds (MOSC) experiment (undertaken in April/May 2013 in the Kwajalein Atoll, part of the Marshall Islands) several oblique ionograms were recorded from a ground based HF system. These ionograms were collected over multiple geometries and allowed the effects on the HF propagation environment to be understood. These ionograms have subsequently been used in the ClOud Reflection Algorithm (CORA) to attempt to model the evolution of the cloud following release. This paper describes the latest validation results from CORA, both from testing against ionograms, but also other independent models of cloud evolution from MOSC. For all testing the various cloud models (including that generated by CORA) were incorporated into a background ionosphere through which a 3D numerical ray trace was run to produce synthetic ionograms that could be compared with the ionograms recorded during MOSC.

  20. Fitting models of continuous trait evolution to incompletely sampled comparative data using approximate Bayesian computation.

    Science.gov (United States)

    Slater, Graham J; Harmon, Luke J; Wegmann, Daniel; Joyce, Paul; Revell, Liam J; Alfaro, Michael E

    2012-03-01

    In recent years, a suite of methods has been developed to fit multiple rate models to phylogenetic comparative data. However, most methods have limited utility at broad phylogenetic scales because they typically require complete sampling of both the tree and the associated phenotypic data. Here, we develop and implement a new, tree-based method called MECCA (Modeling Evolution of Continuous Characters using ABC) that uses a hybrid likelihood/approximate Bayesian computation (ABC)-Markov-Chain Monte Carlo approach to simultaneously infer rates of diversification and trait evolution from incompletely sampled phylogenies and trait data. We demonstrate via simulation that MECCA has considerable power to choose among single versus multiple evolutionary rate models, and thus can be used to test hypotheses about changes in the rate of trait evolution across an incomplete tree of life. We finally apply MECCA to an empirical example of body size evolution in carnivores, and show that there is no evidence for an elevated rate of body size evolution in the pinnipeds relative to terrestrial carnivores. ABC approaches can provide a useful alternative set of tools for future macroevolutionary studies where likelihood-dependent approaches are lacking. © 2011 The Author(s). Evolution© 2011 The Society for the Study of Evolution.

  1. Chemical Kinetic Models for Advanced Engine Combustion

    Energy Technology Data Exchange (ETDEWEB)

    Pitz, William J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Mehl, Marco [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Westbrook, Charles K. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2014-10-22

    The objectives for this project are as follows: Develop detailed chemical kinetic models for fuel components used in surrogate fuels for compression ignition (CI), homogeneous charge compression ignition (HCCI) and reactivity-controlled compression-ignition (RCCI) engines; and Combine component models into surrogate fuel models to represent real transportation fuels. Use them to model low-temperature combustion strategies in HCCI, RCCI, and CI engines that lead to low emissions and high efficiency.

  2. Eco-genetic modeling of contemporary life-history evolution.

    Science.gov (United States)

    Dunlop, Erin S; Heino, Mikko; Dieckmann, Ulf

    2009-10-01

    We present eco-genetic modeling as a flexible tool for exploring the course and rates of multi-trait life-history evolution in natural populations. We build on existing modeling approaches by combining features that facilitate studying the ecological and evolutionary dynamics of realistically structured populations. In particular, the joint consideration of age and size structure enables the analysis of phenotypically plastic populations with more than a single growth trajectory, and ecological feedback is readily included in the form of density dependence and frequency dependence. Stochasticity and life-history trade-offs can also be implemented. Critically, eco-genetic models permit the incorporation of salient genetic detail such as a population's genetic variances and covariances and the corresponding heritabilities, as well as the probabilistic inheritance and phenotypic expression of quantitative traits. These inclusions are crucial for predicting rates of evolutionary change on both contemporary and longer timescales. An eco-genetic model can be tightly coupled with empirical data and therefore may have considerable practical relevance, in terms of generating testable predictions and evaluating alternative management measures. To illustrate the utility of these models, we present as an example an eco-genetic model used to study harvest-induced evolution of multiple traits in Atlantic cod. The predictions of our model (most notably that harvesting induces a genetic reduction in age and size at maturation, an increase or decrease in growth capacity depending on the minimum-length limit, and an increase in reproductive investment) are corroborated by patterns observed in wild populations. The predicted genetic changes occur together with plastic changes that could phenotypically mask the former. Importantly, our analysis predicts that evolutionary changes show little signs of reversal following a harvest moratorium. This illustrates how predictions offered by

  3. Online transition matrix identification of the state evolution model for the extended Kalman filter in electrical impedance tomography

    International Nuclear Information System (INIS)

    Moura, Fernando S; Aya, Julio C C; Lima, Raul G; Fleury, Agenor T

    2008-01-01

    One of the electrical impedance tomography objectives is to estimate the electrical resistivity distribution in a domain based only on contour electrical potential measurements caused by an imposed electrical current distribution into the boundary. In biomedical applications, the random walk model is frequently used as evolution model and, under this conditions, it is observed poor tracking ability of the Extended Kalman Filter (EKF). An analytically developed evolution model is not feasible at this moment. The present work investigates the possibility of identifying the evolution model in parallel to the EKF and updating the evolution model with certain periodicity. The evolution model is identified using the history of resistivity distribution obtained by a sensitivity matrix based algorithm. To numerically identify the linear evolution model, it is used the Ibrahim Time Domain Method, normally used to identify the transition matrix on structural dynamics. The investigation was performed by numerical simulations of a time varying domain with the addition of noise. Numerical dificulties to compute the transition matrix were solved using a Tikhonov regularization. The EKF numerical simulations suggest that the tracking ability is significantly improved.

  4. Genealogies in simple models of evolution

    International Nuclear Information System (INIS)

    Brunet, Éric; Derrida, Bernard

    2013-01-01

    We review the statistical properties of the genealogies of a few models of evolution. In the asexual case, selection leads to coalescence times which grow logarithmically with the size of the population, in contrast with the linear growth of the neutral case. Moreover for a whole class of models, the statistics of the genealogies are those of the Bolthausen–Sznitman coalescent rather than the Kingman coalescent in the neutral case. For sexual reproduction in the neutral case, the time to reach the first common ancestors for the whole population and the time for all individuals to have all their ancestors in common are also logarithmic in the population size, as predicted by Chang in 1999. We discuss how these times are modified by introducing selection in a simple way. (paper)

  5. Evolution of the groundwater chemistry around a nuclear waste repository

    International Nuclear Information System (INIS)

    Haworth, A.; Sharland, S.M.; Tasker, P.W.; Tweed, C.J.

    1987-12-01

    Some of the necessary techniques to construct a research model of the evolution of the groundwater under the influence of the backfill material in a nuclear waste repository are developed. These involve various extensions to the coupled ionic migration and chemical equilibria code, CHEQMATE. These extensions have been used in the first stages of a model of the chemical environment within the host rock. In this preliminary model we have considered a concrete backfill material embedded in a clay geology. However, the model is sufficiently flexible that other backfill materials and host rocks may be considered if a good thermodynamical description is available. The preliminary results from the model suggest that over timescales of about a thousand years the natural buffering action of the clay against changes in pH has a significant effect on the scale of perturbation by the ingress of highly alkaline porewater. It seems likely therefore that this type of modelling will have considerable relevance to the safety assessment models. (author)

  6. Students' Visualisation of Chemical Reactions--Insights into the Particle Model and the Atomic Model

    Science.gov (United States)

    Cheng, Maurice M. W.

    2018-01-01

    This paper reports on an interview study of 18 Grade 10-12 students' model-based reasoning of a chemical reaction: the reaction of magnesium and oxygen at the submicro level. It has been proposed that chemical reactions can be conceptualised using two models: (i) the "particle model," in which a reaction is regarded as the simple…

  7. Dynamic modelling of hydrogen evolution effects in the all-vanadium redox flow battery

    International Nuclear Information System (INIS)

    Shah, A.A.; Al-Fetlawi, H.; Walsh, F.C.

    2010-01-01

    A model for hydrogen evolution in an all-vanadium redox flow battery is developed, coupling the dynamic conservation equations for charge, mass and momentum with a detailed description of the electrochemical reactions. Bubble formation at the negative electrode is included in the model, taking into account the attendant reduction in the liquid volume and the transfer of momentum between the gas and liquid phases, using a modified multiphase-mixture approach. Numerical simulations are compared to experimental data for different vanadium concentrations and mean linear electrolyte flow rates, demonstrating good agreement. Comparisons to simulations with negligible hydrogen evolution demonstrate the effect of gas evolution on the efficiency of the battery. The effects of reactant concentration, flow rate, applied current density and gas bubble diameter on hydrogen evolution are investigated. Significant variations in the gas volume fraction and the bubble velocity are predicted, depending on the operating conditions.

  8. Learning of Chemical Equilibrium through Modelling-Based Teaching

    Science.gov (United States)

    Maia, Poliana Flavia; Justi, Rosaria

    2009-01-01

    This paper presents and discusses students' learning process of chemical equilibrium from a modelling-based approach developed from the use of the "Model of Modelling" diagram. The investigation was conducted in a regular classroom (students 14-15 years old) and aimed at discussing how modelling-based teaching can contribute to students…

  9. A model of epigenetic evolution based on theory of open quantum systems.

    Science.gov (United States)

    Asano, Masanari; Basieva, Irina; Khrennikov, Andrei; Ohya, Masanori; Tanaka, Yoshiharu; Yamato, Ichiro

    2013-12-01

    We present a very general model of epigenetic evolution unifying (neo-)Darwinian and (neo-)Lamarckian viewpoints. The evolution is represented in the form of adaptive dynamics given by the quantum(-like) master equation. This equation describes development of the information state of epigenome under the pressure of an environment. We use the formalism of quantum mechanics in the purely operational framework. (Hence, our model has no direct relation to quantum physical processes inside a cell.) Thus our model is about probabilities for observations which can be done on epigenomes and it does not provide a detailed description of cellular processes. Usage of the operational approach provides a possibility to describe by one model all known types of cellular epigenetic inheritance.

  10. Standard cosmological evolution in the f(R) model to Kaluza-Klein cosmology

    International Nuclear Information System (INIS)

    Aghmohammadi, A; Abolhassani, M R; Saaidi, Kh; Vajdi, A

    2009-01-01

    In this paper, using f(R) theory of gravity we explicitly calculate cosmological evolution in the presence of a perfect fluid source in four- and five-dimensional space-time in which this cosmological evolution in self-creation is presented by Reddy et al (2009 Int. J. Theor. Phys. 48 10). An exact cosmological model is presented using a relation between Einstein's gravity field equation components due to a metric with the same component from f(R) theory of gravity. Some physics and kinematical properties of the model are also discussed.

  11. Ground water chemical evolution of Pocos de Caldas - Minas Gerais State -Brazil

    International Nuclear Information System (INIS)

    Cruz, W.B.; Peixoto, C.A.M.

    1991-01-01

    The chemical evolution and the origin of the groundwater, cold and thermal springs composition are analysed related to the geochemical environment of the Pocos de Caldas alkaline complex. The thermal waters origin are related to a large and deep open fracture system in three main directions: N14E, N50E and E-W. The tritium content when simultaneously analysed with the deuterium and oxygen-18 set show that thermal waters are old meteoric waters (30-40 years of age). On the other hand, the cold springs that circulate on the superficial levels are more recent, which is a characteristic of an acid oxidizing environment without sulfides and greater concentration of free CO 2 and Rn 222 . The pH increases slowly with depth and also the H C O 3 - , Na + , SO 4 2- and the Si O 2 content. High concentrations of fluoride follow this process. Reducing environment with an increase in the sulphide content and a decrease in radioactivity are trends in the system studied. (author)

  12. The metastable dynamo model of stellar rotational evolution

    International Nuclear Information System (INIS)

    Brown, Timothy M.

    2014-01-01

    This paper introduces a new empirical model for the rotational evolution of Sun-like stars—those with surface convection zones and non-convective interior regions. Previous models do not match the morphology of observed (rotation period)-color diagrams, notably the existence of a relatively long-lived 'C-sequence' of fast rotators first identified by Barnes. This failure motivates the Metastable Dynamo Model (MDM) described here. The MDM posits that stars are born with their magnetic dynamos operating in a mode that couples very weakly to the stellar wind, so their (initially very short) rotation periods at first change little with time. At some point, this mode spontaneously and randomly changes to a strongly coupled mode, the transition occurring with a mass-dependent lifetime that is of the order of 100 Myr. I show that with this assumption, one can obtain good fits to observations of young clusters, particularly for ages of 150-200 Myr. Previous models and the MDM both give qualitative agreement with the morphology of the slower-rotating 'I-sequence' stars, but none of them have been shown to accurately reproduce the stellar-mass-dependent evolution of the I-sequence stars, especially for clusters older than a few hundred million years. I discuss observational experiments that can test aspects of the MDM, and speculate that the physics underlying the MDM may be related to other situations described in the literature, in which stellar dynamos may have a multi-modal character.

  13. Modelling sediment dynamics due to hillslope-river interactions : incorporating fluvial behaviour in landscape evolution model LAPSUS

    NARCIS (Netherlands)

    Baartman, Jantiene E. M.; van Gorp, Wouter; Temme, Arnaud J. A. M.; Schoorl, Jeroen M.

    Landscape evolution models (LEMs) simulate the three-dimensional development of landscapes over time. Different LEMs have different foci, e.g. erosional behaviour, river dynamics, the fluvial domain, hillslopes or a combination. LEM LAPSUS is a relatively simple cellular model operating on

  14. On microscopic simulations of systems with model chemical reactions

    International Nuclear Information System (INIS)

    Gorecki, J.; Gorecka, J.N.

    1998-01-01

    Large scale computer simulations of model chemical systems play the role of idealized experiments in which theories may be tested. In this paper we present two applications of microscopic simulations based on the reactive hard sphere model. We investigate the influence of internal fluctuations on an oscillating chemical system and observe how they modify the phase portrait of it. Another application, we consider, is concerned with the propagation of a chemical wave front associated with a thermally activated reaction. It is shown that the nonequilibrium effects increase the front velocity if compared with the velocity of the front generated by a nonactivated process characterized by the same rate constant. (author)

  15. Multilevel modeling of micromechanics and phase formation for microstructural evolution of magnetic zones

    International Nuclear Information System (INIS)

    Suwa, Yoshihiro; Aizawa, Tatsuhiko; Takaya, Shigeru; Nagae, Yuji; Aoto, Kazumi

    2005-03-01

    The present research aims at a proposal of theoretical treatise to describe the local phase transformation from austenite to ferrite in the stainless steels under hot cyclic fatigue conditions. In experiments, this local phase transformation is detected as a magnetized region in the non-magnetic matrix after low-cycle fatigue test at the elevated temperature. The theoretical frame proposed here is composed of two methodologies. In the first approach, microstructure evolution with γ → α transformation is described by the phase field method. In the second approach, micromechanical method on the basis of the unit cell modeling is proposed to develop a new micromechanical analysis. The details of two approached are summarized in the following. (1) Phase formation simulation by the phase field method. Most of reports have started that γ-α phase transformation as a creep damage is induced by dechromization, which comes from carbide precipitation around grain boundaries. A new theoretical treatise is proposed for simulating this γ → α transformation in Fe-Cr-Ni system. Stabilities of both phases are investigated for various chemical compositions. Furthermore, in order to investigate dechromization phenomena in Fe-Cr-Ni-C system, a new theoretical frame is also proposed to handle an interstitial element in phase field method. (2) Low cycle fatigue elasto-plastic analysis by the unit-cell modeling. In experiments, the magnetized zones are generated to distribute at the vicinity of the hard, delta-phase inclusion in the austenitic matrix. The cumulative plastic region advances in the surroundings of this hard inclusion with increasing the number of cycles in the controlled strain range. This predicted profile of cumulative plastic regions corresponds to the experimentally measured, magnetized zones. In addition, the effect of geometric configuration of this inclusion on the plastic region evolution has close relationship of creep damage advancement in experiments

  16. Modeling of multiphase flow with solidification and chemical reaction in materials processing

    Science.gov (United States)

    Wei, Jiuan

    moving the side insulation layer upward. It is possible to produce high quality crystal with a good combination of heating and cooling. SiC based ceramic materials fabricated by polymer pyrolysis and synthesis becomes a promising candidate for nuclear applications. To obtain high uniformity of microstructure/concentration fuel without crack at high operating temperature, it is important to understand transport phenomena in material processing at different scale levels. In our prior work, a system level model based on reactive porous media theory was developed to account for the pyrolysis process in uranium-ceramic nuclear fabrication In this thesis, a particle level mesoscopic model based on the Smoothed Particle Hydrodynamics (SPH) is developed for modeling the synthesis of filler U3O8 particles and SiC matrix. The system-level model provides the thermal boundary conditions needed in the particle level simulation. The evolution of particle concentration and structure as well as composition of composite produced will be investigated. Since the process temperature and heat flux play the important roles in material quality and uniformity, the effects of heating rate at different directions, filler particle size and distribution on uniformity and microstructure of the final product are investigated. Uncertainty issue is also discussed. For the multiphase flow with directional solidification, a system level based on FVM is established. In this model, melt convection, temperature distribution, phase change and solidification interface can be investigated. For the multiphase flow with chemical reaction, a particle level model based on SPH method is developed to describe the pyrolysis and synthesis process of uranium-ceramic nuclear fuel. Due to its mesh-free nature, SPH can easily handle the problems with multi phases and components, large deformation, chemical reactions and even solidifications. A multi-scale meso-macroscopic approach, which combine a mesoscopic model based

  17. Evolution of microbiological and physico-chemical quality of pasteurized milk

    Directory of Open Access Journals (Sweden)

    Natalia Gonzaga

    2015-11-01

    Full Text Available Milk quality is defined, among other parameters, by a reduced number of spoilage microorganisms, low somatic cell count and the absence of pathogens and chemical waste. Several studies conducted in different regions of the country have emphasized the high percentage of samples not complying with the standard. The purpose of this study was to evaluate the evolution of microbiological and physicochemical quality of pasteurized milk produced in the State of Paraná over 7 years. A total of 457 samples of pasteurized milk were analyzed, 104 samples in 2008, 269 samples in 2011 and 84 samples in 2014. The samples were subjected to physicochemical analysis of cryoscopy and enzyme search for alkaline phosphatase and peroxidase. Regarding microbiological tests, coliform counts were performed at 30°C and 45°C and count plate pattern. In the laboratory, physicochemical analysis were performed according to the Normative 68 and microbiological as normative instruction 62, both of the Brazilian Ministry of Agriculture, Livestock and Food Supply. The results showed that over the years the microbiological quality of milk decreased, with an increase of non-standard samples. For enzymes alkaline phosphatase, peroxidase, the pasteurization temperature has been observed over time and the overheating of the milk was more frequent in 2011. Fraud by addition of water in milk has either decreased or become more sophisticated, making its detection difficult.

  18. Geometrothermodynamic model for the evolution of the Universe

    Energy Technology Data Exchange (ETDEWEB)

    Gruber, Christine; Quevedo, Hernando, E-mail: christine.gruber@correo.nucleares.unam.mx, E-mail: quevedo@nucleares.unam.mx [Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, AP 70543, México, DF 04510 (Mexico)

    2017-07-01

    Using the formalism of geometrothermodynamics to derive a fundamental thermodynamic equation, we construct a cosmological model in the framework of relativistic cosmology. In a first step, we describe a system without thermodynamic interaction, and show it to be equivalent to the standard ΛCDM paradigm. The second step includes thermodynamic interaction and produces a model consistent with the main features of inflation. With the proposed fundamental equation we are thus able to describe all the known epochs in the evolution of our Universe, starting from the inflationary phase.

  19. Predicting soil formation on the basis of transport-limited chemical weathering

    Science.gov (United States)

    Yu, Fang; Hunt, Allen Gerhard

    2018-01-01

    Soil production is closely related to chemical weathering. It has been shown that, under the assumption that chemical weathering is limited by solute transport, the process of soil production is predictable. However, solute transport in soil cannot be described by Gaussian transport. In this paper, we propose an approach based on percolation theory describing non-Gaussian transport of solute to predict soil formation (the net production of soil) by considering both soil production from chemical weathering and removal of soil from erosion. Our prediction shows agreement with observed soil depths in the field. Theoretical soil formation rates are also compared with published rates predicted using soil age-profile thickness (SAST) method. Our formulation can be incorporated directly into landscape evolution models on a point-to-point basis as long as such models account for surface water routing associated with overland flow. Further, our treatment can be scaled-up to address complications associated with continental-scale applications, including those from climate change, such as changes in vegetation, or surface flow organization. The ability to predict soil formation rates has implications for understanding Earth's climate system on account of the relationship to chemical weathering of silicate minerals with the associated drawdown of atmospheric carbon, but it is also important in geomorphology for understanding landscape evolution, including for example, the shapes of hillslopes, and the net transport of sediments to sedimentary basins.

  20. Thermal-chemical Mantle Convection Models With Adaptive Mesh Refinement

    Science.gov (United States)

    Leng, W.; Zhong, S.

    2008-12-01

    In numerical modeling of mantle convection, resolution is often crucial for resolving small-scale features. New techniques, adaptive mesh refinement (AMR), allow local mesh refinement wherever high resolution is needed, while leaving other regions with relatively low resolution. Both computational efficiency for large- scale simulation and accuracy for small-scale features can thus be achieved with AMR. Based on the octree data structure [Tu et al. 2005], we implement the AMR techniques into the 2-D mantle convection models. For pure thermal convection models, benchmark tests show that our code can achieve high accuracy with relatively small number of elements both for isoviscous cases (i.e. 7492 AMR elements v.s. 65536 uniform elements) and for temperature-dependent viscosity cases (i.e. 14620 AMR elements v.s. 65536 uniform elements). We further implement tracer-method into the models for simulating thermal-chemical convection. By appropriately adding and removing tracers according to the refinement of the meshes, our code successfully reproduces the benchmark results in van Keken et al. [1997] with much fewer elements and tracers compared with uniform-mesh models (i.e. 7552 AMR elements v.s. 16384 uniform elements, and ~83000 tracers v.s. ~410000 tracers). The boundaries of the chemical piles in our AMR code can be easily refined to the scales of a few kilometers for the Earth's mantle and the tracers are concentrated near the chemical boundaries to precisely trace the evolvement of the boundaries. It is thus very suitable for our AMR code to study the thermal-chemical convection problems which need high resolution to resolve the evolvement of chemical boundaries, such as the entrainment problems [Sleep, 1988].

  1. 4D modeling of salt-sediment interactions during diapir evolution

    Energy Technology Data Exchange (ETDEWEB)

    Callot, J.P.; Rondon, D.; Letouzey, J. [IFP, Rueil Malmaison (France); Krajewski, P. [Gaz de France-PEG, Lingen (Germany); Rigollet, C. [Gaz de France, St. Denis la Plaine (France)

    2007-09-13

    We performed sand/silicon models imaged with X-ray tomography and reconstructed by 3D geomodelling for the study of (1) the interaction between host rock and salt diapir during diapir growth, and (2) the evolution of intra salt brittle rocks during diapir ascent. X-ray tomography is a non destructive imaging technique which allows us to follow the 4D evolution of the analogue model. Salt is modelled by Newtonian silicone putty and the internal rock layer, as well as the sedimentary host rock, by a granular Mohr-Coulomb material, generally coryndon. The analogue models are then compared to natural examples, the evolution of which is obtained through 3D restoration of the structures. (1) A 4D evolutionary scenario for a salt diapir development was originally proposed by Trusheim (1960) and discussed later on by Vendeville (1999) among others (Ge et al., 1997; Zirngast et al., 1996). This scenario is reproduced through analogue models to test the relative importance of (1) extensional tectonics, (2) sediment progradations, and (3) source layer depletion and rim-syncline touchdown, in the evolution of a diapir. The comparison of our results with the restored natural analogue shows that the main parameter remains (1) the rim-syncline touchdown and (2) the unloading of the diapir due to erosion. The latter accounts for a drop in strength necessary to allow for the flank rotation and down building of the diapir. Extensional stresses and sediment progradations will also amplify the halokinesis. (2) Salt diapirs from the Middle East or in Southern Permian Basin petroleum province show exotic blocks at outcrop and in salt mines, known as 'stringers' in subsurface data, usually composed of anhydrite, dolomite, marls or carbonates. These stringers, which constitute major structures inside the salt diapir, can reach a few km in size and originate from pre-existing brittle rock layers embedded in the salt layer. Stringers of the Ara carbonate within the Precambrian

  2. NEW CHEMICAL PROFILES FOR THE ASTEROSEISMOLOGY OF ZZ CETI STARS

    International Nuclear Information System (INIS)

    Althaus, L. G.; Corsico, A. H.; Romero, A. D.; Miller Bertolami, M. M.; Bischoff-Kim, A.; Renedo, I.; Garcia-Berro, E.

    2010-01-01

    We compute new chemical profiles for the core and envelope of white dwarfs appropriate for pulsational studies of ZZ Ceti stars. These profiles are extracted from the complete evolution of progenitor stars, evolved through the main sequence and the thermally pulsing asymptotic giant branch (AGB) stages, and from time-dependent element diffusion during white dwarf evolution. We discuss the importance of the initial-final mass relationship for the white dwarf carbon-oxygen composition. In particular, we find that the central oxygen abundance may be underestimated by about 15% if the white dwarf mass is assumed to be the hydrogen-free core mass before the first thermal pulse. We also discuss the importance for the chemical profiles expected in the outermost layers of ZZ Ceti stars of the computation of the thermally pulsing AGB phase and of the phase in which element diffusion is relevant. We find a strong dependence of the outer layer chemical stratification on the stellar mass. In particular, in the less massive models, the double-layered structure in the helium layer built up during the thermally pulsing AGB phase is not removed by diffusion by the time the ZZ Ceti stage is reached. Finally, we perform adiabatic pulsation calculations and discuss the implications of our new chemical profiles for the pulsational properties of ZZ Ceti stars. We find that the whole g-mode period spectrum and the mode-trapping properties of these pulsating white dwarfs as derived from our new chemical profiles are substantially different from those based on chemical profiles widely used in existing asteroseismological studies. Thus, we expect the asteroseismological models derived from our chemical profiles to be significantly different from those found thus far.

  3. Evolution of the Radial Abundance Gradient and Cold Gas along the Milky Way Disk

    Science.gov (United States)

    Chen, Q. S.; Chang, R. X.; Yin, J.

    2014-03-01

    We have constructed a phenomenological model of the chemical evolution of the Milky Way disk, and treated the molecular and atomic gas separately. Using this model, we explore the radial profiles of oxygen abundance, the surface density of cold gas, and their time evolutions. It is shown that the model predictions are very sensitive to the adopted infall time-scale. By comparing the model predictions with the observations, we find that the model adopting the star formation law based on H_2 can properly predict the observed radial distributions of cold gas and oxygen abundance gradient along the disk. We also compare the model results with the predictions of the model which adopts the instantaneous recycling approximation (IRA), and find that the IRA assumption has little influence on the model results, especially in the low-density gas region.

  4. Evolution before genes

    Directory of Open Access Journals (Sweden)

    Vasas Vera

    2012-01-01

    Full Text Available Abstract Background Our current understanding of evolution is so tightly linked to template-dependent replication of DNA and RNA molecules that the old idea from Oparin of a self-reproducing 'garbage bag' ('coacervate' of chemicals that predated fully-fledged cell-like entities seems to be farfetched to most scientists today. However, this is exactly the kind of scheme we propose for how Darwinian evolution could have occurred prior to template replication. Results We cannot confirm previous claims that autocatalytic sets of organic polymer molecules could undergo evolution in any interesting sense by themselves. While we and others have previously imagined inhibition would result in selectability, we found that it produced multiple attractors in an autocatalytic set that cannot be selected for. Instead, we discovered that if general conditions are satisfied, the accumulation of adaptations in chemical reaction networks can occur. These conditions are the existence of rare reactions producing viable cores (analogous to a genotype, that sustains a molecular periphery (analogous to a phenotype. Conclusions We conclude that only when a chemical reaction network consists of many such viable cores, can it be evolvable. When many cores are enclosed in a compartment there is competition between cores within the same compartment, and when there are many compartments, there is between-compartment competition due to the phenotypic effects of cores and their periphery at the compartment level. Acquisition of cores by rare chemical events, and loss of cores at division, allows macromutation, limited heredity and selectability, thus explaining how a poor man's natural selection could have operated prior to genetic templates. This is the only demonstration to date of a mechanism by which pre-template accumulation of adaptation could occur. Reviewers This article was reviewed by William Martin and Eugene Koonin.

  5. Evolution of near-field physico-chemical characteristics of the SFR repository

    International Nuclear Information System (INIS)

    Savage, D.; Stenhouse, M.; Benbow, S.

    2000-08-01

    The evaluation of the post-closure performance of the SFR repository needs to consider time dependent evolution of the repository environment. Time-dependent reaction of near-field barriers (cement, steel, bentonite) with saturating groundwater will lead to the development of hyper alkaline repository pore fluids, chemically reducing conditions, and ultimately, the generation of gas through anaerobic corrosion of metals. Cement and concrete will act as chemical conditioning agents to minimise metal corrosion and ultimately, maximise radioelement sorption. The chemical and physical evolution of cement and concrete through reaction with ambient groundwater will thus affect sorption processes through changes in pH, complexing ligands, and solid surface properties. It is desirable that these changes be incorporated into the safety assessment. The sorption behaviour of radionuclides in cementitious systems has been reviewed in detail. The available evidence from experimental work carried out on the influence of organic materials on the sorption behaviour of radionuclides, indicates that most organic degradation products will not affect sorption significantly at the concentrations expected in a cementitious repository. The notable exception to this conclusion involves the degradation products of cellulose and, in particular, polycarboxylic acids represented by iso-saccharinic acid (ISA). Results using ISA indicate a significant reduction in sorption of Pu, by several orders of magnitude, for an ISA concentration of about 10 -3 M. More recent data indicate that the negative effect is not as great, though still significant. Therefore, some scoping calculations are advisable to determine how realistic an ISA concentration of about 10 -3 M would be for the SFR repository and to estimate concentrations of other relevant organic compounds, in particular EDTA, for comparison. Scoping calculations relevant to the longevity of hyper alkaline pore fluid conditions at SFR have been

  6. Model for texture evolution in cold rolling of 2.4 wt.-% Si non-oriented electrical steel

    Science.gov (United States)

    Wei, X.; Hojda, S.; Dierdorf, J.; Lohmar, J.; Hirt, G.

    2017-10-01

    Iron loss and limited magnetic flux density are constraints for NGO electrical steel used in highly efficient electrical machinery cores. The most important factors that affect these properties are the final microstructure and the texture of the NGO steel. Reviewing the whole process chain, cold rolling plays an important role because the recrystallization and grain growth during the final heat treatment can be strongly affected by the stored energy and microstructure of cold rolling, and some texture characteristics can be inherited as well. Therefore, texture evolution during cold rolling of NGO steel is worth a detailed investigation. In this paper, texture evolution in cold rolling of non-oriented (NGO) electrical steel is simulated with a crystal plasticity finite element method (CPFEM) model. In previous work, a CPFEM model has been implemented for simulating the texture evolution with periodic boundary conditions and a phenomenological constitutive law. In a first step the microstructure in the core of the workpiece was investigated and mapped to a representative volume element to predict the texture evolution. In this work an improved version of the CPFEM model is described that better reflects the texture evolution in cold rolling of NGO electrical steel containing 2.4 wt.-% Si. This is achieved by applying the deformation gradient and calibrating the flow curve within the CPFEM model. Moreover, the evolution of dislocation density is calculated and visualized in this model. An in depth comparison of the numerical and experimental results reveals, that the improved CPFEM model is able to represent the important characteristics of texture evolution in the core of the workpiece during cold rolling with high precision.

  7. A chemical model for the interstellar medium in galaxies

    OpenAIRE

    Bovino, S.; Grassi, Tommaso; Capelo, P. R.; Schleicher, D. R. G.; Banerjee, R.

    2016-01-01

    Aims: We present and test chemical models for three-dimensional hydrodynamical simulations of galaxies. We explore the effect of changing key parameters such as metallicity, radiation, and non-equilibrium versus equilibrium metal cooling approximations on the transition between the gas phases in the interstellar medium. Methods: The microphysics was modelled by employing the public chemistry package KROME, and the chemical networks were tested to work in a wide range of densities and temp...

  8. Morphology evolution and nanostructure of chemical looping transition metal oxide materials upon redox processes

    International Nuclear Information System (INIS)

    Qin, Lang; Cheng, Zhuo; Guo, Mengqing; Fan, Jonathan A.; Fan, Liang-Shih

    2017-01-01

    Transition metal are heavily used in chemical looping technologies because of their high oxygen carrying capacity and high thermal reactivity. These oxygen activities result in the oxide formation and oxygen vacancy formation that affect the nanoscale crystal phase and morphology within these materials and their subsequent bulk chemical behavior. In this study, two selected earlier transition metals manganese and cobalt as well as two selected later transition metals copper and nickel that are important to chemical looping reactions are investigated when they undergo cyclic redox reactions. We found Co microparticles exhibited increased CoO impurity presence when oxidized to Co_3O_4 upon cyclic oxidation; CuO redox cycles prefer to be limited to a reduced form of Cu_2O and an oxidized form of CuO; Mn microparticles were oxidized to a mixed phases of MnO and Mn_3O_4, which causes delamination during oxidation. For Ni microparticles, a dense surface were observed during the redox reaction. The atomistic thermodynamics methods and density functional theory (DFT) calculations are carried out to elucidate the effect of oxygen dissociation and migration on the morphological evolution of nanostructures during the redox processes. Our results indicate that the earlier transition metals (Mn and Co) tend to have stronger interaction with O_2 than the later transition metals (Ni and Cu). Also, our modified Brønsted−Evans−Polanyi (BEP) relationship for reaction energies and total reaction barriers reveals that reactions of earlier transition metals are more exergonic and have lower oxygen dissociation barriers than those of later transition metals. In addition, it was found that for these transition metal oxides the oxygen vacancy formation energies increase with the depth. The oxide in the higher oxidation state of transition metal has lower vacancy formation energy, which can facilitate forming the defective nanostructures. The fundamental understanding of these metal

  9. Entropy in the Tangled Nature Model of Evolution

    Directory of Open Access Journals (Sweden)

    Ty N. F. Roach

    2017-04-01

    Full Text Available Applications of entropy principles to evolution and ecology are of tantamount importance given the central role spatiotemporal structuring plays in both evolution and ecological succession. We obtain here a qualitative interpretation of the role of entropy in evolving ecological systems. Our interpretation is supported by mathematical arguments using simulation data generated by the Tangled Nature Model (TNM, a stochastic model of evolving ecologies. We define two types of configurational entropy and study their empirical time dependence obtained from the data. Both entropy measures increase logarithmically with time, while the entropy per individual decreases in time, in parallel with the growth of emergent structures visible from other aspects of the simulation. We discuss the biological relevance of these entropies to describe niche space and functional space of ecosystems, as well as their use in characterizing the number of taxonomic configurations compatible with different niche partitioning and functionality. The TNM serves as an illustrative example of how to calculate and interpret these entropies, which are, however, also relevant to real ecosystems, where they can be used to calculate the number of functional and taxonomic configurations that an ecosystem can realize.

  10. Defect evolution in cosmology and condensed matter quantitative analysis with the velocity-dependent one-scale model

    CERN Document Server

    Martins, C J A P

    2016-01-01

    This book sheds new light on topological defects in widely differing systems, using the Velocity-Dependent One-Scale Model to better understand their evolution. Topological defects – cosmic strings, monopoles, domain walls or others - necessarily form at cosmological (and condensed matter) phase transitions. If they are stable and long-lived they will be fossil relics of higher-energy physics. Understanding their behaviour and consequences is a key part of any serious attempt to understand the universe, and this requires modelling their evolution. The velocity-dependent one-scale model is the only fully quantitative model of defect network evolution, and the canonical model in the field. This book provides a review of the model, explaining its physical content and describing its broad range of applicability.

  11. Modeling food matrix effects on chemical reactivity: Challenges and perspectives.

    Science.gov (United States)

    Capuano, Edoardo; Oliviero, Teresa; van Boekel, Martinus A J S

    2017-06-29

    The same chemical reaction may be different in terms of its position of the equilibrium (i.e., thermodynamics) and its kinetics when studied in different foods. The diversity in the chemical composition of food and in its structural organization at macro-, meso-, and microscopic levels, that is, the food matrix, is responsible for this difference. In this viewpoint paper, the multiple, and interconnected ways the food matrix can affect chemical reactivity are summarized. Moreover, mechanistic and empirical approaches to explain and predict the effect of food matrix on chemical reactivity are described. Mechanistic models aim to quantify the effect of food matrix based on a detailed understanding of the chemical and physical phenomena occurring in food. Their applicability is limited at the moment to very simple food systems. Empirical modeling based on machine learning combined with data-mining techniques may represent an alternative, useful option to predict the effect of the food matrix on chemical reactivity and to identify chemical and physical properties to be further tested. In such a way the mechanistic understanding of the effect of the food matrix on chemical reactions can be improved.

  12. Persistent local chemical bonds in intermetallic phase formation

    Energy Technology Data Exchange (ETDEWEB)

    Bai, Yanwen [Key Laboratory for Liquid–Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, Jinan 250061 (China); Bian, Xiufang, E-mail: xfbian@sdu.edu.cn [Key Laboratory for Liquid–Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, Jinan 250061 (China); Qin, Xubo [Key Laboratory for Liquid–Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, Jinan 250061 (China); Zhang, Shuo; Huang, Yuying [Shanghai Synchrotron Radiation Facilities, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201204 (China)

    2014-05-01

    We found a direct evidence for the existence of the local chemical Bi–In bonds in the BiIn{sub 2} melt. These bonds are strong and prevail, dominating the structure evolution of the intermetallic clusters. From the local structure of the melt-quenched BiIn{sub 2} ribbon, the chemical Bi–In bonds strengthen compared with those in the equilibrium solidified alloy. The chemical bonds in BiIn{sub 2} melt retain to solid during a rapid quenching process. The results suggest that the intermetallic clusters in the melt evolve into the as-quenched intermetallic phase, and the intermetallic phase originates from the chemical bonds between unlike atoms in the melt. The chemical bonds preserve the chemical ordered clusters and dominate the clusters evolution.

  13. Modeling chemical reactions for drug design.

    Science.gov (United States)

    Gasteiger, Johann

    2007-01-01

    Chemical reactions are involved at many stages of the drug design process. This starts with the analysis of biochemical pathways that are controlled by enzymes that might be downregulated in certain diseases. In the lead discovery and lead optimization process compounds have to be synthesized in order to test them for their biological activity. And finally, the metabolism of a drug has to be established. A better understanding of chemical reactions could strongly help in making the drug design process more efficient. We have developed methods for quantifying the concepts an organic chemist is using in rationalizing reaction mechanisms. These methods allow a comprehensive modeling of chemical reactivity and thus are applicable to a wide variety of chemical reactions, from gas phase reactions to biochemical pathways. They are empirical in nature and therefore allow the rapid processing of large sets of structures and reactions. We will show here how methods have been developed for the prediction of acidity values and of the regioselectivity in organic reactions, for designing the synthesis of organic molecules and of combinatorial libraries, and for furthering our understanding of enzyme-catalyzed reactions and of the metabolism of drugs.

  14. Evolution of near-field physico-chemical characteristics of the SFR repository

    Energy Technology Data Exchange (ETDEWEB)

    Savage, D [Quintessa Ltd., Nottingham (United Kingdom); Stenhouse, M [Monitor Scientific LLC, Denver, CO (United States); Benbow, S [Quintessa Ltd., Henley-on-Thames (United Kingdom)

    2000-08-01

    The evaluation of the post-closure performance of the SFR repository needs to consider time dependent evolution of the repository environment. Time-dependent reaction of near-field barriers (cement, steel, bentonite) with saturating groundwater will lead to the development of hyper alkaline repository pore fluids, chemically reducing conditions, and ultimately, the generation of gas through anaerobic corrosion of metals. Cement and concrete will act as chemical conditioning agents to minimise metal corrosion and ultimately, maximise radioelement sorption. The chemical and physical evolution of cement and concrete through reaction with ambient groundwater will thus affect sorption processes through changes in pH, complexing ligands, and solid surface properties. It is desirable that these changes be incorporated into the safety assessment. The sorption behaviour of radionuclides in cementitious systems has been reviewed in detail. The available evidence from experimental work carried out on the influence of organic materials on the sorption behaviour of radionuclides, indicates that most organic degradation products will not affect sorption significantly at the concentrations expected in a cementitious repository. The notable exception to this conclusion involves the degradation products of cellulose and, in particular, polycarboxylic acids represented by iso-saccharinic acid (ISA). Results using ISA indicate a significant reduction in sorption of Pu, by several orders of magnitude, for an ISA concentration of about 10{sup -3} M. More recent data indicate that the negative effect is not as great, though still significant. Therefore, some scoping calculations are advisable to determine how realistic an ISA concentration of about 10{sup -3} M would be for the SFR repository and to estimate concentrations of other relevant organic compounds, in particular EDTA, for comparison. Scoping calculations relevant to the longevity of hyper alkaline pore fluid conditions at SFR

  15. Center for Integrated Nanotechnologies (CINT) Chemical Release Modeling Evaluation

    Energy Technology Data Exchange (ETDEWEB)

    Stirrup, Timothy Scott [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2016-12-20

    This evaluation documents the methodology and results of chemical release modeling for operations at Building 518, Center for Integrated Nanotechnologies (CINT) Core Facility. This evaluation is intended to supplement an update to the CINT [Standalone] Hazards Analysis (SHA). This evaluation also updates the original [Design] Hazards Analysis (DHA) completed in 2003 during the design and construction of the facility; since the original DHA, additional toxic materials have been evaluated and modeled to confirm the continued low hazard classification of the CINT facility and operations. This evaluation addresses the potential catastrophic release of the current inventory of toxic chemicals at Building 518 based on a standard query in the Chemical Information System (CIS).

  16. The Biological Big Bang model for the major transitions in evolution

    Directory of Open Access Journals (Sweden)

    Koonin Eugene V

    2007-08-01

    Full Text Available Abstract Background Major transitions in biological evolution show the same pattern of sudden emergence of diverse forms at a new level of complexity. The relationships between major groups within an emergent new class of biological entities are hard to decipher and do not seem to fit the tree pattern that, following Darwin's original proposal, remains the dominant description of biological evolution. The cases in point include the origin of complex RNA molecules and protein folds; major groups of viruses; archaea and bacteria, and the principal lineages within each of these prokaryotic domains; eukaryotic supergroups; and animal phyla. In each of these pivotal nexuses in life's history, the principal "types" seem to appear rapidly and fully equipped with the signature features of the respective new level of biological organization. No intermediate "grades" or intermediate forms between different types are detectable. Usually, this pattern is attributed to cladogenesis compressed in time, combined with the inevitable erosion of the phylogenetic signal. Hypothesis I propose that most or all major evolutionary transitions that show the "explosive" pattern of emergence of new types of biological entities correspond to a boundary between two qualitatively distinct evolutionary phases. The first, inflationary phase is characterized by extremely rapid evolution driven by various processes of genetic information exchange, such as horizontal gene transfer, recombination, fusion, fission, and spread of mobile elements. These processes give rise to a vast diversity of forms from which the main classes of entities at the new level of complexity emerge independently, through a sampling process. In the second phase, evolution dramatically slows down, the respective process of genetic information exchange tapers off, and multiple lineages of the new type of entities emerge, each of them evolving in a tree-like fashion from that point on. This biphasic model

  17. Optimality models in the age of experimental evolution and genomics

    OpenAIRE

    Bull, J. J.; Wang, I.-N.

    2010-01-01

    Optimality models have been used to predict evolution of many properties of organisms. They typically neglect genetic details, whether by necessity or design. This omission is a common source of criticism, and although this limitation of optimality is widely acknowledged, it has mostly been defended rather than evaluated for its impact. Experimental adaptation of model organisms provides a new arena for testing optimality models and for simultaneously integrating genetics. First, an experimen...

  18. Modeling of chemical exergy of agricultural biomass using improved general regression neural network

    International Nuclear Information System (INIS)

    Huang, Y.W.; Chen, M.Q.; Li, Y.; Guo, J.

    2016-01-01

    A comprehensive evaluation for energy potential contained in agricultural biomass was a vital step for energy utilization of agricultural biomass. The chemical exergy of typical agricultural biomass was evaluated based on the second law of thermodynamics. The chemical exergy was significantly influenced by C and O elements rather than H element. The standard entropy of the samples also was examined based on their element compositions. Two predicted models of the chemical exergy were developed, which referred to a general regression neural network model based upon the element composition, and a linear model based upon the high heat value. An auto-refinement algorithm was firstly developed to improve the performance of regression neural network model. The developed general regression neural network model with K-fold cross-validation had a better ability for predicting the chemical exergy than the linear model, which had lower predicted errors (±1.5%). - Highlights: • Chemical exergies of agricultural biomass were evaluated based upon fifty samples. • Values for the standard entropy of agricultural biomass samples were calculated. • A linear relationship between chemical exergy and HHV of samples was detected. • An improved GRNN prediction model for the chemical exergy of biomass was developed.

  19. Comment on the Long-Term Chemical and Mineralogical Stability of the Buffer

    International Nuclear Information System (INIS)

    Arthur, Randy; Apted, Mick; Stenhouse, Mike

    2005-03-01

    This report examines concepts and data that SKB may use to assess the long-term chemical and mineralogical evolution of bentonite barriers in a KBS-3 repository for spent nuclear fuel. Three interrelated topics are considered: mineral chemistry of the smectite clays; thermodynamic stability of the smectite clays; and bentonite-water interactions during the early thermal period of repository evolution. Smectites are complex solid solutions having variable compositions resulting from ionic substitutions on exchange, octahedral and tetrahedral sites in the crystalline lattice. Although little is known about the mechanisms and rates of reactions involving the latter two sites, abundant observational evidence from natural systems suggests that such reactions could occur to an appreciable extent in the buffer over the million year time frame being considered for an intact canister. We are not aware of any efforts in SKB's current modeling strategy to account for such reactions, and therefore question whether the strategy is appropriate for modeling the long-term chemical evolution of the buffer and associated potential effects on the desirable physical and rheological properties of this barrier material. The variable chemistry of smectites affects their thermodynamic stability. Models of smectite-water equilibria use either a fixed stoichiometric composition to approximate representative smectite varieties, or account for compositional variations using solid solution models and ideal mixing relations among thermodynamic components. In either case the thermodynamic properties of a specific smectite composition or of individual solid-solution components must usually be estimated. Recent reports suggest that SKB will not account explicitly for the thermodynamic properties of smectite in its models of bentonite-water interactions. Rather, the models will assume that this clay mineral has a fixed, though unspecified, composition representing an ion-exchanger phase. This phase

  20. Hybrid models for the simulation of microstructural evolution influenced by coupled, multiple physical processes

    Energy Technology Data Exchange (ETDEWEB)

    Tikare, Veena [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Hernandez-Rivera, Efrain [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Madison, Jonathan D. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Holm, Elizabeth Ann [Carnegie Mellon Univ., Pittsburgh, PA (United States); Patterson, Burton R. [Univ. of Florida, Gainesville, FL (United States). Dept. of Materials Science and Engineering; Homer, Eric R. [Brigham Young Univ., Provo, UT (United States). Dept. of Mechanical Engineering

    2013-09-01

    Most materials microstructural evolution processes progress with multiple processes occurring simultaneously. In this work, we have concentrated on the processes that are active in nuclear materials, in particular, nuclear fuels. These processes are coarsening, nucleation, differential diffusion, phase transformation, radiation-induced defect formation and swelling, often with temperature gradients present. All these couple and contribute to evolution that is unique to nuclear fuels and materials. Hybrid model that combines elements from the Potts Monte Carlo, phase-field models and others have been developed to address these multiple physical processes. These models are described and applied to several processes in this report. An important feature of the models developed are that they are coded as applications within SPPARKS, a Sandiadeveloped framework for simulation at the mesoscale of microstructural evolution processes by kinetic Monte Carlo methods. This makes these codes readily accessible and adaptable for future applications.

  1. Chemical modeling of irreversible reactions in nuclear waste-water-rock systems

    International Nuclear Information System (INIS)

    Wolery, T.J.

    1981-02-01

    Chemical models of aqueous geochemical systems are usually built on the concept of thermodynamic equilibrium. Though many elementary reactions in a geochemical system may be close to equilibrium, others may not be. Chemical models of aqueous fluids should take into account that many aqueous redox reactions are among the latter. The behavior of redox reactions may critically affect migration of certain radionuclides, especially the actinides. In addition, the progress of reaction in geochemical systems requires thermodynamic driving forces associated with elementary reactions not at equilibrium, which are termed irreversible reactions. Both static chemical models of fluids and dynamic models of reacting systems have been applied to a wide spectrum of problems in water-rock interactions. Potential applications in nuclear waste disposal range from problems in geochemical aspects of site evaluation to those of waste-water-rock interactions. However, much further work in the laboratory and the field will be required to develop and verify such applications of chemical modeling

  2. 2005 dossier: clay. Tome: phenomenological evolution of the geologic disposal

    International Nuclear Information System (INIS)

    2005-01-01

    This document makes a status of the researches carried out by the French national agency of radioactive wastes (ANDRA) about the phenomenological processes taking place in an argilite-type geologic disposal facility for high-level and long-lived (HLLL) radioactive wastes. Content: 1 - introduction: goal, input data, time and space scales, long-time forecasting of the phenomenological evolution; 2 - the Meuse/Haute-Marne site, the HLLL wastes and the disposal concepts: impact of the repository architecture; 3 - initial state of the geologic environment prior to the building up of the repository: general framework, geologic formations, tectonics and fractures, surface environment, geologic synthesis; 4 - phenomenological processes: storage-related processes, geodynamics-related processes, time scales of processes and of radionuclides migration, independence and evolution similarities of the repository and of the geologic environment; 5 - heat loads: heat transfers between containers and geologic formations, spatial organization of the thermal load, for C-type wastes and spent fuels, for B-type wastes, synthesis of the repository thermal load; 6 - flows and liquid solution and gas transfers: hydraulic behaviour of surrounding Jurassic formations (Tithonian, Kimmeridgian, Callovian, Oxfordian); 7 - chemical phenomena: chemical evolution of ventilated facilities (alveoles, galleries, boreholes), chemical evolution of B-type waste alveoles and of gallery and borehole sealing after closure, far field chemical evolution of Callovo-Oxfordian argilites and of other surrounding formations; 8 - mechanical evolution of the disposal and of the surrounding geologic environment: creation of an initial excavated damaged zone (EDZ), mechanical evolution of ventilated galleries, alveoles and sealing before and after closure, large-scale mechanical evolution; 9 - geodynamical evolution of the Callovo-Oxfordian and other surrounding formations and of the surface environment: internal

  3. The evolution model of Uppsala in light of the complex adaptive systems approach

    Directory of Open Access Journals (Sweden)

    Rennaly Alves da Silva

    2013-11-01

    Full Text Available The behavioral approach to the internationalization of companies explains that the movements toward external markets occur in accordance with the increasing commitment of resources to mitigate the effects of uncertainty and reduce the perception of risk. Evidence indicates that the theories and practices developed in the domestic market may not be able to explain the reality of companies that operate in international markets. Thus, the Paradigm of Complexity presents itself as a comprehensive alternative to realize the relationships within organizations and markets. Accordingly, the aim of this theoretical paper is to analyze the evolution of the Uppsala Model between years 1975 and 2010 with the understanding of the companies in the process of internationalization as Complex Adaptive Systems, in accordance with the Model Kelly and Allison (1998. Four propositions are presented that show the links between the approaches. The most surprising is the perception that the conceptual evolution of the Uppsala Model seems to accompany the evolution of complexity levels, presented in Model Kelly and Allison.

  4. Comparative empirical analysis of flow-weighted transit route networks in R-space and evolution modeling

    Science.gov (United States)

    Huang, Ailing; Zang, Guangzhi; He, Zhengbing; Guan, Wei

    2017-05-01

    Urban public transit system is a typical mixed complex network with dynamic flow, and its evolution should be a process coupling topological structure with flow dynamics, which has received little attention. This paper presents the R-space to make a comparative empirical analysis on Beijing’s flow-weighted transit route network (TRN) and we found that both the Beijing’s TRNs in the year of 2011 and 2015 exhibit the scale-free properties. As such, we propose an evolution model driven by flow to simulate the development of TRNs with consideration of the passengers’ dynamical behaviors triggered by topological change. The model simulates that the evolution of TRN is an iterative process. At each time step, a certain number of new routes are generated driven by travel demands, which leads to dynamical evolution of new routes’ flow and triggers perturbation in nearby routes that will further impact the next round of opening new routes. We present the theoretical analysis based on the mean-field theory, as well as the numerical simulation for this model. The results obtained agree well with our empirical analysis results, which indicate that our model can simulate the TRN evolution with scale-free properties for distributions of node’s strength and degree. The purpose of this paper is to illustrate the global evolutional mechanism of transit network that will be used to exploit planning and design strategies for real TRNs.

  5. TWO-DIMENSIONAL CELLULAR AUTOMATON MODEL FOR THE EVOLUTION OF ACTIVE REGION CORONAL PLASMAS

    Energy Technology Data Exchange (ETDEWEB)

    López Fuentes, Marcelo [Instituto de Astronomía y Física del Espacio, CONICET-UBA, CC. 67, Suc. 28, 1428 Buenos Aires (Argentina); Klimchuk, James A., E-mail: lopezf@iafe.uba.ar [NASA Goddard Space Flight Center, Code 671, Greenbelt, MD 20771 (United States)

    2015-02-01

    We study a two-dimensional cellular automaton (CA) model for the evolution of coronal loop plasmas. The model is based on the idea that coronal loops are made of elementary magnetic strands that are tangled and stressed by the displacement of their footpoints by photospheric motions. The magnetic stress accumulated between neighbor strands is released in sudden reconnection events or nanoflares that heat the plasma. We combine the CA model with the Enthalpy Based Thermal Evolution of Loops model to compute the response of the plasma to the heating events. Using the known response of the X-Ray Telescope on board Hinode, we also obtain synthetic data. The model obeys easy-to-understand scaling laws relating the output (nanoflare energy, temperature, density, intensity) to the input parameters (field strength, strand length, critical misalignment angle). The nanoflares have a power-law distribution with a universal slope of –2.5, independent of the input parameters. The repetition frequency of nanoflares, expressed in terms of the plasma cooling time, increases with strand length. We discuss the implications of our results for the problem of heating and evolution of active region coronal plasmas.

  6. Chemical shift-dependent apparent scalar couplings: An alternative concept of chemical shift monitoring in multi-dimensional NMR experiments

    International Nuclear Information System (INIS)

    Kwiatkowski, Witek; Riek, Roland

    2003-01-01

    The paper presents an alternative technique for chemical shift monitoring in a multi-dimensional NMR experiment. The monitored chemical shift is coded in the line-shape of a cross-peak through an apparent residual scalar coupling active during an established evolution period or acquisition. The size of the apparent scalar coupling is manipulated with an off-resonance radio-frequency pulse in order to correlate the size of the coupling with the position of the additional chemical shift. The strength of this concept is that chemical shift information is added without an additional evolution period and accompanying polarization transfer periods. This concept was incorporated into the three-dimensional triple-resonance experiment HNCA, adding the information of 1 H α chemical shifts. The experiment is called HNCA coded HA, since the chemical shift of 1 H α is coded in the line-shape of the cross-peak along the 13 C α dimension

  7. Towards consensus in comparative chemical characterization modeling for LCIA

    DEFF Research Database (Denmark)

    Hauschild, Michael Zwicky; Bachmann, Till; Huijbregts, Mark

    2006-01-01

    work within, for instance, the OECD, and guidance from a series of expert workshops held between 2002 and 2005, preliminary guidelines focusing on chemical fate, and human and ecotoxic effects were established. For further elaboration of the fate-, exposure- and effect-sides of the modeling, six models...... by the Task Force and the model providers. While the compared models and their differences are important tools to further advance LCA science, the consensus model is intended to provide a generally agreed and scientifically sound method to calculate consistent characterization factors for use in LCA practice...... and to be the basis of the “recommended practice” for calculation of characterization factors for chemicals under authority of the UNEP/SETAC Life Cycle Initiative....

  8. Hormonally active phytochemicals and vertebrate evolution.

    Science.gov (United States)

    Lambert, Max R; Edwards, Thea M

    2017-06-01

    Living plants produce a diversity of chemicals that share structural and functional properties with vertebrate hormones. Wildlife species interact with these chemicals either through consumption of plant materials or aquatic exposure. Accumulating evidence shows that exposure to these hormonally active phytochemicals (HAPs) often has consequences for behavior, physiology, and fecundity. These fitness effects suggest there is potential for an evolutionary response by vertebrates to HAPs. Here, we explore the toxicological HAP-vertebrate relationship in an evolutionary framework and discuss the potential for vertebrates to adapt to or even co-opt the effects of plant-derived chemicals that influence fitness. We lay out several hypotheses about HAPs and provide a path forward to test whether plant-derived chemicals influence vertebrate reproduction and evolution. Studies of phytochemicals with direct impacts on vertebrate reproduction provide an obvious and compelling system for studying evolutionary toxicology. Furthermore, an understanding of whether animal populations evolve in response to HAPs could provide insightful context for the study of rapid evolution and how animals cope with chemical agents in the environment.

  9. Modeling warfare in social animals: a "chemical" approach.

    Science.gov (United States)

    Santarlasci, Alisa; Martelloni, Gianluca; Frizzi, Filippo; Santini, Giacomo; Bagnoli, Franco

    2014-01-01

    We present here a general method for modelling the dynamics of battles among social animals. The proposed method exploits the procedures widely used to model chemical reactions, but still uncommon in behavioural studies. We applied this methodology to the interpretation of experimental observations of battles between two species of ants (Lasius neglectus and Lasius paralienus), but this scheme may have a wider applicability and can be extended to other species as well. We performed two types of experiment labelled as interaction and mortality. The interaction experiments are designed to obtain information on the combat dynamics and lasted one hour. The mortality ones provide information on the casualty rates of the two species and lasted five hours. We modelled the interactions among ants using a chemical model which considers the single ant individuals and fighting groups analogously to atoms and molecules. The mean-field behaviour of the model is described by a set of non-linear differential equations. We also performed stochastic simulations of the corresponding agent-based model by means of the Gillespie event-driven integration scheme. By fitting the stochastic trajectories with the deterministic model, we obtained the probability distribution of the reaction parameters. The main result that we obtained is a dominance phase diagram, that gives the average trajectory of a generic battle, for an arbitrary number of opponents. This phase diagram was validated with some extra experiments. With respect to other war models (e.g., Lanchester's ones), our chemical model considers all phases of the battle and not only casualties. This allows a more detailed description of the battle (with a larger number of parameters), allowing the development of more sophisticated models (e.g., spatial ones), with the goal of distinguishing collective effects from the strategic ones.

  10. Modeling Warfare in Social Animals: A "Chemical" Approach

    Science.gov (United States)

    Santarlasci, Alisa; Martelloni, Gianluca; Frizzi, Filippo; Santini, Giacomo; Bagnoli, Franco

    2014-01-01

    We present here a general method for modelling the dynamics of battles among social animals. The proposed method exploits the procedures widely used to model chemical reactions, but still uncommon in behavioural studies. We applied this methodology to the interpretation of experimental observations of battles between two species of ants (Lasius neglectus and Lasius paralienus), but this scheme may have a wider applicability and can be extended to other species as well. We performed two types of experiment labelled as interaction and mortality. The interaction experiments are designed to obtain information on the combat dynamics and lasted one hour. The mortality ones provide information on the casualty rates of the two species and lasted five hours. We modelled the interactions among ants using a chemical model which considers the single ant individuals and fighting groups analogously to atoms and molecules. The mean-field behaviour of the model is described by a set of non-linear differential equations. We also performed stochastic simulations of the corresponding agent-based model by means of the Gillespie event-driven integration scheme. By fitting the stochastic trajectories with the deterministic model, we obtained the probability distribution of the reaction parameters. The main result that we obtained is a dominance phase diagram, that gives the average trajectory of a generic battle, for an arbitrary number of opponents. This phase diagram was validated with some extra experiments. With respect to other war models (e.g., Lanchester's ones), our chemical model considers all phases of the battle and not only casualties. This allows a more detailed description of the battle (with a larger number of parameters), allowing the development of more sophisticated models (e.g., spatial ones), with the goal of distinguishing collective effects from the strategic ones. PMID:25369269

  11. Modeling warfare in social animals: a "chemical" approach.

    Directory of Open Access Journals (Sweden)

    Alisa Santarlasci

    Full Text Available We present here a general method for modelling the dynamics of battles among social animals. The proposed method exploits the procedures widely used to model chemical reactions, but still uncommon in behavioural studies. We applied this methodology to the interpretation of experimental observations of battles between two species of ants (Lasius neglectus and Lasius paralienus, but this scheme may have a wider applicability and can be extended to other species as well. We performed two types of experiment labelled as interaction and mortality. The interaction experiments are designed to obtain information on the combat dynamics and lasted one hour. The mortality ones provide information on the casualty rates of the two species and lasted five hours. We modelled the interactions among ants using a chemical model which considers the single ant individuals and fighting groups analogously to atoms and molecules. The mean-field behaviour of the model is described by a set of non-linear differential equations. We also performed stochastic simulations of the corresponding agent-based model by means of the Gillespie event-driven integration scheme. By fitting the stochastic trajectories with the deterministic model, we obtained the probability distribution of the reaction parameters. The main result that we obtained is a dominance phase diagram, that gives the average trajectory of a generic battle, for an arbitrary number of opponents. This phase diagram was validated with some extra experiments. With respect to other war models (e.g., Lanchester's ones, our chemical model considers all phases of the battle and not only casualties. This allows a more detailed description of the battle (with a larger number of parameters, allowing the development of more sophisticated models (e.g., spatial ones, with the goal of distinguishing collective effects from the strategic ones.

  12. Numerical Modeling of Large-Scale Rocky Coastline Evolution

    Science.gov (United States)

    Limber, P.; Murray, A. B.; Littlewood, R.; Valvo, L.

    2008-12-01

    Seventy-five percent of the world's ocean coastline is rocky. On large scales (i.e. greater than a kilometer), many intertwined processes drive rocky coastline evolution, including coastal erosion and sediment transport, tectonics, antecedent topography, and variations in sea cliff lithology. In areas such as California, an additional aspect of rocky coastline evolution involves submarine canyons that cut across the continental shelf and extend into the nearshore zone. These types of canyons intercept alongshore sediment transport and flush sand to abyssal depths during periodic turbidity currents, thereby delineating coastal sediment transport pathways and affecting shoreline evolution over large spatial and time scales. How tectonic, sediment transport, and canyon processes interact with inherited topographic and lithologic settings to shape rocky coastlines remains an unanswered, and largely unexplored, question. We will present numerical model results of rocky coastline evolution that starts with an immature fractal coastline. The initial shape is modified by headland erosion, wave-driven alongshore sediment transport, and submarine canyon placement. Our previous model results have shown that, as expected, an initial sediment-free irregularly shaped rocky coastline with homogeneous lithology will undergo smoothing in response to wave attack; headlands erode and mobile sediment is swept into bays, forming isolated pocket beaches. As this diffusive process continues, pocket beaches coalesce, and a continuous sediment transport pathway results. However, when a randomly placed submarine canyon is introduced to the system as a sediment sink, the end results are wholly different: sediment cover is reduced, which in turn increases weathering and erosion rates and causes the entire shoreline to move landward more rapidly. The canyon's alongshore position also affects coastline morphology. When placed offshore of a headland, the submarine canyon captures local sediment

  13. [Modeling asthma evolution by a multi-state model].

    Science.gov (United States)

    Boudemaghe, T; Daurès, J P

    2000-06-01

    There are many scores for the evaluation of asthma. However, most do not take into account the evolutionary aspects of this illness. We propose a model for the clinical course of asthma by a homogeneous Markov model process based on data provided by the A.R.I.A. (Association de Recherche en Intelligence Artificielle dans le cadre de l'asthme et des maladies respiratoires). The criterion used is the activity of the illness during the month before consultation. The activity is divided into three levels: light (state 1), mild (state 2) and severe (state 3). The model allows the evaluation of the strength of transition between states. We found that strong intensities were implicated towards state 2 (lambda(12) and lambda(32)), less towards state 1 (lambda(21) and lambda(31)), and minimum towards state 3 (lambda(23)). This results in an equilibrium distribution essentially divided between state 1 and 2 (44.6% and 51.0% respectively) with a small proportion in state 3 (4.4%). In the future, the increasing amount of available data should permit the introduction of covariables, the distinction of subgroups and the implementation of clinical studies. The interest of this model falls within the domain of the quantification of the illness as well as the representation allowed thereof, while offering a formal framework for the clinical notion of time and evolution.

  14. Chemical Engineering in the "BIO" World.

    Science.gov (United States)

    Chiarappa, Gianluca; Grassi, Mario; Abrami, Michela; Abbiati, Roberto Andrea; Barba, Anna Angela; Boisen, Anja; Brucato, Valerio; Ghersi, Giulio; Caccavo, Diego; Cascone, Sara; Caserta, Sergio; Elvassore, Nicola; Giomo, Monica; Guido, Stefano; Lamberti, Gaetano; Larobina, Domenico; Manca, Davide; Marizza, Paolo; Tomaiuolo, Giovanna; Grassi, Gabriele

    2017-01-01

    Modern Chemical Engineering was born around the end of the 19th century in Great Britain, Germany, and the USA, the most industrialized countries at that time. Milton C. Whitaker, in 1914, affirmed that the difference between Chemistry and Chemical Engineering lies in the capability of chemical engineers to transfer laboratory findings to the industrial level. Since then, Chemical Engineering underwent huge transformations determining the detachment from the original Chemistry nest. The beginning of the sixties of the 20th century saw the development of a new branch of Chemical Engineering baptized Biomedical Engineering by Peppas and Langer and that now we can name Biological Engineering. Interestingly, although Biological Engineering focused on completely different topics from Chemical Engineering ones, it resorted to the same theoretical tools such as, for instance, mass, energy and momentum balances. Thus, the birth of Biological Engineering may be considered as a Darwinian evolution of Chemical Engineering similar to that experienced by mammals which, returning to water, used legs and arms to swim. From 1960 on, Biological Engineering underwent a considerable evolution as witnessed by the great variety of topics covered such as hemodialysis, release of synthetic drugs, artificial organs and, more recently, delivery of small interfering RNAs (siRNA). This review, based on the activities developed in the frame of our PRIN 2010-11 (20109PLMH2) project, tries to recount origins and evolution of Chemical Engineering illustrating several examples of recent and successful applications in the biological field. This, in turn, may stimulate the discussion about the Chemical Engineering students curriculum studiorum update. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  15. TMDs: Evolution, modeling, precision

    Directory of Open Access Journals (Sweden)

    D’Alesio Umberto

    2015-01-01

    Full Text Available The factorization theorem for qT spectra in Drell-Yan processes, boson production and semi-inclusive deep inelastic scattering allows for the determination of the non-perturbative parts of transverse momentum dependent parton distribution functions. Here we discuss the fit of Drell-Yan and Z-production data using the transverse momentum dependent formalism and the resummation of the evolution kernel. We find a good theoretical stability of the results and a final χ2/points ≲ 1. We show how the fixing of the non-perturbative pieces of the evolution can be used to make predictions at present and future colliders.

  16. Chemical structure-based predictive model for methanogenic anaerobic biodegradation potential.

    Science.gov (United States)

    Meylan, William; Boethling, Robert; Aronson, Dallas; Howard, Philip; Tunkel, Jay

    2007-09-01

    Many screening-level models exist for predicting aerobic biodegradation potential from chemical structure, but anaerobic biodegradation generally has been ignored by modelers. We used a fragment contribution approach to develop a model for predicting biodegradation potential under methanogenic anaerobic conditions. The new model has 37 fragments (substructures) and classifies a substance as either fast or slow, relative to the potential to be biodegraded in the "serum bottle" anaerobic biodegradation screening test (Organization for Economic Cooperation and Development Guideline 311). The model correctly classified 90, 77, and 91% of the chemicals in the training set (n = 169) and two independent validation sets (n = 35 and 23), respectively. Accuracy of predictions of fast and slow degradation was equal for training-set chemicals, but fast-degradation predictions were less accurate than slow-degradation predictions for the validation sets. Analysis of the signs of the fragment coefficients for this and the other (aerobic) Biowin models suggests that in the context of simple group contribution models, the majority of positive and negative structural influences on ultimate degradation are the same for aerobic and methanogenic anaerobic biodegradation.

  17. Thermal Evolution and Crystallisation Regimes of the Martian Core

    Science.gov (United States)

    Davies, C. J.; Pommier, A.

    2015-12-01

    Though it is accepted that Mars has a sulfur-rich metallic core, its chemical and physical state as well as its time-evolution are still unconstrained and debated. Several lines of evidence indicate that an internal magnetic field was once generated on Mars and that this field decayed around 3.7-4.0 Gyrs ago. The standard model assumes that this field was produced by a thermal (and perhaps chemical) dynamo operating in the Martian core. We use this information to construct parameterized models of the Martian dynamo in order to place constraints on the thermochemical evolution of the Martian core, with particular focus on its crystallization regime. Considered compositions are in the FeS system, with S content ranging from ~10 and 16 wt%. Core radius, density and CMB pressure are varied within the errors provided by recent internal structure models that satisfy the available geodetic constraints (planetary mass, moment of inertia and tidal Love number). We also vary the melting curve and adiabat, CMB heat flow and thermal conductivity. Successful models are those that match the dynamo cessation time and fall within the bounds on present-day CMB temperature. The resulting suite of over 500 models suggest three possible crystallization regimes: growth of a solid inner core starting at the center of the planet; freezing and precipitation of solid iron (Fe- snow) from the core-mantle boundary (CMB); and freezing that begins midway through the core. Our analysis focuses on the effects of core properties that are expected to be constrained during the forthcoming Insight mission.

  18. Model to the evolution of the organic matter in the pampa's soil. Relation with cultivation systems

    International Nuclear Information System (INIS)

    Andriulo, Adrian; Mary, Bruno; Guerif, Jerome; Balesdent, Jerome

    1996-08-01

    The objective of the work is to present a model to describe the evolution of the organic matter in soils of the Argentine's pampa. This model can be utilised to evaluate the evolution of the soil's fertility in the agricultural production at this moment. Three kinds of assay were done. The determination of organic carbon made possible to prove the Henin-Dupuis model and a derived model

  19. Self-organized Criticality in a Modified Evolution Model on Generalized Barabasi-Albert Scale-Free Networks

    International Nuclear Information System (INIS)

    Lin Min; Wang Gang; Chen Tianlun

    2007-01-01

    A modified evolution model of self-organized criticality on generalized Barabasi-Albert (GBA) scale-free networks is investigated. In our model, we find that spatial and temporal correlations exhibit critical behaviors. More importantly, these critical behaviors change with the parameter b, which weights the distance in comparison with the degree in the GBA network evolution.

  20. MODELING THE TRANSPORT AND CHEMICAL EVOLUTION OF ONSHORE AND OFFSHORE EMISSIONS AND THEIR IMPACT ON LOCAL AND REGIONAL AIR QUALITY USING A VARIABLE-GRID-RESOLUTION AIR QUALITY MODEL

    Energy Technology Data Exchange (ETDEWEB)

    Kiran Alapaty

    2005-05-13

    This second annual report summarizes the research performed from 17 April 2004 through 16 April 2005. Major portions of the research in several of the project's current eight tasks have been completed. We have successfully developed the meteorological inputs using the best possible modeling configurations, resulting in improved representation of atmospheric processes. The development of the variable-grid-resolution emissions model, SMOKE-VGR, is also completed. The development of the MAQSIP-VGR has been completed and a test run was performed to ensure the functionality of this air quality model. Thus, the project is on schedule as planned. During the upcoming reporting period, we expect to perform the first MAQSIP-VGR simulations over the Houston-Galveston region to study the roles of the meteorology, offshore emissions, and chemistry-transport interactions that determine the temporal and spatial evolution of ozone and its precursors.