WorldWideScience

Sample records for chemical evolution models

  1. 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.

  2. 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

  3. 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

  4. 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.

  5. 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)

  6. 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.

  7. 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

  8. 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.

  9. 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 ...

  10. 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)

  11. 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

  12. 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

  13. 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.

  14. 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

  15. 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

  16. 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.)

  17. 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.)

  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. 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.)

  20. 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)

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  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. 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.

  9. 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

  10. 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.

  11. 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.)

  12. 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.

  13. 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

  14. 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

  15. 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.

  16. 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.

  17. 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

  18. 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

  19. 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

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. Magma oceanography. II - Chemical evolution and crustal formation. [lunar crustal rock fractional crystallization model

    Science.gov (United States)

    Longhi, J.

    1977-01-01

    A description is presented of an empirical model of fractional crystallization which predicts that slightly modified versions of certain of the proposed whole moon compositions can reproduce the major-element chemistry and mineralogy of most of the primitive highland rocks through equilibrium and fractional crystallization processes combined with accumulation of crystals and trapping of residual liquids. These compositions contain sufficient Al to form a plagioclase-rich crust 60 km thick on top of a magma ocean that was initially no deeper than about 300 km. Implicit in the model are the assumptions that all cooling and crystallization take place at low pressure and that there are no compositional or thermal gradients in the liquid. Discussions of the cooling and crystallization of the proposed magma ocean show these assumptions to be disturbingly naive when applied to the ocean as a whole. However, the model need not be applied to the whole ocean, but only to layers of cooling liquid near the surface.

  6. 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

  7. 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.

  8. 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

  9. 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

  10. 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

  11. Chemical evolution of cementitious materials

    International Nuclear Information System (INIS)

    Lothenbach, Barbara; Wieland, Erich

    2012-01-01

    Barbara Lothenback of EMPA, Switzerland gave an overview of the status of thermodynamic modelling for cementitious systems. Thermodynamic modelling of cementitious systems has been greatly facilitated in recent years by the development of more sophisticated geochemical software, of solid solution models for various cement phases, and by the collection of thermodynamic data for minerals relevant to cementitious systems over a wide range of temperature (0 to 100 deg. C). Based on these developments, thermodynamic modelling, coupled with kinetic equations that describe the dissolution of clinker as a function of time, can be used to: - Quantify the liquid and solid phase compositions of ordinary Portland cement and blended cements during the hydration process. - Evaluate compositional changes that occur in cementitious materials due to the use of various aggregates and other mineral additives (e.g. silica fume and blast furnace slag). - Predict degradation of cement in contact with the repository environment. Discussion of the paper included: What is our understanding of where aluminium resides in low-pH cements and what is our ability to model the behaviour of aluminium in these systems? The location of aluminium in low-pH cements depends on the overall Ca/Si ratio of the system and on the pH, but some aluminium enters the CSH gel as a CASH gel phase. The Swiss disposal programme is currently conducting some experiments to investigate this topic

  12. 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

  13. 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

  14. A geochemical modelling study of the evolution of the chemical composition of seawater linked to a "snowball" glaciation

    Directory of Open Access Journals (Sweden)

    G. Le Hir

    2008-02-01

    Full Text Available The Snowball Earth theory initially proposed by Kirschvink (1992 to explain the Neoproterozoic glacial episodes, suggested that the Earth was fully ice-covered at 720 Ma (Sturtian episode and 640 Ma (Marinoan episode. This succession of extreme climatic crises induced environmental perturbations which are considered as a strong selective pressure on the evolution of life (Hoffman et al., 1998. Using a numerical model of carbon-alkalinity global cycles, we quantify environmental stresses caused by a global glaciation. According to our results, we suggest that during global glaciations, the ocean becomes acidic (pH~6, and undersaturated with respect to carbonate minerals. Moreover the quick transition from ice-house to greenhouse conditions implies an abrupt and large shift of the oceanic surface temperature which causes an extended hypoxia. The intense continental weathering, in the aftermath of the glaciation, deeply affects the seawater composition inducing rapid changes in terms of pH and alkalinity. We also propose a new timing for post glacial perturbations and for the cap carbonates deposition, ~2 Myr instead of 200 kyr as suggested in a previous modelling study. In terms of Precambrian life sustainability, seawater pH modifications appear drastic all along the glaciation, but we suggest that the buffering action of the oceanic crust dissolution avoids a total collapse of biological productivity. But short-lived and large post-glacial perturbations are more critical and may have played the role of an environmental filter proposed in the classic snowball Earth theory. Although the link between environmental changes and life sustainability cannot be modelled accurately, we suggest that only a permissive life (Knoll, 2003 may explain the relative continuity in microfossils diversity observed before, during and after Neoproterozoic glaciation events.

  15. 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...

  16. 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)

  17. 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.

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

    OpenAIRE

    J. T. Kelly; P. V. Bhave; C. G. Nolte; U. Shankar; K. M. Foley

    2009-01-01

    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 (C...

  19. 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

  20. 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.

  1. 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

  2. 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

  3. 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.

  4. 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.

  5. 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)

  6. 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.

  7. 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.

  8. 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.)

  9. 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

  10. 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

  11. Modeling Protein Evolution

    Science.gov (United States)

    Goldstein, Richard; Pollock, David

    The study of biology is fundamentally different from many other scientific pursuits, such as geology or astrophysics. This difference stems from the ubiquitous questions that arise about function and purpose. These are questions concerning why biological objects operate the way they do: what is the function of a polymerase? What is the role of the immune system? No one, aside from the most dedicated anthropist or interventionist theist, would attempt to determine the purpose of the earth's mantle or the function of a binary star. Among the sciences, it is only biology in which the details of what an object does can be said to be part of the reason for its existence. This is because the process of evolution is capable of improving an object to better carry out a function; that is, it adapts an object within the constraints of mechanics and history (i.e., what has come before). Thus, the ultimate basis of these biological questions is the process of evolution; generally, the function of an enzyme, cell type, organ, system, or trait is the thing that it does that contributes to the fitness (i.e., reproductive success) of the organism of which it is a part or characteristic. Our investigations cannot escape the simple fact that all things in biology (including ourselves) are, ultimately, the result of an evolutionary process.

  12. 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

  13. 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...

  14. 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.

  15. Signatures of Chemical Evolution in Protostellar Nebulae

    Science.gov (United States)

    Nuth, Joseph A., III; Johnson, Natasha

    2011-01-01

    A decade ago observers began to take serious notice of the presence of crystalline silicate grains in the dust flowing away from some comets. While crystallinity had been seen in such objects previously, starting with the recognitions by Campins and Ryan (1990) that the 10 micron feature of Comet Halley resembled that of the mineral forsterite, most such observations were either ignored or dismissed as no path to explain such crystalline grains was available in the literature. When it was first suggested that an outward flow must be present to carry annealed silicate grains from the innermost regions of the Solar Nebula out to the regions where comets could form (Nuth, 1999; 2001) this suggestion was also dismissed because no such transport mechanism was known at the time. Since then not only have new models of nebular dynamics demonstrated the reality of long distance outward transport (Ciesla, 2007; 2008; 2009) but examination of older models (Boss, 2004) showed that such transport had been present but had gone unrecognized for many years. The most unassailable evidence for outward nebular transport came with the return of the Stardust samples from Comet Wild2, a Kuiper-belt comet that contained micron-scale grains of high temperature minerals resembling the Calcium-Aluminum Inclusions found in primitive meteorites (Zolensky et aI., 2006) that formed at T > 1400K. Now that outward transport in protostellar nebulae has been firmly established, a re-examination of its consequences for nebular gas is in order that takes into account both the factors that regulate both the outward flow as well as those that likely control the chemical composition of the gas. Laboratory studies of surface catalyzed reactions suggest that a trend toward more highly reduced carbon and nitrogen compounds in the gas phase should be correlated with a general increase in the crystallinity of the dust (Nuth et aI., 2000), but is such a trend actually observable? Unlike the Fischer-Tropsch or

  16. 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)

  17. 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.

  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. CMS computing model evolution

    International Nuclear Information System (INIS)

    Grandi, C; Bonacorsi, D; Colling, D; Fisk, I; Girone, M

    2014-01-01

    The CMS Computing Model was developed and documented in 2004. Since then the model has evolved to be more flexible and to take advantage of new techniques, but many of the original concepts remain and are in active use. In this presentation we will discuss the changes planned for the restart of the LHC program in 2015. We will discuss the changes planning in the use and definition of the computing tiers that were defined with the MONARC project. We will present how we intend to use new services and infrastructure to provide more efficient and transparent access to the data. We will discuss the computing plans to make better use of the computing capacity by scheduling more of the processor nodes, making better use of the disk storage, and more intelligent use of the networking.

  20. 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

  1. Xenia: A Probe of Cosmic Chemical Evolution

    Science.gov (United States)

    Kouveliotou, Chryssa; Piro, L.; Xenia Collaboration

    2008-03-01

    Xenia is a concept study for a medium-size astrophysical cosmology mission addressing the Cosmic Origins key objective of NASA's Science Plan. The fundamental goal of this objective is to understand the formation and evolution of structures on various scales from the early Universe to the present time (stars, galaxies and the cosmic web). Xenia will use X-and γ-ray monitoring and wide field X-ray imaging and high-resolution spectroscopy to collect essential information from three major tracers of these cosmic structures: the Warm Hot Intergalactic Medium (WHIM), Galaxy Clusters and Gamma Ray Bursts (GRBs). Our goal is to trace the chemo-dynamical history of the ubiquitous warm hot diffuse baryon component in the Universe residing in cosmic filaments and clusters of galaxies up to its formation epoch (at z =0-2) and to map star formation and galaxy metal enrichment into the re-ionization era beyond z 6. The concept of Xenia (Greek for "hospitality") evolved in parallel with the Explorer of Diffuse Emission and GRB Explosions (EDGE), a mission proposed by a multinational collaboration to the ESA Cosmic Vision 2015. Xenia incorporates the European and Japanese collaborators into a U.S. led mission that builds on the scientific objectives and technological readiness of EDGE.

  2. Xenia: A Probe of Cosmic Chemical Evolution

    Science.gov (United States)

    Kouveliotou, Chryssa; Piro, L.

    2008-01-01

    Xenia is a concept study for a medium-size astrophysical cosmology mission addressing the Cosmic Origins key objective of NASA's Science Plan. The fundamental goal of this objective is to understand the formation and evolution of structures on various scales from the early Universe to the present time (stars, galaxies and the cosmic web). Xenia will use X-and y-ray monitoring and wide field X-ray imaging and high-resolution spectroscopy to collect essential information from three major tracers of these cosmic structures: the Warm Hot Intergalactic Medium (WHIM), Galaxy Clusters and Gamma Ray Bursts (GRBs). Our goal is to trace the chemo-dynamical history of the ubiquitous warm hot diffuse baryon component in the Universe residing in cosmic filaments and clusters of galaxies up to its formation epoch (at z =0-2) and to map star formation and galaxy metal enrichment into the re-ionization era beyond z 6. The concept of Xenia (Greek for "hospitality") evolved in parallel with the Explorer of Diffuse Emission and GRB Explosions (EDGE), a mission proposed by a multinational collaboration to the ESA Cosmic Vision 2015. Xenia incorporates the European and Japanese collaborators into a U.S. led mission that builds on the scientific objectives and technological readiness of EDGE.

  3. 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

  4. 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.

  5. Model simulations of the chemical and aerosol microphysical evolution of the Sarychev Peak 2009 eruption cloud compared to in situ and satellite observations

    Science.gov (United States)

    Lurton, Thibaut; Jégou, Fabrice; Berthet, Gwenaël; Renard, Jean-Baptiste; Clarisse, Lieven; Schmidt, Anja; Brogniez, Colette; Roberts, Tjarda J.

    2018-03-01

    Volcanic eruptions impact climate through the injection of sulfur dioxide (SO2), which is oxidized to form sulfuric acid aerosol particles that can enhance the stratospheric aerosol optical depth (SAOD). Besides large-magnitude eruptions, moderate-magnitude eruptions such as Kasatochi in 2008 and Sarychev Peak in 2009 can have a significant impact on stratospheric aerosol and hence climate. However, uncertainties remain in quantifying the atmospheric and climatic impacts of the 2009 Sarychev Peak eruption due to limitations in previous model representations of volcanic aerosol microphysics and particle size, whilst biases have been identified in satellite estimates of post-eruption SAOD. In addition, the 2009 Sarychev Peak eruption co-injected hydrogen chloride (HCl) alongside SO2, whose potential stratospheric chemistry impacts have not been investigated to date. We present a study of the stratospheric SO2-particle-HCl processing and impacts following Sarychev Peak eruption, using the Community Earth System Model version 1.0 (CESM1) Whole Atmosphere Community Climate Model (WACCM) - Community Aerosol and Radiation Model for Atmospheres (CARMA) sectional aerosol microphysics model (with no a priori assumption on particle size). The Sarychev Peak 2009 eruption injected 0.9 Tg of SO2 into the upper troposphere and lower stratosphere (UTLS), enhancing the aerosol load in the Northern Hemisphere. The post-eruption evolution of the volcanic SO2 in space and time are well reproduced by the model when compared to Infrared Atmospheric Sounding Interferometer (IASI) satellite data. Co-injection of 27 Gg HCl causes a lengthening of the SO2 lifetime and a slight delay in the formation of aerosols, and acts to enhance the destruction of stratospheric ozone and mono-nitrogen oxides (NOx) compared to the simulation with volcanic SO2 only. We therefore highlight the need to account for volcanic halogen chemistry when simulating the impact of eruptions such as Sarychev on

  6. Model simulations of the chemical and aerosol microphysical evolution of the Sarychev Peak 2009 eruption cloud compared to in situ and satellite observations

    Directory of Open Access Journals (Sweden)

    T. Lurton

    2018-03-01

    Full Text Available Volcanic eruptions impact climate through the injection of sulfur dioxide (SO2, which is oxidized to form sulfuric acid aerosol particles that can enhance the stratospheric aerosol optical depth (SAOD. Besides large-magnitude eruptions, moderate-magnitude eruptions such as Kasatochi in 2008 and Sarychev Peak in 2009 can have a significant impact on stratospheric aerosol and hence climate. However, uncertainties remain in quantifying the atmospheric and climatic impacts of the 2009 Sarychev Peak eruption due to limitations in previous model representations of volcanic aerosol microphysics and particle size, whilst biases have been identified in satellite estimates of post-eruption SAOD. In addition, the 2009 Sarychev Peak eruption co-injected hydrogen chloride (HCl alongside SO2, whose potential stratospheric chemistry impacts have not been investigated to date. We present a study of the stratospheric SO2–particle–HCl processing and impacts following Sarychev Peak eruption, using the Community Earth System Model version 1.0 (CESM1 Whole Atmosphere Community Climate Model (WACCM – Community Aerosol and Radiation Model for Atmospheres (CARMA sectional aerosol microphysics model (with no a priori assumption on particle size. The Sarychev Peak 2009 eruption injected 0.9 Tg of SO2 into the upper troposphere and lower stratosphere (UTLS, enhancing the aerosol load in the Northern Hemisphere. The post-eruption evolution of the volcanic SO2 in space and time are well reproduced by the model when compared to Infrared Atmospheric Sounding Interferometer (IASI satellite data. Co-injection of 27 Gg HCl causes a lengthening of the SO2 lifetime and a slight delay in the formation of aerosols, and acts to enhance the destruction of stratospheric ozone and mono-nitrogen oxides (NOx compared to the simulation with volcanic SO2 only. We therefore highlight the need to account for volcanic halogen chemistry when simulating the impact of eruptions

  7. 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)

  8. 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

  9. 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

  10. 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...

  11. 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

  12. 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...

  13. 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.

  14. 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.

  15. 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)

  16. 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.

  17. 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.

  18. 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

  19. 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

  20. 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. .

  1. 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.

  2. 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.

  3. Biodiversity and models of evolution

    Directory of Open Access Journals (Sweden)

    S. L. Podvalny

    2016-01-01

    Full Text Available Summary. The paper discusses the evolutionary impact of biodiversity, the backbone of noosphere, which status has been fixed by a UN convention. The examples and role of such diversity are considered the various levels of life arrangement. On the level of standalone organisms, the diversity in question manifests itself in the differentiation and separation of the key physiologic functions which significantly broaden the eco-niche for the species with the consummate type of such separation. However, the organismic level of biodiversity does not work for building any developmental models since the starting point of genetic inheritance and variability processes emerges on the minimum structural unit of the living world only, i.e. the population. It is noted that the sufficient gene pool for species development may accumulate in fairly large populations only, where the general rate of mutation does not yield to the rate of ambient variations. The paper shows that the known formal models of species development based on the Fisher theorem about the impact of genodispersion on species adjustment are not in keeping with the actual existence of the species due to the conventionally finite and steady number of genotypes within a population. On the ecosystem level of life arrangement, the key role pertains to the taxonomic diversity supporting the continuous food chain in the system against any adverse developmental conditions of certain taxons. Also, the progressive evolution of an ecosystem is largely stabilized by its multilayer hierarchic structure and the closed circle of matter and energy. The developmental system models based on the Lotka-Volterra equations describing the interaction of the open-loop ecosystem elements only insufficiently represent the position of biodiversity in the evolutionary processes. The paper lays down the requirements to such models which take into account the mass balance within a system; its trophic structure; the

  4. 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)

  5. 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

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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)

  11. 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

  12. 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.

  13. 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

  14. 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

    2006-04-16

    This Annual report summarizes the research performed from 17 April 2005 through 16 April 2006. 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. We have incorporated new emission data base to update the offshore emissions. However, we have faced some bottleneck problems in the testing the integrity of the new database. For this reason, we have asked for a no cost extension of this project to tackle these scientific problems. Thus, the project is on a one-year delay schedule. During the reporting period, we solved all problems related to the new emission database. We are ready to move to developing the final product, implementation and testing of the variable grid technology into the Community Multiscale Air Quality Model (CMAQ) to develop the CMAQ-VGR. During the upcoming months we will perform the first CMAQ-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.

  15. 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.)

  16. 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

    2004-10-16

    This semiannual report summarizes the research performed from 17 April through 16 October 2004. Major portions of the research in several of the project's current eight tasks have been completed, and the results obtained are briefly presented. We have successfully developed the meteorological inputs using the best possible modeling configurations, resulting in improved representation of atmospheric processes. Ingestion of satellite-derived sea surface temperatures in conjunction with the use of our new surface data assimilation technique have resulted in largely improved meteorological inputs to drive the MAQSIP-VGR. The development of the variable-grid-resolution emissions model, SMOKE-VGR, is also largely complete. We expect to develop the final configuration of the SMOKE-VGR during the upcoming reporting period. We are in the process of acquiring the newly released emissions database and offshore emissions data sets to update our archives. The development of the MAQSIP-VGR has been completed and a test run was performed to ensure the functionality of this air quality model. 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.

  17. 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

  18. 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

  19. Chemical model reduction under uncertainty

    KAUST Repository

    Malpica Galassi, Riccardo

    2017-03-06

    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 and reduction method which employs computational singular perturbation analysis to generate simplified kinetic mechanisms, starting from a detailed reference mechanism. We model uncertain quantities in the reference mechanism, namely the Arrhenius rate parameters, as random variables with prescribed uncertainty factors. We propagate this uncertainty to obtain the probability of inclusion of each reaction in the simplified mechanism. We propose probabilistic error measures to compare predictions from the uncertain reference and simplified models, based on the comparison of the uncertain dynamics of the state variables, where the mixture entropy is chosen as progress variable. We employ the construction for the simplification of an uncertain mechanism in an n-butane–air mixture homogeneous ignition case, where a 176-species, 1111-reactions detailed kinetic model for the oxidation of n-butane is used with uncertainty factors assigned to each Arrhenius rate pre-exponential coefficient. This illustration is employed to highlight the utility of the construction, and the performance of a family of simplified models produced depending on chosen thresholds on importance and marginal probabilities of the reactions.

  20. 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

  1. 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...

  2. Modelling offshore sand wave evolution

    NARCIS (Netherlands)

    Nemeth, Attila; Hulscher, Suzanne J.M.H.; van Damme, Rudolf M.J.

    2007-01-01

    We present a two-dimensional vertical (2DV) flow and morphological numerical model describing the behaviour of offshore sand waves. The model contains the 2DV shallow water equations, with a free water surface and a general bed load formula. The water movement is coupled to the sediment transport

  3. 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

  4. 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)

  5. 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

  6. 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.

  7. Evolution of the ICESIM model

    International Nuclear Information System (INIS)

    Carson, R.W.; Groeneveld, J.L.

    1997-01-01

    A computer model named ICESIM was developed by Acres International in 1973 to study river ice problems associated with the construction of the Limestone Hydroelectric Generating Station on the Nelson River. The program could numerically simulate the processes of river ice formation under steady state conditions of flow. The program has evolved over two decades and has been used as a design and analytical tool for several river ice problems. One of the shortcomings of the model was its inability to consider varying river flows during a simulation. The model has recently been restructured into a new version called ICEDYN which uses a hydrodynamic module to compute river hydraulics. The ICEDYN program uses the same approach as ICESIM, but river hydraulics, which are affected by changes in inflow, and the accumulation of ice, are computed through a hydrodynamic solution of the St. Venant Equations. The ICEDYN model requires an extensive data set to describe the particular river reach being simulated. It has been tested on the Nelson River in northern Manitoba to see whether the numerical methods in the model can successfully represent field conditions. Results were encouraging but additional refinement is still needed. 7 refs., 1 tab., 7 figs

  8. 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.

  9. 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.

  10. 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...

  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 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

  14. 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.)

  15. Inhomogeneous Chemical Evolution of the Galaxy in the Solar ...

    Indian Academy of Sciences (India)

    The evolution of the galaxy is simulated by considering discrete .... The discrete nature of the simulations along with the high temporal resolution of 1 Myr ...... be revived again even if a major homogenizing event occurs over spatial dimensions.

  16. Experiments on chemical and physical evolution of interstellar grain mantles

    International Nuclear Information System (INIS)

    Greenberg, J.M.

    1984-01-01

    The Astrophysical Laboratory at the University of Leiden is the first to succeed in simulating the essential conditions in interstellar space as they affect the evolution of interstellar grains. (author)

  17. 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...

  18. 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

  19. 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

  20. 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

  1. 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...

  2. 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...

  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. 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.

  5. 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

  6. Chemical Evolution of Mn in Three Dwarf Spheroidal Galaxies Men ...

    Indian Academy of Sciences (India)

    thesis and explosion rate of SNeIa and CCSNe, we studied Mn evolution for three local ... different types of supernovae and the time delay between the birth and death of supernovae .... We find the theory can explain most distribution of Mn.

  7. 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.

  8. 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)

  9. 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

  10. 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)

  11. 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

  12. 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.).

  13. 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.)

  14. 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

  15. 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.

  16. Chemical Evolution and the Galactic Habitable Zone of M31

    NARCIS (Netherlands)

    Carigi, Leticia; Garcia-Rojas, Jorge; Meneses-Goytia, Sofia

    2013-01-01

    We have computed the Galactic Habitable Zones (GHZs) of the Andromeda galaxy (M31) based on the probability of terrestrial planet formation, which depends on the metallicity (Z) of the interstellar medium, and the number of stars formed per unit surface area. The GHZ was obtained from a chemical

  17. 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

  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. 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.

  20. The evolution of ethylene signaling in plant chemical ecology.

    Science.gov (United States)

    Groen, Simon C; Whiteman, Noah K

    2014-07-01

    Ethylene is a key hormone in plant development, mediating plant responses to abiotic environmental stress, and interactions with attackers and mutualists. Here, we provide a synthesis of the role of ethylene in the context of plant ecology and evolution, and a prospectus for future research in this area. We focus on the regulatory function of ethylene in multi-organismal interactions. In general, plant interactions with different types of organisms lead to reduced or enhanced levels of ethylene. This in turn affects not only the plant's response to the interacting organism at hand, but also to other organisms in the community. These community-level effects become observable as enhanced or diminished relationships with future commensals, and systemic resistance or susceptibility to secondary attackers. Ongoing comparative genomic and phenotypic analyses continue to shed light on these interactions. These studies have revealed that plants and interacting organisms from separate kingdoms of life have independently evolved the ability to produce, perceive, and respond to ethylene. This signature of convergent evolution of ethylene signaling at the phenotypic level highlights the central role ethylene metabolism and signaling plays in plant interactions with microbes and animals.

  1. 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

  2. Method and apparatus for controlling gas evolution from chemical reactions

    Science.gov (United States)

    Skorpik, James R.; Dodson, Michael G.

    1999-01-01

    The present invention is directed toward monitoring a thermally driven gas evolving chemical reaction with an acoustic apparatus. Signals from the acoustic apparatus are used to control a heater to prevent a run-away condition. A digestion module in combination with a robotic arm further automate physical handling of sample material reaction vessels. The invention is especially useful for carrying out sample procedures defined in EPA Methods SW-846.

  3. 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...

  4. 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.

  5. Chemical Evolution in the Interstellar Medium: From Astrochemistry to Astrobiology

    Science.gov (United States)

    Allamandola, Louis J.

    2009-01-01

    Great strides have been made in our understanding of interstellar material thanks to advances in infrared astronomy and laboratory astrophysics. Ionized polycyclic aromatic hydrocarbons (PAHs), shockingly large molecules by earlier astrochemical standards, are widespread and very abundant throughout much of the Universe. In cold molecular clouds, the birthplace of planets and stars, interstellar molecules freeze onto dust and ice particles forming mixed molecular ices dominated by simple species such as water, methanol, ammonia, and carbon monoxide. Within these clouds, and especially in the vicinity of star and planet forming regions, these ices and PAHs are processed by ultraviolet light and cosmic rays forming hundreds of far more complex species, some of biogenic interest. Eventually, these are delivered to primordial planets by comets and meteorites. Astrochemical evolution, highlights of this field from a chemist's perspective, and the astronomer's infrared toolbox will be reviewed.

  6. 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

  7. 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.

  8. Recent advances in chemical evolution and the origins of life

    Science.gov (United States)

    Oro, John; Lazcano, Antonio

    1992-01-01

    Consideration is given to the ideas of Oparin and Haldane who independently suggested more than 60 years ago that the first forms of life were anaerobic, heterotrophic bacteria that emerged as the result of a long period of chemical abiotic synthesis of organic compounds. It is suggested that at least some requirements for life are met in the Galaxy due to the cosmic abundance of carbon, nitrogen, oxygen, and other biogenic elements; the existence of extraterrestrial organic compounds; and the processes of stellar and interstellar planetary formation.

  9. 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

  10. 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

    2003-12-01

    This document, the project's first semiannual report, summarizes the research performed from 04/17/2003 through 10/16/2003. Portions of the research in several of the project's eight tasks were completed, and results obtained are briefly presented. We have tested the applicability of two different atmospheric boundary layer schemes for use in air quality model simulations. Preliminary analysis indicates that a scheme that uses sophisticated atmospheric boundary physics resulted in better simulation of atmospheric circulations. We have further developed and tested a new surface data assimilation technique to improve meteorological simulations, which will also result in improved air quality model simulations. Preliminary analysis of results indicates that using the new data assimilation technique results in reduced modeling errors in temperature and moisture. Ingestion of satellite-derived sea surface temperatures into the mesoscale meteorological model led to significant improvements in simulated clouds and precipitation compared to that obtained using traditional analyzed sea surface temperatures. To enhance the capabilities of an emissions processing system so that it can be used with our variable-grid-resolution air quality model, we have identified potential areas for improvements. Also for use in the variable-grid-resolution air quality model, we have tested a cloud module offline for its functionality, and have implemented and tested an efficient horizontal diffusion algorithm within the model.

  11. 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.

  12. Rheological, structural and chemical evolution of bitumen under gamma irradiation

    International Nuclear Information System (INIS)

    Mouazen, M.; Poulesquen, A.; Bart, F.; Masson, J.; Charlot, M.; Vergnes, B.

    2013-01-01

    Bitumen derived from crude oil by fractional distillation has been used in the nuclear industry as a radioactive waste encapsulation matrix. When subjected to α, β and γ self-irradiation, this organic matrix undergoes radiolysis, generating hydrogen bubbles and modifying the physical and chemical properties of the material. In this paper, the effects of irradiation on bitumen materials, especially in terms of its physical, chemical, structural and rheological properties, were characterized at radiation doses ranging from 1 to 7 MGy. An increase in the shear viscosity and melt yield stress was observed with increasing doses. Similarly, the elastic and viscous moduli (G' and G'') increase with the dose, with a more pronounced increase for G' that reflects enhanced elasticity arising from radiation-induced cross-linking. In addition, a low-frequency plateau is observed for G', reflecting pseudo-solid behavior and leading to an increase of the complex viscosity. This behavior is due to increased interactions between asphaltene particles, and to aromatization of the bitumen by γ-radiations. Cross-linking of bitumen enhances its strength, as confirmed by various techniques (modulated DSC, DTA/TGA, SEC, FTIR and XRD). (authors)

  13. Chemical Evolution of Strongly Interacting Quark-Gluon Plasma

    International Nuclear Information System (INIS)

    Pan, Ying-Hua; Zhang, Wei-Ning

    2014-01-01

    At very initial stage of relativistic heavy ion collisions a wave of quark-gluon matter is produced from the break-up of the strong color electric field and then thermalizes at a short time scale (~1 fm/c). However, the quark-gluon plasma (QGP) system is far out of chemical equilibrium, especially for the heavy quarks which are supposed to reach chemical equilibrium much late. In this paper a continuing quark production picture for strongly interacting QGP system is derived, using the quark number susceptibilities and the equation of state; both of them are from the results calculated by the Wuppertal-Budapest lattice QCD collaboration. We find that the densities of light quarks increase by 75% from the temperature T=400 MeV to T=150 MeV, while the density of strange quark annihilates by 18% in the temperature region. We also offer a discussion on how this late production of quarks affects the final charge-charge correlations

  14. 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.

  15. 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)

  16. Evolution model with a cumulative feedback coupling

    Science.gov (United States)

    Trimper, Steffen; Zabrocki, Knud; Schulz, Michael

    2002-05-01

    The paper is concerned with a toy model that generalizes the standard Lotka-Volterra equation for a certain population by introducing a competition between instantaneous and accumulative, history-dependent nonlinear feedback the origin of which could be a contribution from any kind of mismanagement in the past. The results depend on the sign of that additional cumulative loss or gain term of strength λ. In case of a positive coupling the system offers a maximum gain achieved after a finite time but the population will die out in the long time limit. In this case the instantaneous loss term of strength u is irrelevant and the model exhibits an exact solution. In the opposite case λ<0 the time evolution of the system is terminated in a crash after ts provided u=0. This singularity after a finite time can be avoided if u≠0. The approach may well be of relevance for the qualitative understanding of more realistic descriptions.

  17. 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.

  18. CHEMICAL EVOLUTION OF RED MSX SOURCES IN THE SOUTHERN SKY

    International Nuclear Information System (INIS)

    Yu, Naiping; Xu, Jinlong

    2016-01-01

    Red Midcourse Space Experiment ( MSX ) Sources (RMSs) are regarded as excellent candidates of massive star-forming regions. In order to characterize the chemical properties of massive star formation, we made a systematic study of 87 RMSs in the southern sky, using archival data taken from the Atacama Pathfinder Experiment Telescope Large Area Survey of the Galaxy (ATLASGAL), the Australia Telescope Compact Array, and the Millimetre Astronomy Legacy Team Survey at 90 GHz (MALT90). According to previous multiwavelength observations, our sample could be divided into two groups: massive young stellar objects and H ii regions. Combined with the MALT90 data, we calculated the column densities of N 2 H + , C 2 H, HC 3 N, and HNC and found that they are not much different from previous studies made in other massive star-forming regions. However, their abundances are relatively low compared to infrared dark clouds (IRDCs). The abundances of N 2 H + and HNC in our sample are at least 1 mag lower than those found in IRDCs, indicating chemical depletions in the relatively hot gas. Besides, the fractional abundances of N 2 H + , C 2 H, and HC 3 N seem to decrease as a function of their Lyman continuum fluxes (N L ), indicating that these molecules could be destroyed by UV photons when H ii regions have formed inside. We also find that the C 2 H abundance decreases faster than HC 3 N with respect to N L . The abundance of HNC has a tight correlation with that of N 2 H + , indicating that it may be also preferentially formed in cold gas. We regard our RMSs as being in a relatively late evolutionary stage of massive star formation.

  19. Chemical Evolution of Red MSX Sources in the Southern Sky

    Science.gov (United States)

    Yu, Naiping; Xu, Jinlong

    2016-12-01

    Red Midcourse Space Experiment (MSX) Sources (RMSs) are regarded as excellent candidates of massive star-forming regions. In order to characterize the chemical properties of massive star formation, we made a systematic study of 87 RMSs in the southern sky, using archival data taken from the Atacama Pathfinder Experiment Telescope Large Area Survey of the Galaxy (ATLASGAL), the Australia Telescope Compact Array, and the Millimetre Astronomy Legacy Team Survey at 90 GHz (MALT90). According to previous multiwavelength observations, our sample could be divided into two groups: massive young stellar objects and H II regions. Combined with the MALT90 data, we calculated the column densities of N2H+, C2H, HC3N, and HNC and found that they are not much different from previous studies made in other massive star-forming regions. However, their abundances are relatively low compared to infrared dark clouds (IRDCs). The abundances of N2H+ and HNC in our sample are at least 1 mag lower than those found in IRDCs, indicating chemical depletions in the relatively hot gas. Besides, the fractional abundances of N2H+, C2H, and HC3N seem to decrease as a function of their Lyman continuum fluxes (N L ), indicating that these molecules could be destroyed by UV photons when H II regions have formed inside. We also find that the C2H abundance decreases faster than HC3N with respect to N L . The abundance of HNC has a tight correlation with that of N2H+, indicating that it may be also preferentially formed in cold gas. We regard our RMSs as being in a relatively late evolutionary stage of massive star formation.

  20. CHEMICAL EVOLUTION OF RED MSX SOURCES IN THE SOUTHERN SKY

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Naiping; Xu, Jinlong [National Astronomical Observatories, Chinese Academy of Sciences, Beijing 100012 (China)

    2016-12-20

    Red Midcourse Space Experiment ( MSX ) Sources (RMSs) are regarded as excellent candidates of massive star-forming regions. In order to characterize the chemical properties of massive star formation, we made a systematic study of 87 RMSs in the southern sky, using archival data taken from the Atacama Pathfinder Experiment Telescope Large Area Survey of the Galaxy (ATLASGAL), the Australia Telescope Compact Array, and the Millimetre Astronomy Legacy Team Survey at 90 GHz (MALT90). According to previous multiwavelength observations, our sample could be divided into two groups: massive young stellar objects and H ii regions. Combined with the MALT90 data, we calculated the column densities of N{sub 2}H{sup +}, C{sub 2}H, HC{sub 3}N, and HNC and found that they are not much different from previous studies made in other massive star-forming regions. However, their abundances are relatively low compared to infrared dark clouds (IRDCs). The abundances of N{sub 2}H{sup +} and HNC in our sample are at least 1 mag lower than those found in IRDCs, indicating chemical depletions in the relatively hot gas. Besides, the fractional abundances of N{sub 2}H{sup +}, C{sub 2}H, and HC{sub 3}N seem to decrease as a function of their Lyman continuum fluxes (N {sub L}), indicating that these molecules could be destroyed by UV photons when H ii regions have formed inside. We also find that the C{sub 2}H abundance decreases faster than HC{sub 3}N with respect to N{sub L}. The abundance of HNC has a tight correlation with that of N{sub 2}H{sup +}, indicating that it may be also preferentially formed in cold gas. We regard our RMSs as being in a relatively late evolutionary stage of massive star formation.

  1. 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.

  2. 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

  3. 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.

  4. 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.

  5. 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

  6. 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.

  7. 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

  8. A 'Turing' Test for Landscape Evolution Models

    Science.gov (United States)

    Parsons, A. J.; Wise, S. M.; Wainwright, J.; Swift, D. A.

    2008-12-01

    Resolving the interactions among tectonics, climate and surface processes at long timescales has benefited from the development of computer models of landscape evolution. However, testing these Landscape Evolution Models (LEMs) has been piecemeal and partial. We argue that a more systematic approach is required. What is needed is a test that will establish how 'realistic' an LEM is and thus the extent to which its predictions may be trusted. We propose a test based upon the Turing Test of artificial intelligence as a way forward. In 1950 Alan Turing posed the question of whether a machine could think. Rather than attempt to address the question directly he proposed a test in which an interrogator asked questions of a person and a machine, with no means of telling which was which. If the machine's answer could not be distinguished from those of the human, the machine could be said to demonstrate artificial intelligence. By analogy, if an LEM cannot be distinguished from a real landscape it can be deemed to be realistic. The Turing test of intelligence is a test of the way in which a computer behaves. The analogy in the case of an LEM is that it should show realistic behaviour in terms of form and process, both at a given moment in time (punctual) and in the way both form and process evolve over time (dynamic). For some of these behaviours, tests already exist. For example there are numerous morphometric tests of punctual form and measurements of punctual process. The test discussed in this paper provides new ways of assessing dynamic behaviour of an LEM over realistically long timescales. However challenges remain in developing an appropriate suite of challenging tests, in applying these tests to current LEMs and in developing LEMs that pass them.

  9. 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

  10. 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.

  11. Energetics in a model of prebiotic evolution

    Science.gov (United States)

    Intoy, B. F.; Halley, J. W.

    2017-12-01

    Previously we reported [A. Wynveen et al., Phys. Rev. E 89, 022725 (2014), 10.1103/PhysRevE.89.022725] that requiring that the systems regarded as lifelike be out of chemical equilibrium in a model of abstracted polymers undergoing ligation and scission first introduced by Kauffman [S. A. Kauffman, The Origins of Order (Oxford University Press, New York, 1993), Chap. 7] implied that lifelike systems were most probable when the reaction network was sparse. The model was entirely statistical and took no account of the bond energies or other energetic constraints. Here we report results of an extension of the model to include effects of a finite bonding energy in the model. We studied two conditions: (1) A food set is continuously replenished and the total polymer population is constrained but the system is otherwise isolated and (2) in addition to the constraints in (1) the system is in contact with a finite-temperature heat bath. In each case, detailed balance in the dynamics is guaranteed during the computations by continuous recomputation of a temperature [in case (1)] and of the chemical potential (in both cases) toward which the system is driven by the dynamics. In the isolated case, the probability of reaching a metastable nonequilibrium state in this model depends significantly on the composition of the food set, and the nonequilibrium states satisfying lifelike condition turn out to be at energies and particle numbers consistent with an equilibrium state at high negative temperature. As a function of the sparseness of the reaction network, the lifelike probability is nonmonotonic, as in our previous model, but the maximum probability occurs when the network is less sparse. In the case of contact with a thermal bath at a positive ambient temperature, we identify two types of metastable nonequilibrium states, termed locally and thermally alive, and locally dead and thermally alive, and evaluate their likelihood of appearance, finding maxima at an optimal

  12. The multifaceted role of amino acids in chemical evolution

    Science.gov (United States)

    Strasdeit, Henry; Fox, Stefan; Dalai, Punam

    We present an overview of recent ideas about α-amino acids on the Hadean / early Archean Earth and Noachian Mars. Pertinent simulation experiments are discussed. Electrical dis-charges in early Earth's bulk, probably non-reducing atmosphere [1, 2] and in volcanic ash-gas clouds [3] are likely to have synthesized amino acids abiotically. In principle, this may have been followed by the synthesis of peptides. Different kinds of laboratory simulations have, however, revealed severe difficulties with the condensation process under presumed prebiotic conditions. It therefore appears that peptides on the early Earth were mainly di-, tri-and tetramers and slightly longer only in the case of glycine homopeptides. But even such short peptides may have shown primitive catalytic activity after complexation of metal ions to form proto-metalloenzymes. L-enantiomeric excesses (L-ee) of meteoritic amino acids were possibly involved in the origin of biohomochirality [4, 5]. This idea also faces some problems, mainly dilution of the amino acids on Earth and a resulting low overall L-ee. However, as yet unknown reactions might exist that are highly enantioselective even under such unfavorable conditions, perhaps by a combination of autocatalysis and inhibition (compare the Soai reaction). Primor-dial volcanic islands are prebiotically interesting locations. At their hot coasts, solid sea salt probably embedded amino acids [6]. Our laboratory experiments showed that further heating of the salt crusts, simulating the vicinity of lava streams, produced pyrroles among other prod-ucts. Pyrroles are building blocks of biomolecules such as bilins, chlorophylls and heme. Thus, an abiotic route from amino acids to the first photoreceptor and electron-transfer molecules might have existed. There is no reason to assume that the chemical evolutionary processes described above were singular events restricted to Earth and Mars. In fact, they might take place even today on terrestrial exoplanets

  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. THERMAL AND CHEMICAL EVOLUTIONS OF GALAXY CLUSTERS OBSERVED WITH SUZAKU

    Directory of Open Access Journals (Sweden)

    Kosuke Sato

    2013-12-01

    Full Text Available We studied the properties of the intracluster medium (ICM of galaxy clusters to outer regions observed with Suzaku. The observed temperature dropped by about ~30% from the central region to the virial radius of the clusters. The derived entropy profile agreed with the expectation from simulations within r500, while the entropy profile in r > r500 indicated a flatter slope than the simulations. This would suggest that the cluster outskirts were out of hydrostatic equilibrium. As for the metallicity, we studied the metal abundances from O to Fe up to ~0.5 times the virial radius of galaxy groups and clusters. Comparing the results with supernova nucleosynthesis models, the number ratio of type II to Ia supernovae is estimated to be ~3.5. We also calculated not only Fe, but also O and Mg mass-to-light ratios (MLRs with K-band luminosity. The MLRs in the clusters had a similar feature.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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

  20. 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

  1. Extending the enterprise evolution contextualisation model

    Science.gov (United States)

    de Vries, Marné; van der Merwe, Alta; Gerber, Aurona

    2017-07-01

    Enterprise engineering (EE) emerged as a new discipline to encourage comprehensive and consistent enterprise design. Since EE is multidisciplinary, various researchers study enterprises from different perspectives, which resulted in a plethora of applicable literature and terminology, but without shared meaning. Previous research specifically focused on the fragmentation of knowledge for designing and aligning the information and communication technology (ICT) subsystem of the enterprise in order to support the business organisation subsystem of the enterprise. As a solution for this fragmented landscape, a business-IT alignment model (BIAM) was developed inductively from existing business-IT alignment approaches. Since most of the existing alignment frameworks addressed the alignment between the ICT subsystem and the business organisation subsystem, BIAM also focused on the alignment between these two subsystems. Yet, the emerging EE discipline intends to address a broader scope of design, evident in the existing approaches that incorporate a broader scope of design/alignment/governance. A need was identified to address the knowledge fragmentation of the EE knowledge base by adapting BIAM to an enterprise evolution contextualisation model (EECM), to contextualise a broader set of approaches, as identified by Lapalme. The main contribution of this article is the incremental development and evaluation of EECM. We also present guiding indicators/prerequisites for applying EECM as a contextualisation tool.

  2. 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

  3. Chemical Kinetic Modeling of 2-Methylhexane Combustion

    KAUST Repository

    Mohamed, Samah Y.

    2015-03-30

    Accurate chemical kinetic combustion models of lightly branched alkanes (e.g., 2-methylalkanes) are important for investigating the combustion behavior of diesel, gasoline, and aviation fuels. Improving the fidelity of existing kinetic models is a necessity, as new experiments and advanced theories show inaccuracy in certain portions of the models. This study focuses on updating thermodynamic data and kinetic model for a gasoline surrogate fuel, 2-methylhexane, with recently published group values and rate rules. These update provides a better agreement with rapid compression machine measurements of ignition delay time, while also strengthening the fundamental basis of the model.

  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. 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.

  6. 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.

  7. 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.

  8. Equilibrator: Modeling Chemical Equilibria with Excel

    Science.gov (United States)

    Vander Griend, Douglas A.

    2011-01-01

    Equilibrator is a Microsoft Excel program for learning about chemical equilibria through modeling, similar in function to EQS4WIN, which is no longer supported and does not work well with newer Windows operating systems. Similar to EQS4WIN, Equilibrator allows the user to define a system with temperature, initial moles, and then either total…

  9. 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...

  10. Evolution of nuclear chemical industry in France; Evolution de l'industrie chimique nucleaire en France

    Energy Technology Data Exchange (ETDEWEB)

    Fould, M H [Commissariat a l' Energie Atomique, Saclay (France).Centre d' Etudes Nucleaires

    1959-07-01

    The present characteristics can be summarized in one word: expansion. Impelled by the CEA, but also by such organisations as the Electricite de France and the Merchant Marine, the French nuclear effort for the years 1957-1961 reaches about 600 thousand millions francs; over half this sum will be spent by chemical industry on research, pilot installations, construction of plants and delivery. The aim is to work efficiently, quickly and profitably. This is achieved through close collaboration between the big state organisations and private industry. It is chiefly along the following lines that this large scale effort is carried on: - thorough chemical treatment of increasing tonnages of ores from the French Union, with the aim of producing pure, plentiful and cheap uranium. - careful preparation of nuclear fuels, economical and perfectly adapted to the various types of reactor in operation or under construction. - Further treatment of irradiated fuels to extract the plutonium completely, as well as the uranium and certain fission products. industrial manufacture of material of nuclear purity or corrosion resistant required by the technology of energy producing or research reactors. - Supply to the many foreign or French users of isotopes and radioactive tracers required by medicine, industry and agriculture in ever-increasing numbers. - Meticulous chemical treatment of gaseous or liquid effluent in strictly controlled stations in order that reactors and their annexes will be perfectly safe to use. This account shows the great extent of the effort laid out by a young, energetic chemical industry in full swing. Having made sure of its techniques and set up numerous installations it is fully in a position to confront the French atomic programme. In addition it is able and anxious to associate with the developments of foreign atomic industry, especially EURATOM and Eurochemic. (author) [French] Un mot en resume les caracteristiques presentes: l'expansion. Sous l

  11. 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)

  12. 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

  13. New Parallel Algorithms for Landscape Evolution Model

    Science.gov (United States)

    Jin, Y.; Zhang, H.; Shi, Y.

    2017-12-01

    Most landscape evolution models (LEM) developed in the last two decades solve the diffusion equation to simulate the transportation of surface sediments. This numerical approach is difficult to parallelize due to the computation of drainage area for each node, which needs huge amount of communication if run in parallel. In order to overcome this difficulty, we developed two parallel algorithms for LEM with a stream net. One algorithm handles the partition of grid with traditional methods and applies an efficient global reduction algorithm to do the computation of drainage areas and transport rates for the stream net; the other algorithm is based on a new partition algorithm, which partitions the nodes in catchments between processes first, and then partitions the cells according to the partition of nodes. Both methods focus on decreasing communication between processes and take the advantage of massive computing techniques, and numerical experiments show that they are both adequate to handle large scale problems with millions of cells. We implemented the two algorithms in our program based on the widely used finite element library deal.II, so that it can be easily coupled with ASPECT.

  14. 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).

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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)

  1. 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.

  2. 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

  3. 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

  4. 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...

  5. 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.

  6. 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...

  7. Modelling Chemical Preservation of Plantain Hybrid Fruits

    Directory of Open Access Journals (Sweden)

    Ogueri Nwaiwu

    2017-08-01

    Full Text Available New plantain hybrids plants have been developed but not much has been done on the post-harvest keeping quality of the fruits and how they are affected by microbial colonization. Hence fruits from a tetraploid hybrid PITA 2 (TMPx 548-9 obtained by crossing plantain varieties Obino l’Ewai and Calcutta 4 (AA and two local triploid (AAB plantain landraces Agbagba and Obino l’Ewai were subjected to various concentrations of acetic, sorbic and propionic acid to determine the impact of chemical concentration, chemical type and plantain variety on ripening and weight loss of plantain fruits. Analysis of titratable acidity, moisture content and total soluble solids showed that there were no significant differences between fruits of hybrid and local varieties. The longest time to ripening from harvest (24 days was achieved with fruits of Agbagba treated with 3% propionic acid. However, fruits of PITA 2 hybrid treated with propionic and sorbic acid at 3% showed the longest green life which indicated that the chemicals may work better at higher concentrations. The Obino l’Ewai cultivar had the highest weight loss for all chemical types used. Modelling data obtained showed that plantain variety had the most significant effect on ripening and indicates that ripening of the fruits may depend on the plantain variety. It appears that weight loss of fruits from the plantain hybrid and local cultivars was not affected by the plantain variety, chemical type. The chemicals at higher concentrations may have an effect on ripening of the fruits and will need further investigation.

  8. 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

  9. 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.

  10. 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)

  11. 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...

  12. 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

  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. Exploring Contextual Models in Chemical Patent Search

    Science.gov (United States)

    Urbain, Jay; Frieder, Ophir

    We explore the development of probabilistic retrieval models for integrating term statistics with entity search using multiple levels of document context to improve the performance of chemical patent search. A distributed indexing model was developed to enable efficient named entity search and aggregation of term statistics at multiple levels of patent structure including individual words, sentences, claims, descriptions, abstracts, and titles. The system can be scaled to an arbitrary number of compute instances in a cloud computing environment to support concurrent indexing and query processing operations on large patent collections.

  15. 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

  16. Modeling Software Evolution using Algebraic Graph Rewriting

    NARCIS (Netherlands)

    Ciraci, Selim; van den Broek, Pim

    We show how evolution requests can be formalized using algebraic graph rewriting. In particular, we present a way to convert the UML class diagrams to colored graphs. Since changes in software may effect the relation between the methods of classes, our colored graph representation also employs the

  17. Modelling chemical behavior of water reactor fuel

    Energy Technology Data Exchange (ETDEWEB)

    Ball, R G.J.; Hanshaw, J; Mason, P K; Mignanelli, M A [AEA Technology, Harwell (United Kingdom)

    1997-08-01

    For many applications, large computer codes have been developed which use correlation`s, simplifications and approximations in order to describe the complex situations which may occur during the operation of nuclear power plant or during fault scenarios. However, it is important to have a firm physical basis for simplifications and approximations in such codes and, therefore, there has been an emphasis on modelling the behaviour of materials and processes on a more detailed or fundamental basis. The application of fundamental modelling techniques to simulated various chemical phenomena in thermal reactor fuel systems are described in this paper. These methods include thermochemical modelling, kinetic and mass transfer modelling and atomistic simulation and examples of each approach are presented. In each of these applications a summary of the methods are discussed together with the assessment process adopted to provide the fundamental parameters which form the basis of the calculation. (author). 25 refs, 9 figs, 2 tabs.

  18. Track models and radiation chemical yields

    International Nuclear Information System (INIS)

    Chatterjee, A.; Magee, J.L.

    1987-01-01

    The authors are concerned only with systems in which single track effects dominate and radiation chemical yields are sums of yields for individual tracks. The authors know that the energy deposits of heavy particle tracks are composed of spurs along the particle trajectory (about one-half of the energy) and a more diffuse pattern composed of the tracks of knock-on electrons, called the penumbra (about one-half of the energy). The simplest way to introduce the concept of a unified track model for heavy particles is to consider the special case of the track of a heavy particle with an LET below 0.2-0.3eV/A, which in practice limits us to protons, deuterons, or particles with energy above 100 MeV per nucleon. At these LET values, to a good approximation, spurs formed by the main particle track can be considered to remain isolated throughout the radiation chemical reactions

  19. 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

  20. 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.

  1. 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

  2. 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

  3. 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...

  4. 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

  5. [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.

  6. 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.

  7. 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.

  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. 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...

  10. 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

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. Evolution of the Moon: the 1974 model

    International Nuclear Information System (INIS)

    Schmitt, H.H.

    1975-01-01

    The interpretive evolution of the Moon can be divided now into seven major stages beginning sometime near the end of the formation of the solar system. These stages and their approximate durations are as follows: 1. The Beginning - 4.6 billion years ago. 2. The Melted Shell-4.6-4.4 billion years ago. 3. The Cratered Highlands -4.4-4.1 billion years ago. 4. The Large Basins-4.1-3.9 billion years ago. 5. The Light-Coloured Plains-3.9-3.8 billion years ago 6. The Basaltic Maria -3.8-3.0 billion years ago. 7. The Quiet Crust-3.0 billion years ago to the present. The Apollo and Luna explorations that permit the study of these stages of evolution have each contributed in progressive and significant ways. Through them the early differentiation of the Earth, the nature of the Earth's protocrust, the influence of the formation of large impact basins in that crust, the effects of early partial melting of the protomantle and possibly the earliest stages of the breakup of the protocrust into continents and ocean basins can now be looked at with new insight. (Auth.)

  17. 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

  18. 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

  19. 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.

  20. 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

  1. 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

  2. Modelin 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)

    Adel Hanna

    2008-10-16

    The overall objective of this research project was to develop an innovative modeling technique to adequately model the offshore/onshore transport of pollutants. The variable-grid modeling approach that was developed alleviates many of the shortcomings of the traditionally used nested regular-grid modeling approach, in particular related to biases near boundaries and the excessive computational requirements when using nested grids. The Gulf of Mexico region contiguous to the Houston-Galveston area and southern Louisiana was chosen as a test bed for the variable-grid modeling approach. In addition to the onshore high pollution emissions from various sources in those areas, emissions from on-shore and off-shore oil and gas exploration and production are additional sources of air pollution. We identified case studies for which to perform meteorological and air quality model simulations. Our approach included developing and evaluating the meteorological, emissions, and chemistry-transport modeling components for the variable-grid applications, with special focus on the geographic areas where the finest grid resolution was used. We evaluated the performance of two atmospheric boundary layer (ABL) schemes, and identified the best-performing scheme for simulating mesoscale circulations for different grid resolutions. Use of a newly developed surface data assimilation scheme resulted in improved meteorological model simulations. We also successfully ingested satellite-derived sea surface temperatures (SSTs) into the meteorological model simulations, leading to further improvements in simulated wind, temperature, and moisture fields. These improved meteorological fields were important for variable-grid simulations, especially related to capturing the land-sea breeze circulations that are critical for modeling offshore/onshore transport of pollutants in the Gulf region. We developed SMOKE-VGR, the variable-grid version of the SMOKE emissions processing model, and tested and

  3. 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.

  4. Modeling the Chemical Complexity in Titan's Atmosphere

    Science.gov (United States)

    Vuitton, Veronique; Yelle, Roger; Klippenstein, Stephen J.; Horst, Sarah; Lavvas, Panayotis

    2018-06-01

    Titan's atmospheric chemistry is extremely complicated because of the multiplicity of chemical as well as physical processes involved. Chemical processes begin with the dissociation and ionization of the most abundant species, N2 and CH4, by a variety of energy sources, i.e. solar UV and X-ray photons, suprathermal electrons (reactions involving radicals as well as positive and negative ions, all possibly in some excited electronic and vibrational state. Heterogeneous chemistry at the surface of the aerosols could also play a significant role. The efficiency and outcome of these reactions depends strongly on the physical characteristics of the atmosphere, namely pressure and temperature, ranging from 1.5×103 to 10-10 mbar and from 70 to 200 K, respectively. Moreover, the distribution of the species is affected by molecular diffusion and winds as well as escape from the top of the atmosphere and condensation in the lower stratosphere.Photochemical and microphysical models are the keystones of our understanding of Titan's atmospheric chemistry. Their main objective is to compute the distribution and nature of minor chemical species (typically containing up to 6 carbon atoms) and haze particles, respectively. Density profiles are compared to the available observations, allowing to identify important processes and to highlight those that remain to be constrained in the laboratory, experimentally and/or theoretically. We argue that positive ion chemistry is at the origin of complex organic molecules, such as benzene, ammonia and hydrogen isocyanide while neutral-neutral radiative association reactions are a significant source of alkanes. We find that negatively charged macromolecules (m/z ~100) attract the abundant positive ions, which ultimately leads to the formation of the aerosols. We also discuss the possibility that an incoming flux of oxygen from Enceladus, another Saturn's satellite, is responsible for the presence of oxygen-bearing species in Titan's reductive

  5. 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.

  6. 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.

  7. Multiobjective optimization of an extremal evolution model

    International Nuclear Information System (INIS)

    Elettreby, M.F.

    2004-09-01

    We propose a two-dimensional model for a co-evolving ecosystem that generalizes the extremal coupled map lattice model. The model takes into account the concept of multiobjective optimization. We find that the system self-organizes into a critical state. The distributions of the distances between subsequent mutations as well as the distribution of avalanches sizes follow power law. (author)

  8. 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)

  9. 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.

  10. Chemical Transport Models on Accelerator Architectures

    Science.gov (United States)

    Linford, J.; Sandu, A.

    2008-12-01

    Heterogeneous multicore chipsets with many layers of polymorphic parallelism are becoming increasingly common in high-performance computing systems. Homogeneous co-processors with many streaming processors also offer unprecedented peak floating-point performance. Effective use of parallelism in these new chipsets is paramount. We present optimization techniques for 3D chemical transport models to take full advantage of emerging Cell Broadband Engine and graphical processing unit (GPU) technology. Our techniques achieve 2.15x the per-node performance of an IBM BlueGene/P on the Cell Broadband Engine, and a strongly-scalable 1.75x the per-node performance of an IBM BlueGene/P on an NVIDIA GeForce 8600.

  11. Représentation chimique de la structure des kérogènes et des asphaltènes en fonction de leur origine et de leur degré d'évolution Chemical Modeling of the Structure of Kerogens and Asphaltenes As a Function of Their Origin and Evolution Stage

    Directory of Open Access Journals (Sweden)

    Behar F.

    2006-11-01

    Full Text Available Dans cet article nous proposons des modèles de structures chimiques de kérogènes et d'asphaltènes de roche. Nous avons choisi de représenter les kérogènes appartenant aux trois types classiques de matières organiques aux stades d'évolution suivants : - début de la diagenèse sensu-stricto; - début de la catagenèse (formation de l'huile; - fin de la catagenèse (formation du gaz. Les asphaltènes représentés correspondent à la phase de formation de l'huile. Nous avons tenu compte des données d'analyse obtenues sur des échantillons naturels : analyse élémentaire, microscopie électronique, RMN 13C, thermogravimétrie, analyse fonctionnelle, dégradation par pyrolyse. Afin d'obtenir une représentation chimique ayant une valeur statistique suffisante, nous avons choisi une masse moléculaire de 25 000 environ, identique pour les trois kérogènes au début de la diagenèse, et une masse de 8000 environ pour les asphaltènes associés. Nous avons ensuite dessiné à l'échelle moléculaire les structures correspondantes. This paper proposes models for the chemical structures of kerogens and asphaltenes from rocks. The kerogens belonging to the three conventional types of organic matter are represented in the following stages of evolution: (1 beginning of diagenesis sensu stricto,(2 beginning of catagenesis (formation of oil, and (3 end of catagenesis (formation of gas. The asphaltenes represented here correspond to the phase of oil formation. Models are based on analytical data obtained on natural samples, i. e. elemental analysis, electron microscopy, 13C NMR, thermogravimetry, functional analysis and pyrolysis. To get enough statistical value for the chemical modelling, a same molecular mass of about 25 000 was chosen for the three kerogens at the beginning of diagenesis. A molecular mass of about 8000 was chosen for the related asphaltenes. The chemical structures were then constructed at the molecular scale.

  12. 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.

  13. A kinetic model for chemical neurotransmission

    Science.gov (United States)

    Ramirez-Santiago, Guillermo; Martinez-Valencia, Alejandro; Fernandez de Miguel, Francisco

    Recent experimental observations in presynaptic terminals at the neuromuscular junction indicate that there are stereotyped patterns of cooperativeness in the fusion of adjacent vesicles. That is, a vesicle in hemifusion process appears on the side of a fused vesicle and which is followed by another vesicle in a priming state while the next one is in a docking state. In this talk we present a kinetic model for this morphological pattern in which each vesicle state previous to the exocytosis is represented by a kinetic state. This chain states kinetic model can be analyzed by means of a Master equation whose solution is simulated with the stochastic Gillespie algorithm. With this approach we have reproduced the responses to the basal release in the absence of stimulation evoked by the electrical activity and the phenomena of facilitation and depression of neuromuscular synapses. This model offers new perspectives to understand the underlying phenomena in chemical neurotransmission based on molecular interactions that result in the cooperativity between vesicles during neurotransmitter release. DGAPA Grants IN118410 and IN200914 and Conacyt Grant 130031.

  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. 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

  16. Chemical cleaning specification: few tube test model

    International Nuclear Information System (INIS)

    Hampton, L.V.; Simpson, J.L.

    1979-09-01

    The specification is for the waterside chemical cleaning of the 2 1/4 Cr - 1 Mo steel steam generator tubes. It describes the reagents and conditions for post-chemical cleaning passivation of the evaporator tubes

  17. 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...

  18. 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.

  19. 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

  20. Chemical Mechanism Solvers in Air Quality Models

    Directory of Open Access Journals (Sweden)

    John C. Linford

    2011-09-01

    Full Text Available The solution of chemical kinetics is one of the most computationally intensivetasks in atmospheric chemical transport simulations. Due to the stiff nature of the system,implicit time stepping algorithms which repeatedly solve linear systems of equations arenecessary. This paper reviews the issues and challenges associated with the construction ofefficient chemical solvers, discusses several families of algorithms, presents strategies forincreasing computational efficiency, and gives insight into implementing chemical solverson accelerated computer architectures.

  1. 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.

  2. 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

  3. 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.

  4. 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.

  5. 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.

  6. Evolution of metastasis revealed by mutational landscapes of chemically induced skin cancers | Office of Cancer Genomics

    Science.gov (United States)

    Human tumors show a high level of genetic heterogeneity, but the processes that influence the timing and route of metastatic dissemination of the subclones are unknown. Here we have used whole-exome sequencing of 103 matched benign, malignant and metastatic skin tumors from genetically heterogeneous mice to demonstrate that most metastases disseminate synchronously from the primary tumor, supporting parallel rather than linear evolution as the predominant model of metastasis.

  7. 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

  8. 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)

  9. 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…

  10. Modeling Complex Chemical Systems: Problems and Solutions

    Science.gov (United States)

    van Dijk, Jan

    2016-09-01

    Non-equilibrium plasmas in complex gas mixtures are at the heart of numerous contemporary technologies. They typically contain dozens to hundreds of species, involved in hundreds to thousands of reactions. Chemists and physicists have always been interested in what are now called chemical reduction techniques (CRT's). The idea of such CRT's is that they reduce the number of species that need to be considered explicitly without compromising the validity of the model. This is usually achieved on the basis of an analysis of the reaction time scales of the system under study, which identifies species that are in partial equilibrium after a given time span. The first such CRT that has been widely used in plasma physics was developed in the 1960's and resulted in the concept of effective ionization and recombination rates. It was later generalized to systems in which multiple levels are effected by transport. In recent years there has been a renewed interest in tools for chemical reduction and reaction pathway analysis. An example of the latter is the PumpKin tool. Another trend is that techniques that have previously been developed in other fields of science are adapted as to be able to handle the plasma state of matter. Examples are the Intrinsic Low Dimension Manifold (ILDM) method and its derivatives, which originate from combustion engineering, and the general-purpose Principle Component Analysis (PCA) technique. In this contribution we will provide an overview of the most common reduction techniques, then critically assess the pros and cons of the methods that have gained most popularity in recent years. Examples will be provided for plasmas in argon and carbon dioxide.

  11. 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

  12. 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)

  13. 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)

  14. Evolution of a minimal parallel programming model

    International Nuclear Information System (INIS)

    Lusk, Ewing; Butler, Ralph; Pieper, Steven C.

    2017-01-01

    Here, we take a historical approach to our presentation of self-scheduled task parallelism, a programming model with its origins in early irregular and nondeterministic computations encountered in automated theorem proving and logic programming. We show how an extremely simple task model has evolved into a system, asynchronous dynamic load balancing (ADLB), and a scalable implementation capable of supporting sophisticated applications on today’s (and tomorrow’s) largest supercomputers; and we illustrate the use of ADLB with a Green’s function Monte Carlo application, a modern, mature nuclear physics code in production use. Our lesson is that by surrendering a certain amount of generality and thus applicability, a minimal programming model (in terms of its basic concepts and the size of its application programmer interface) can achieve extreme scalability without introducing complexity.

  15. 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

  16. 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

  17. 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

  18. 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...

  19. 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)

  20. 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.

  1. 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

  2. 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.

  3. 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)

  4. 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.

  5. Universality in a Neutral Evolution Model

    Science.gov (United States)

    King, Dawn; Scott, Adam; Maric, Nevena; Bahar, Sonya

    2013-03-01

    Agent-based models are ideal for investigating the complex problems of biodiversity and speciation because they allow for complex interactions between individuals and between individuals and the environment. Presented here is a ``null'' model that investigates three mating types - assortative, bacterial, and random - in phenotype space, as a function of the percentage of random death δ. Previous work has shown phase transition behavior in an assortative mating model with variable fitness landscapes as the maximum mutation size (μ) was varied (Dees and Bahar, 2010). Similarly, this behavior was recently presented in the work of Scott et al. (submitted), on a completely neutral landscape, for bacterial-like fission as well as for assortative mating. Here, in order to achieve an appropriate ``null'' hypothesis, the random death process was changed so each individual, in each generation, has the same probability of death. Results show a continuous nonequilibrium phase transition for the order parameters of the population size and the number of clusters (analogue of species) as δ is varied for three different mutation sizes of the system. The system shows increasing robustness as μ increases. Universality classes and percolation properties of this system are also explored. This research was supported by funding from: University of Missouri Research Board and James S. McDonnell Foundation

  6. 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...

  7. 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

  8. The infinite sites model of genome evolution.

    Science.gov (United States)

    Ma, Jian; Ratan, Aakrosh; Raney, Brian J; Suh, Bernard B; Miller, Webb; Haussler, David

    2008-09-23

    We formalize the problem of recovering the evolutionary history of a set of genomes that are related to an unseen common ancestor genome by operations of speciation, deletion, insertion, duplication, and rearrangement of segments of bases. The problem is examined in the limit as the number of bases in each genome goes to infinity. In this limit, the chromosomes are represented by continuous circles or line segments. For such an infinite-sites model, we present a polynomial-time algorithm to find the most parsimonious evolutionary history of any set of related present-day genomes.

  9. 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.

  10. Models and Modelling Tools for Chemical Product and Process Design

    DEFF Research Database (Denmark)

    Gani, Rafiqul

    2016-01-01

    The design, development and reliability of a chemical product and the process to manufacture it, need to be consistent with the end-use characteristics of the desired product. One of the common ways to match the desired product-process characteristics is through trial and error based experiments......-based framework is that in the design, development and/or manufacturing of a chemical product-process, the knowledge of the applied phenomena together with the product-process design details can be provided with diverse degrees of abstractions and details. This would allow the experimental resources...... to be employed for validation and fine-tuning of the solutions from the model-based framework, thereby, removing the need for trial and error experimental steps. Also, questions related to economic feasibility, operability and sustainability, among others, can be considered in the early stages of design. However...

  11. Modeling river dune evolution using a parameterization of flow separation

    NARCIS (Netherlands)

    Paarlberg, Andries J.; Dohmen-Janssen, C. Marjolein; Hulscher, Suzanne J.M.H.; Termes, Paul

    2009-01-01

    This paper presents an idealized morphodynamic model to predict river dune evolution. The flow field is solved in a vertical plane assuming hydrostatic pressure conditions. The sediment transport is computed using a Meyer-Peter–Müller type of equation, including gravitational bed slope effects and a

  12. 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.

  13. 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

  14. Digital Forensic Investigation Models, an Evolution study

    Directory of Open Access Journals (Sweden)

    Khuram Mushtaque

    2015-10-01

    Full Text Available In business today, one of the most important segments that enable any business to get competitive advantage over others is appropriate, effective adaptation of Information Technology into business and then managing and governing it on their will. To govern IT organizations need to identify value of acquiring services of forensic firms to compete cyber criminals. Digital forensic firms follow different mechanisms to perform investigation. Time by time forensic firms are facilitated with different models for investigation containing phases for different purposes of the entire process. Along with forensic firms, enterprises also need to build a secure and supportive platform to make successful investigation process possible. We have underlined different elements of organizations in Pakistan; need to be addressed to provide support to forensic firms.

  15. 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.)

  16. 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

  17. 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.

  18. 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...

  19. MODELING THE RED SEQUENCE: HIERARCHICAL GROWTH YET SLOW LUMINOSITY EVOLUTION

    International Nuclear Information System (INIS)

    Skelton, Rosalind E.; Bell, Eric F.; Somerville, Rachel S.

    2012-01-01

    We explore the effects of mergers on the evolution of massive early-type galaxies by modeling the evolution of their stellar populations in a hierarchical context. We investigate how a realistic red sequence population set up by z ∼ 1 evolves under different assumptions for the merger and star formation histories, comparing changes in color, luminosity, and mass. The purely passive fading of existing red sequence galaxies, with no further mergers or star formation, results in dramatic changes at the bright end of the luminosity function and color-magnitude relation. Without mergers there is too much evolution in luminosity at a fixed space density compared to observations. The change in color and magnitude at a fixed mass resembles that of a passively evolving population that formed relatively recently, at z ∼ 2. Mergers among the red sequence population ('dry mergers') occurring after z = 1 build up mass, counteracting the fading of the existing stellar populations to give smaller changes in both color and luminosity for massive galaxies. By allowing some galaxies to migrate from the blue cloud onto the red sequence after z = 1 through gas-rich mergers, younger stellar populations are added to the red sequence. This manifestation of the progenitor bias increases the scatter in age and results in even smaller changes in color and luminosity between z = 1 and z = 0 at a fixed mass. The resultant evolution appears much slower, resembling the passive evolution of a population that formed at high redshift (z ∼ 3-5), and is in closer agreement with observations. We conclude that measurements of the luminosity and color evolution alone are not sufficient to distinguish between the purely passive evolution of an old population and cosmologically motivated hierarchical growth, although these scenarios have very different implications for the mass growth of early-type galaxies over the last half of cosmic history.

  20. Reservoir pressure evolution model during exploration drilling

    Directory of Open Access Journals (Sweden)

    Korotaev B. A.

    2017-03-01

    Full Text Available Based on the analysis of laboratory studies and literature data the method for estimating reservoir pressure in exploratory drilling has been proposed, it allows identify zones of abnormal reservoir pressure in the presence of seismic data on reservoir location depths. This method of assessment is based on developed at the end of the XX century methods using d- and σ-exponentials taking into account the mechanical drilling speed, rotor speed, bit load and its diameter, lithological constant and degree of rocks' compaction, mud density and "regional density". It is known that in exploratory drilling pulsation of pressure at the wellhead is observed. Such pulsation is a consequence of transferring reservoir pressure through clay. In the paper the mechanism for transferring pressure to the bottomhole as well as the behaviour of the clay layer during transmission of excess pressure has been described. A laboratory installation has been built, it has been used for modelling pressure propagation to the bottomhole of the well through a layer of clay. The bulge of the clay layer is established for 215.9 mm bottomhole diameter. Functional correlation of pressure propagation through the layer of clay has been determined and a reaction of the top clay layer has been shown to have bulge with a height of 25 mm. A pressure distribution scheme (balance has been developed, which takes into account the distance from layers with abnormal pressure to the bottomhole. A balance equation for reservoir pressure evaluation has been derived including well depth, distance from bottomhole to the top of the formation with abnormal pressure and density of clay.

  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. 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

  3. 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.

  4. 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

  5. Petrologic Modeling of Magmatic Evolution in The Elysium Volcanic Province

    Science.gov (United States)

    Susko, D.; Karunatillake, S.; Hood, D.

    2017-12-01

    The Elysium Volcanic Province (EVP) on Mars is a massive expanse of land made up of many hundreds of lava flows of various ages1. The variable surface ages within this volcanic province have distinct elemental compositions based on the derived values from the Gamma Ray Spectrometer (GRS) suite2. Without seismic data or ophiolite sequences on Mars, the compositions of lavas on the surface provide some of the only information to study the properties of the interior of the planet. The Amazonian surface age and isolated nature of the EVP in the northern lowlands of Mars make it ideal for analyzing the mantle beneath Elysium during the most recent geologic era on Mars. The MELTS algorithm is one of the most commonly used programs for simulating compositions and mineral phases of basaltic melt crystallization3. It has been used extensively for both terrestrial applications4 and for other planetary bodies3,5. The pMELTS calibration of the algorithm allows for higher pressure (10-30 kbars) regimes, and is more appropriate for modeling melt compositions and equilibrium conditions for a source within the martian mantle. We use the pMELTS program to model how partial melting of the martian mantle could evolve magmas into the surface compositions derived from the GRS instrument, and how the mantle beneath Elysium has changed over time. We attribute changes to lithospheric loading by long term, episodic volcanism within the EVP throughout its history. 1. Vaucher, J. et al. The volcanic history of central Elysium Planitia: Implications for martian magmatism. Icarus 204, 418-442 (2009). 2. Susko, D. et al. A record of igneous evolution in Elysium, a major martian volcanic province. Scientific Reports 7, 43177 (2017). 3. El Maarry, M. R. et al. Gamma-ray constraints on the chemical composition of the martian surface in the Tharsis region: A signature of partial melting of the mantle? Journal of Volcanology and Geothermal Research 185, 116-122 (2009). 4. Ding, S. & Dasgupta, R. The

  6. 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)

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.)

  12. 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

  13. 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.

  14. 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.

  15. 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.)

  16. 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.

  17. 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

  18. Hydrogen evolution under visible light over LaCoO3 prepared by chemical route

    International Nuclear Information System (INIS)

    Meziani, D.; Reziga, A.; Rekhila, G.; Bellal, B.; Trari, M.

    2014-01-01

    Highlights: • Visible-light hydrogen evolution is achieved on the hetero-system LaCoO 3 /SnO 2 . • The crystal field splits the Co 3+ : 3d orbital by a value of 2.05 eV. • The capacitance plot shows p-type conduction with flat band potential of 0 V SCE. • The photo-electrochemistry yields a valence and conduction bands of 3d parentage. - Abstract: The semiconducting properties of the perovskite LaCoO 3 , prepared by nitrate route, are investigated for the first time by the photo-electrochemical technique. The oxide shows a direct optical transition at 1.33 eV, due to Co 3+ : 3d orbital splitting in octahedral site and possesses a chemical stability over a fair pH range (4–14). The conductivity follows an exponential type law with a hole mobility (8.3 × 10 −2 cm 2 V −1 s −1 ), thermally activated. The Mott–Schottky plot in KOH medium is characteristic of p type conduction with a flat band potential of 0 V SCE and a holes density of 1.35 × 10 17 cm −3 . The electrochemical impedance spectroscopy reveals the predominance of the bulk and grains boundaries contributions with a constant phase element and a multi-relaxation type nature. As application, the hydrogen evolution upon visible light is demonstrated on the hetero-junction LaCoO 3 /SnO 2 . The best performance occurs at pH ∼ 12.8 with an evolution rate of 0.25 cm 3 min −1 (mg LaCoO 3 ) −1 and a quantum yield of 0.11%. The improved activity is attributed to the wide depletion width of ∼10 nm and the potential of the conduction band of LaCoO 3 (−1.34 V SCE ), more negative than that of SnO 2 , the latter acts as electrons bridge for the interfacial water reduction. The relevance of 3d orbital of the performance of semi conducting photoelectrode is discussed

  19. Bayesian inference of chemical kinetic models from proposed reactions

    KAUST Repository

    Galagali, Nikhil; Marzouk, Youssef M.

    2015-01-01

    © 2014 Elsevier Ltd. Bayesian inference provides a natural framework for combining experimental data with prior knowledge to develop chemical kinetic models and quantify the associated uncertainties, not only in parameter values but also in model

  20. 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.

  1. 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)

  2. 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.

  3. The universal relation of galactic chemical evolution: the origin of the mass-metallicity relation

    International Nuclear Information System (INIS)

    Zahid, H. Jabran; Dima, Gabriel I.; Kudritzki, Rolf-Peter; Kewley, Lisa J.; Geller, Margaret J.; Hwang, Ho Seong; Silverman, John D.; Kashino, Daichi

    2014-01-01

    We examine the mass-metallicity relation for z ≲ 1.6. The mass-metallicity relation follows a steep slope with a turnover, or 'knee', at stellar masses around 10 10 M ☉ . At stellar masses higher than the characteristic turnover mass, the mass-metallicity relation flattens as metallicities begin to saturate. We show that the redshift evolution of the mass-metallicity relation depends only on the evolution of the characteristic turnover mass. The relationship between metallicity and the stellar mass normalized to the characteristic turnover mass is independent of redshift. We find that the redshift-independent slope of the mass-metallicity relation is set by the slope of the relationship between gas mass and stellar mass. The turnover in the mass-metallicity relation occurs when the gas-phase oxygen abundance is high enough that the amount of oxygen locked up in low-mass stars is an appreciable fraction of the amount of oxygen produced by massive stars. The characteristic turnover mass is the stellar mass, where the stellar-to-gas mass ratio is unity. Numerical modeling suggests that the relationship between metallicity and the stellar-to-gas mass ratio is a redshift-independent, universal relationship followed by all galaxies as they evolve. The mass-metallicity relation originates from this more fundamental universal relationship between metallicity and the stellar-to-gas mass ratio. We test the validity of this universal metallicity relation in local galaxies where stellar mass, metallicity, and gas mass measurements are available. The data are consistent with a universal metallicity relation. We derive an equation for estimating the hydrogen gas mass from measurements of stellar mass and metallicity valid for z ≲ 1.6 and predict the cosmological evolution of galactic gas masses.

  4. 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

  5. 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...

  6. Long range anti-ferromagnetic spin model for prebiotic evolution

    International Nuclear Information System (INIS)

    Nokura, Kazuo

    2003-01-01

    I propose and discuss a fitness function for one-dimensional binary monomer sequences of macromolecules for prebiotic evolution. The fitness function is defined by the free energy of polymers in the high temperature random coil phase. With repulsive interactions among the same kind of monomers, the free energy in the high temperature limit becomes the energy function of the one-dimensional long range anti-ferromagnetic spin model, which is shown to have a dynamical phase transition and glassy states

  7. Nonlinear evolution inclusions arising from phase change models

    Czech Academy of Sciences Publication Activity Database

    Colli, P.; Krejčí, Pavel; Rocca, E.; Sprekels, J.

    2007-01-01

    Roč. 57, č. 4 (2007), s. 1067-1098 ISSN 0011-4642 R&D Projects: GA ČR GA201/02/1058 Institutional research plan: CEZ:AV0Z10190503 Keywords : nonlinear and nonlocal evolution equations * Cahn-Hilliard type dynamics * phase transitions models Subject RIV: BA - General Mathematics Impact factor: 0.155, year: 2007 http://www.dml.cz/bitstream/handle/10338.dmlcz/128228/CzechMathJ_57-2007-4_2.pdf

  8. 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.)

  9. Tidal interaction, star formation and chemical evolution in blue compact dwarf galaxy Mrk 22

    Science.gov (United States)

    Paswan, A.; Omar, A.; Jaiswal, S.

    2018-02-01

    The optical spectroscopic and radio interferometric H I 21 cm-line observations of the blue compact dwarf galaxy Mrk 22 are presented. The Wolf-Rayet (WR) emission-line features corresponding to high ionization lines of He II λ4686 and C IV λ5808 from young massive stars are detected. The ages of two prominent star-forming regions in the galaxy are estimated as ∼10 and ∼ 4 Myr. The galaxy has non-thermal radio deficiency, which also indicates a young starburst and lack of supernovae events from the current star formation activities, consistent with the detection of WR emission-line features. A significant N/O enrichment is seen in the fainter star-forming region. The gas-phase metallicities [12 + log(O/H)] for the bright and faint regions are estimated as 7.98±0.07 and 7.46±0.09, respectively. The galaxy has a large diffuse H I envelop. The H I images reveal disturbed gas kinematics and H I clouds outside the optical extent of the galaxy, indicating recent tidal interaction or merger in the system. The results strongly indicate that Mrk 22 is undergoing a chemical and morphological evolution due to ongoing star formation, most likely triggered by a merger.

  10. 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.

  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. Microstructure and chemical bond evolution of diamond-like carbon films machined by femtosecond laser

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Jing; Wang, Chunhui [Science and Technology on Thermostructure Composite Materials Laboratory, Northwestern Polytechnical University, Xi’an 710072 (China); Liu, Yongsheng, E-mail: yongshengliu@nwpu.edu.cn [Science and Technology on Thermostructure Composite Materials Laboratory, Northwestern Polytechnical University, Xi’an 710072 (China); Cheng, Laifei [Science and Technology on Thermostructure Composite Materials Laboratory, Northwestern Polytechnical University, Xi’an 710072 (China); Li, Weinan [State Key Laboratory of Transient Optics and Photonics, Xi’an Institute of Optics and Precision Mechanics, Chinese Academy of Sciences, Xi’an 10068 (China); Zhang, Qing [Science and Technology on Thermostructure Composite Materials Laboratory, Northwestern Polytechnical University, Xi’an 710072 (China); Yang, Xiaojun [State Key Laboratory of Transient Optics and Photonics, Xi’an Institute of Optics and Precision Mechanics, Chinese Academy of Sciences, Xi’an 10068 (China)

    2015-06-15

    Highlights: • The machining depth was essentially proportional to the laser power. • The well patterned microgrooves and ripple structures with nanoparticles were formed distinctly in the channels. And the number of nanoparticles increased with the processing power as well. • It revealed a conversion from amorphous carbon to nanocrystalline graphite after laser treated with increasing laser power. • It showed that a great decrease of sp{sup 3}/sp{sup 2} after laser treatment. - Abstract: Femtosecond laser is of great interest for machining high melting point and hardness materials such as diamond-like carbon, SiC ceramic, et al. In present work, the microstructural and chemical bond evolution of diamond-like carbon films were investigated using electron microscopy and spectroscopy techniques after machined by diverse femtosecond laser power in air. The results showed the machining depth was essentially proportional to the laser power. The well patterned microgrooves and ripple structures with nanoparticles were formed distinctly in the channels. Considering the D and G Raman band parameters on the laser irradiation, it revealed a conversion from amorphous carbon to nanocrystalline graphite after laser treated with increasing laser power. X-ray photoelectron spectroscopy analysis showed a great decrease of sp{sup 3}/sp{sup 2} after laser treatment.

  13. Morphological Evolution of a-GaN on r-Sapphire by Metalorganic Chemical Vapor Deposition

    International Nuclear Information System (INIS)

    Sang Ling; Liu Jian-Ming; Xu Xiao-Qing; Wang Jun; Zhao Gui-Juan; Liu Chang-Bo; Gu Cheng-Yan; Liu Gui-Peng; Wei Hong-Yuan; Liu Xiang-Lin; Yang Shao-Yan; Zhu Qin-Sheng; Wang Zhan-Guo

    2012-01-01

    The morphological evolution of a-GaN deposited by metalorganic chemical vapor deposition (MOCVD) on r-sapphire is studied. The influences of V/III ratio and growth temperature on surface morphology are investigated. V-pits and stripes are observed on the surface of a-GaN grown at 1050°C and 1100°C, respectively. The overall orientation and geometry of V-pits are uniform and independent on the V/III molar ratio in the samples grown at 1050°C, while in the samples grown at 1100°C, the areas of stripes decrease with the adding of V/III ratio. We deduce the origin of V-pits and stripes by annealing the buffer layers at different temperatures. Because of the existence of inclined (101-bar1) facets, V-pits are formed at 1050°C. The (101-bar1) plane is an N terminated surface, which is metastable at higher temperature, so stripes instead of V-pits are observed at 1100°C. Raman spectra suggest that the growth temperature of the first layer in the two-step process greatly affects the strain of the films. Hence, to improve the growth temperature of the first layer in the two-step method may be an effective way to obtain high quality a-GaN film on r-sapphire. (condensed matter: structure, mechanical and thermal properties)

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. Radiative Properties, Dynamics, and Chemical Evolution of the Smoke from the 1991 Kuwait Oil Fires.

    Science.gov (United States)

    Herring, John Allan

    The oil fields in Kuwait were the scene of a massive conflagration during much of 1991 that was started by Iraqi forces during the Gulf War. At this time, approximately 4 to 5 million barrels of oil were burning each day. The climatic impacts of the fires were limited by the fact that the smoke was generally confined to the lower 6 km of the atmosphere, where its removal by precipitation processes limited its lifetime. The optical properties of the smoke were such that it was an efficient absorber of solar radiation, with a single-scattering albedo of {~ }0.6. This led to rapid warming of the plume during the daytime. Instantaneous heating rates were calculated to be up to {~}90 K day ^{-1}. Because of the vertical distribution of the heating in the plume, the upper part of the plume became unstable and a turbulent mixed-layer developed. Conversely, the lower part of the plume became stably stratified due to the heating. This led to a general decoupling of the lower boundary layer, preventing the heating experienced by the plume from reaching the ground. The general warming of the plume led to mesoscale vertical transport of the plume as a whole. This mode of vertical transport was limited because of the large horizontal extent of the region of buoyant smoke. The mesoscale vertical transport occurred at roughly the same rate as the upward mixing of smoke due to smaller-scale turbulent motions. This vertical transport, however, did not occur rapidly enough to loft the smoke into the upper troposphere before it was dispersed by wind shear and the mixing caused by solar heating of the smoke. The chemical evolution of the plume was generally somewhat slow, due to the lack of ultraviolet radiation to initiate photochemistry within the smoke plume and to the generally low concentrations of nitrogen oxides, which act as catalysts for photochemical chain reactions. Heterogeneous chemical reactions between gases and black carbon particles produced by the fires were also not

  19. 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

  20. 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

  1. 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.

  2. A Nonstationary Markov Model Detects Directional Evolution in Hymenopteran Morphology.

    Science.gov (United States)

    Klopfstein, Seraina; Vilhelmsen, Lars; Ronquist, Fredrik

    2015-11-01

    Directional evolution has played an important role in shaping the morphological, ecological, and molecular diversity of life. However, standard substitution models assume stationarity of the evolutionary process over the time scale examined, thus impeding the study of directionality. Here we explore a simple, nonstationary model of evolution for discrete data, which assumes that the state frequencies at the root differ from the equilibrium frequencies of the homogeneous evolutionary process along the rest of the tree (i.e., the process is nonstationary, nonreversible, but homogeneous). Within this framework, we develop a Bayesian approach for testing directional versus stationary evolution using a reversible-jump algorithm. Simulations show that when only data from extant taxa are available, the success in inferring directionality is strongly dependent on the evolutionary rate, the shape of the tree, the relative branch lengths, and the number of taxa. Given suitable evolutionary rates (0.1-0.5 expected substitutions between root and tips), accounting for directionality improves tree inference and often allows correct rooting of the tree without the use of an outgroup. As an empirical test, we apply our method to study directional evolution in hymenopteran morphology. We focus on three character systems: wing veins, muscles, and sclerites. We find strong support for a trend toward loss of wing veins and muscles, while stationarity cannot be ruled out for sclerites. Adding fossil and time information in a total-evidence dating approach, we show that accounting for directionality results in more precise estimates not only of the ancestral state at the root of the tree, but also of the divergence times. Our model relaxes the assumption of stationarity and reversibility by adding a minimum of additional parameters, and is thus well suited to studying the nature of the evolutionary process in data sets of limited size, such as morphology and ecology. © The Author

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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

  9. Parameter Estimates in Differential Equation Models for Chemical Kinetics

    Science.gov (United States)

    Winkel, Brian

    2011-01-01

    We discuss the need for devoting time in differential equations courses to modelling and the completion of the modelling process with efforts to estimate the parameters in the models using data. We estimate the parameters present in several differential equation models of chemical reactions of order n, where n = 0, 1, 2, and apply more general…

  10. 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…

  11. Chemical Kinetic Modeling of 2-Methylhexane Combustion

    KAUST Repository

    Mohamed, Samah Y.; Sarathy, Mani

    2015-01-01

    necessity, as new experiments and advanced theories show inaccuracy in certain portions of the models. This study focuses on updating thermodynamic data and kinetic model for a gasoline surrogate fuel, 2-methylhexane, with recently published group values

  12. A grand model for chemical product design

    DEFF Research Database (Denmark)

    Fung, Ka Y.; Ng, Ka M.; Zhang, Lei

    2016-01-01

    , a pricing model, an economic model as well as factors such as company strategy, government policies and regulations. This article introduces the model and highlights selected aspects of the model with two case studies. One is a die attach adhesive that illustrates how pricing affects profitability, and how...... product composition changes with market conditions. Another is a hand lotion that illustrates how product quality affects the profit.(C) 2016 Elsevier Ltd. All rights reserved....

  13. New trajectory-driven aerosol and chemical process model Chemical and Aerosol Lagrangian Model (CALM

    Directory of Open Access Journals (Sweden)

    P. Tunved

    2010-11-01

    Full Text Available A new Chemical and Aerosol Lagrangian Model (CALM has been developed and tested. The model incorporates all central aerosol dynamical processes, from nucleation, condensation, coagulation and deposition to cloud formation and in-cloud processing. The model is tested and evaluated against observations performed at the SMEAR II station located at Hyytiälä (61° 51' N, 24° 17' E over a time period of two years, 2000–2001. The model shows good agreement with measurements throughout most of the year, but fails in reproducing the aerosol properties during the winter season, resulting in poor agreement between model and measurements especially during December–January. Nevertheless, through the rest of the year both trends and magnitude of modal concentrations show good agreement with observation, as do the monthly average size distribution properties. The model is also shown to capture individual nucleation events to a certain degree. This indicates that nucleation largely is controlled by the availability of nucleating material (as prescribed by the [H2SO4], availability of condensing material (in this model 15% of primary reactions of monoterpenes (MT are assumed to produce low volatile species and the properties of the size distribution (more specifically, the condensation sink. This is further demonstrated by the fact that the model captures the annual trend in nuclei mode concentration. The model is also used, alongside sensitivity tests, to examine which processes dominate the aerosol size distribution physical properties. It is shown, in agreement with previous studies, that nucleation governs the number concentration during transport from clean areas. It is also shown that primary number emissions almost exclusively govern the CN concentration when air from Central Europe is advected north over Scandinavia. We also show that biogenic emissions have a large influence on the amount of potential CCN observed

  14. 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.

  15. 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.

  16. 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

  17. 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.

  18. Groundwater recharge and chemical evolution in the southern High Plains of Texas, USA

    Science.gov (United States)

    Fryar, Alan; Mullican, William; Macko, Stephen

    2001-11-01

    The unconfined High Plains (Ogallala) aquifer is the largest aquifer in the USA and the primary water supply for the semiarid southern High Plains of Texas and New Mexico. Analyses of water and soils northeast of Amarillo, Texas, together with data from other regional studies, indicate that processes during recharge control the composition of unconfined groundwater in the northern half of the southern High Plains. Solute and isotopic data are consistent with a sequence of episodic precipitation, concentration of solutes in upland soils by evapotranspiration, runoff, and infiltration beneath playas and ditches (modified locally by return flow of wastewater and irrigation tailwater). Plausible reactions during recharge include oxidation of organic matter, dissolution and exsolution of CO2, dissolution of CaCO3, silicate weathering, and cation exchange. Si and 14C data suggest leakage from perched aquifers to the High Plains aquifer. Plausible mass-balance models for the High Plains aquifer include scenarios of flow with leakage but not reactions, flow with reactions but not leakage, and flow with neither reactions nor leakage. Mechanisms of recharge and chemical evolution delineated in this study agree with those noted for other aquifers in the south-central and southwestern USA. Résumé. L'aquifère libre des Hautes Plaines (Ogallala) est le plus vaste aquifère des états-Unis et la ressource de base pour l'eau potable de la région semi-aride du sud des Hautes Plaines du Texas et du Nouveau-Mexique. Des analyses de l'eau et des sols prélevés au nord-est d'Amarillo (Texas), associées à des données provenant d'autres études dans cette région, indiquent que des processus intervenant au cours de l'infiltration contrôlent la composition de l'eau de la nappe libre dans la moitié septentrionale du sud des Hautes Plaines. Les données chimiques et isotopiques sont compatibles avec une séquence de précipitation épisodique, avec la reconcentration en solut

  19. Detailed Chemical Kinetic Modeling of Hydrazine Decomposition

    Science.gov (United States)

    Meagher, Nancy E.; Bates, Kami R.

    2000-01-01

    The purpose of this research project is to develop and validate a detailed chemical kinetic mechanism for gas-phase hydrazine decomposition. Hydrazine is used extensively in aerospace propulsion, and although liquid hydrazine is not considered detonable, many fuel handling systems create multiphase mixtures of fuels and fuel vapors during their operation. Therefore, a thorough knowledge of the decomposition chemistry of hydrazine under a variety of conditions can be of value in assessing potential operational hazards in hydrazine fuel systems. To gain such knowledge, a reasonable starting point is the development and validation of a detailed chemical kinetic mechanism for gas-phase hydrazine decomposition. A reasonably complete mechanism was published in 1996, however, many of the elementary steps included had outdated rate expressions and a thorough investigation of the behavior of the mechanism under a variety of conditions was not presented. The current work has included substantial revision of the previously published mechanism, along with a more extensive examination of the decomposition behavior of hydrazine. An attempt to validate the mechanism against the limited experimental data available has been made and was moderately successful. Further computational and experimental research into the chemistry of this fuel needs to be completed.

  20. 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

  1. A SPECTROSCOPIC STUDY OF BLUE SUPERGIANT STARS IN THE SCULPTOR GALAXY NGC 55: CHEMICAL EVOLUTION AND DISTANCE

    Energy Technology Data Exchange (ETDEWEB)

    Kudritzki, R. P.; Ho, I.-T.; Bresolin, F. [Institute for Astronomy, University of Hawaii, 2680 Woodlawn Drive, Honolulu, HI 96822 (United States); Castro, N. [Department of Astronomy, University of Michigan, 1085 S. University Avenue, Ann Arbor, MI 48109 (United States); Urbaneja, M. A.; Przybilla, N. [Institut für Astro- und Teilchenphysik, Universität Innsbruck, Technikerstr. 25/8, A-6020 Innsbruck (Austria); Gieren, W.; Pietrzyński, G. [Departamento de Astronomía, Universidad de Concepción, Casilla 160-C, Concepción (Chile)

    2016-10-01

    Low-resolution (4.5–5 Å) spectra of 58 blue supergiant stars distributed over the disk of the Magellanic spiral galaxy NGC 55 in the Sculptor group are analyzed by means of non-LTE techniques to determine stellar temperatures, gravities, and metallicities (from iron peak and α -elements). A metallicity gradient of −0.22 ± 0.06 dex/ R {sub 25} is detected. The central metallicity on a logarithmic scale relative to the Sun is [ Z ] = −0.37 ± 0.03. A chemical evolution model using the observed distribution of column densities of the stellar and interstellar medium gas mass reproduces the observed metallicity distribution well and reveals a recent history of strong galactic mass accretion and wind outflows with accretion and mass-loss rates of the order of the star formation rate. There is an indication of spatial inhomogeneity in metallicity. In addition, the relatively high central metallicity of the disk confirms that two extraplanar metal-poor H ii regions detected in previous work 1.13 to 2.22 kpc above the galactic plane are ionized by massive stars formed in situ outside the disk. For a subsample of supergiants, for which Hubble Space Telescope photometry is available, the flux-weighted gravity–luminosity relationship is used to determine a distance modulus of 26.85 ± 0.10 mag.

  2. CHEMICAL EVOLUTION IN HIGH-MASS STAR-FORMING REGIONS: RESULTS FROM THE MALT90 SURVEY

    Energy Technology Data Exchange (ETDEWEB)

    Hoq, Sadia; Jackson, James M.; Foster, Jonathan B.; Sanhueza, Patricio; Claysmith, Christopher [Institute for Astrophysical Research, Boston University, Boston, MA 02215 (United States); Guzmán, Andrés [Harvard-Smithsonian Center for Astrophysics, Cambridge, MA 02138 (United States); Whitaker, J. Scott [Physics Department, Boston University, Boston, MA 02215 (United States); Rathborne, Jill M. [Australia Telescope National Facility, CSIRO Astronomy and Space Science, Epping, NSW (Australia); Vasyunina, Tatiana; Vasyunin, Anton, E-mail: shoq@bu.edu, E-mail: jackson@bu.edu, E-mail: patricio@bu.edu, E-mail: claysmit@bu.edu, E-mail: jonathan.b.foster@yale.edu, E-mail: aguzmanf@cfa.harvard.edu, E-mail: scott@bu.edu, E-mail: rathborne@csiro.au, E-mail: tv3h@virginia.edu, E-mail: aiv3f@virginia.edu [Department of Chemistry, University of Virginia, Charlottesville, VA 22904 (United States)

    2013-11-10

    The chemical changes of high-mass star-forming regions provide a potential method for classifying their evolutionary stages and, ultimately, ages. In this study, we search for correlations between molecular abundances and the evolutionary stages of dense molecular clumps associated with high-mass star formation. We use the molecular line maps from Year 1 of the Millimetre Astronomy Legacy Team 90 GHz (MALT90) Survey. The survey mapped several hundred individual star-forming clumps chosen from the ATLASGAL survey to span the complete range of evolution, from prestellar to protostellar to H II regions. The evolutionary stage of each clump is classified using the Spitzer GLIMPSE/MIPSGAL mid-IR surveys. Where possible, we determine the dust temperatures and H{sub 2} column densities for each clump from Herschel/Hi-GAL continuum data. From MALT90 data, we measure the integrated intensities of the N{sub 2}H{sup +}, HCO{sup +}, HCN and HNC (1-0) lines, and derive the column densities and abundances of N{sub 2}H{sup +} and HCO{sup +}. The Herschel dust temperatures increase as a function of the IR-based Spitzer evolutionary classification scheme, with the youngest clumps being the coldest, which gives confidence that this classification method provides a reliable way to assign evolutionary stages to clumps. Both N{sub 2}H{sup +} and HCO{sup +} abundances increase as a function of evolutionary stage, whereas the N{sub 2}H{sup +} (1-0) to HCO{sup +} (1-0) integrated intensity ratios show no discernable trend. The HCN (1-0) to HNC(1-0) integrated intensity ratios show marginal evidence of an increase as the clumps evolve.

  3. The structural evolution and diffusion during the chemical transformation from cobalt to cobalt phosphide nanoparticles

    KAUST Repository

    Ha, Don-Hyung

    2011-01-01

    We report the structural evolution and the diffusion processes which occur during the phase transformation of nanoparticles (NPs), ε-Co to Co 2P to CoP, from a reaction with tri-n-octylphosphine (TOP). Extended X-ray absorption fine structure (EXAFS) investigations were used to elucidate the changes in the local structure of cobalt atoms which occur as the chemical transformation progresses. The lack of long-range order, spread in interatomic distances, and overall increase in mean-square disorder compared with bulk structure reveal the decrease in the NP\\'s structural order compared with bulk structure, which contributes to their deviation from bulk-like behavior. Results from EXAFS show both the Co2P and CoP phases contain excess Co. Results from EXAFS, transmission electron microscopy, X-ray diffraction, and density functional theory calculations reveal that the inward diffusion of phosphorus is more favorable at the beginning of the transformation from ε-Co to Co2P by forming an amorphous Co-P shell, while retaining a crystalline cobalt core. When the major phase of the sample turns to Co 2P, the diffusion processes reverse and cobalt atom out-diffusion is favored, leaving a hollow void, characteristic of the nanoscale Kirkendall effect. For the transformation from Co2P to CoP theory predicts an outward diffusion of cobalt while the anion lattice remains intact. In real samples, however, the Co-rich nanoparticles continue Kirkendall hollowing. Knowledge about the transformation method and structural properties provides a means to tailor the synthesis and composition of the NPs to facilitate their use in applications. © 2011 The Royal Society of Chemistry.

  4. Electrodeposition of Nickel Nanoparticles for the Alkaline Hydrogen Evolution Reaction: Correlating Electrocatalytic Behavior and Chemical Composition.

    Science.gov (United States)

    Tao, Shasha; Yang, Florent; Schuch, Jona; Jaegermann, Wolfram; Kaiser, Bernhard

    2018-03-09

    Ni nanoparticles (NPs) consisting of Ni, NiO, and Ni(OH) 2 were formed on Ti substrates by electrodeposition as electrocatalysts for the hydrogen evolution reaction (HER) in alkaline solution. Additionally, the deposition parameters including the potential range and the scan rate were varied, and the resulting NPs were investigated by scanning electron microscopy and X-ray photoelectron spectroscopy. The chemical composition of the NPs changed upon using different conditions, and it was found that the catalytic activity increased with an increase in the amount of NiO. From these data, optimized NPs were synthesized; the best sample showed an onset potential of approximately 0 V and an overpotential of 197 mV at a cathodic current density of 10 mA cm -2 as well as a small Tafel slope of 88 mV dec -1 in 1 m KOH, values that are comparable to those of Pt foil. These NPs consist of approximately 25 % Ni and Ni(OH) 2 each, as well as approximately 50 % NiO. This implies that to obtain a successful HER electrocatalyst, active sites with differing compositions have to be close to each other to promote the different reaction steps. Long-time measurements (30 h) showed almost complete transformation of the highly active catalyst compound consisting of Ni 0 , NiO, and Ni(OH) 2 into the less active Ni(OH) 2 phase. Nevertheless, the here-employed electrodeposition of nonprecious metal/metal-oxide combination compounds represents a promising alternative to Pt-based electrocatalysts for water reduction to hydrogen. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Role of manganese oxides in peptide synthesis: implication in chemical evolution

    Science.gov (United States)

    Bhushan, Brij; Nayak, Arunima; Kamaluddin

    2017-10-01

    During the course of chemical evolution the role of metal oxides may have been very significant in catalysing the polymerization of biomonomers. The peptide bond formation of alanine (ala) and glycine (gly) in the presence of various oxides of manganese were performed for a period of 35 days at three different temperatures 50, 90 and 120°C without applying drying/wetting cycling. The reaction was monitored every week. The products formed were characterized by high-performance liquid chromatography and electrospray ionization-mass spectrometry techniques. Trace amount of oligomers was observed at 50°C. Maximum yield of peptides was found after 35 days at 90°C. It is important to note that very high temperatures of 120°C favoured the formation of diketopiperazine derivatives. Different types of manganese oxides [manganosite (MnO), bixbyite (Mn2O3), hausmannite (Mn3O4) and pyrolusite (MnO2)] were used as catalyst. The MnO catalysed glycine to cyclic (Gly)2, (Gly)2 and (Gly)3, and alanine, to cyclic (Ala)2 and (Ala)2. Mn3O4 also produced the same products but in lesser yield, while Mn2O3 and MnO2 produced cyclic anhydride of glycine and alanine with a trace amount of dimers and trimmers. Manganese of lower oxidation state is much more efficient in propagating the reaction than higher oxidation states. The possible mechanism of these reactions and the relevance of the results for the prebiotic chemistry are discussed.

  6. Evolution of chemical-physical parameters and rheological characteristics of Sarda and Maltese goat dry hams

    Directory of Open Access Journals (Sweden)

    Rina Mazzette

    2012-10-01

    Full Text Available In Sardinia, goat farming is a very important resource. Sarda and Maltese breed are reared mainly for milk production and for suckling kids meat, while meat from adult goats is undervalued. The use of adult goat meat to obtain ripened ham will contribute to safeguard the Sardinian goat supply chain. The aim of the present study was to characterize Sarda and Maltese goat dry ham in order to evaluate the quality of autochthonous goat breed meat. Chemical-physical characteristics were determined dur-ing the production stages, while the rheological and colour parameters and the composition of the goat ham were determined at the end of ripening. The pH evolution during processing were similar to other cured meat products, e.g. sheep hams, even though the values were high, especially in the products from Sarda breed. The aw value regularly decreased during processing. Colour parameters (L*, a*, b* in the hams from Maltese goat breed were significantly (P<0.05 higher than in those from Sarda. The Sarda goat ham showed a significantly lower percentage of moisture (42% vs 52%, an higher protein content (44.35% vs 34.19%, while no differences were pointed out in the total fat content. Among the ham rheological properties, hardness parameters showed higher levels (13850.22±7589.92 vs 11073.99±6481.31, respectively in Sarda and Maltese hams in comparison to similar products from pork and sheep, while adhesiveness value was lower. The results show that the quality parameters of goat ripened hams are affected mainly by the charac-teristics of the goat meat, in relation on the breed and the breeding system, and, less, by the traditional technology.

  7. Property Model-Based Chemcal Substitution and Chemical Formulation Design

    DEFF Research Database (Denmark)

    Jhamb, Spardha Virendra; Liang, Xiaodong; Hukkerikar, Amol Shivajirao

    Chemical-based products including structured product formulations and single molecule products have proven to be a boon to mankind and have been a significant part of our economies. Our life and the changes around us cannot be imagined without the presence or involvement of chemicals. But like...... with environmentally benign chemicals. Additionally, the decisions taken during chemical product design also have an impact on the process and product performance and are influenced by company strategy, availability of market and government policies [2]. Hence, undoubtedly there is a need to develop a systematic...... [3] will also be highlighted. A set of new group contribution-based models for a number of useful properties of amino acids will be presented. Through examples on substitution of chemicals from chemical-based products from various sectors namely cosmetics and personal care, pharmaceutical and food...

  8. 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.

  9. Prediction of Chemical Function: Model Development and Application

    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 (...

  10. Importance of predictor variables for models of chemical function

    Data.gov (United States)

    U.S. Environmental Protection Agency — Importance of random forest predictors for all classification models of chemical function. This dataset is associated with the following publication: Isaacs , K., M....

  11. 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

  12. 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.

  13. 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...

  14. NONLINEAR MODEL PREDICTIVE CONTROL OF CHEMICAL PROCESSES

    Directory of Open Access Journals (Sweden)

    SILVA R. G.

    1999-01-01

    Full Text Available A new algorithm for model predictive control is presented. The algorithm utilizes a simultaneous solution and optimization strategy to solve the model's differential equations. The equations are discretized by equidistant collocation, and along with the algebraic model equations are included as constraints in a nonlinear programming (NLP problem. This algorithm is compared with the algorithm that uses orthogonal collocation on finite elements. The equidistant collocation algorithm results in simpler equations, providing a decrease in computation time for the control moves. Simulation results are presented and show a satisfactory performance of this algorithm.

  15. Thermodynamically consistent model calibration in chemical kinetics

    Directory of Open Access Journals (Sweden)

    Goutsias John

    2011-05-01

    Full Text Available Abstract Background The dynamics of biochemical reaction systems are constrained by the fundamental laws of thermodynamics, which impose well-defined relationships among the reaction rate constants characterizing these systems. Constructing biochemical reaction systems from experimental observations often leads to parameter values that do not satisfy the necessary thermodynamic constraints. This can result in models that are not physically realizable and may lead to inaccurate, or even erroneous, descriptions of cellular function. Results We introduce a thermodynamically consistent model calibration (TCMC method that can be effectively used to provide thermodynamically feasible values for the parameters of an open biochemical reaction system. The proposed method formulates the model calibration problem as a constrained optimization problem that takes thermodynamic constraints (and, if desired, additional non-thermodynamic constraints into account. By calculating thermodynamically feasible values for the kinetic parameters of a well-known model of the EGF/ERK signaling cascade, we demonstrate the qualitative and quantitative significance of imposing thermodynamic constraints on these parameters and the effectiveness of our method for accomplishing this important task. MATLAB software, using the Systems Biology Toolbox 2.1, can be accessed from http://www.cis.jhu.edu/~goutsias/CSS lab/software.html. An SBML file containing the thermodynamically feasible EGF/ERK signaling cascade model can be found in the BioModels database. Conclusions TCMC is a simple and flexible method for obtaining physically plausible values for the kinetic parameters of open biochemical reaction systems. It can be effectively used to recalculate a thermodynamically consistent set of parameter values for existing thermodynamically infeasible biochemical reaction models of cellular function as well as to estimate thermodynamically feasible values for the parameters of new

  16. 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).

  17. 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)

  18. 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)

  19. A finite element model for the quench front evolution problem

    International Nuclear Information System (INIS)

    Folescu, J.; Galeao, A.C.N.R.; Carmo, E.G.D. do.

    1985-01-01

    A model for the rewetting problem associated with the loss of coolant accident in a PWR reactor is proposed. A variational formulation for the time-dependent heat conduction problem on fuel rod cladding is used, and appropriate boundary conditions are assumed in order to simulate the thermal interaction between the fuel rod cladding and the fluid. A numerical procedure which uses the finite element method for the spatial discretization and a Crank-Nicolson-like method for the step-by-step integration is developed. Some numerical results are presented showing the quench front evolution and its stationary profile. (Author) [pt

  20. Generative Models in Deep Learning: Constraints for Galaxy Evolution

    Science.gov (United States)

    Turp, Maximilian Dennis; Schawinski, Kevin; Zhang, Ce; Weigel, Anna K.

    2018-01-01

    New techniques are essential to make advances in the field of galaxy evolution. Recent developments in the field of artificial intelligence and machine learning have proven that these tools can be applied to problems far more complex than simple image recognition. We use these purely data driven approaches to investigate the process of star formation quenching. We show that Variational Autoencoders provide a powerful method to forward model the process of galaxy quenching. Our results imply that simple changes in specific star formation rate and bulge to disk ratio cannot fully describe the properties of the quenched population.

  1. 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.

  2. Modeling multiscale evolution of numerous voids in shocked brittle material.

    Science.gov (United States)

    Yu, Yin; Wang, Wenqiang; He, Hongliang; Lu, Tiecheng

    2014-04-01

    The influence of the evolution of numerous voids on macroscopic properties of materials is a multiscale problem that challenges computational research. A shock-wave compression model for brittle material, which can obtain both microscopic evolution and macroscopic shock properties, was developed using discrete element methods (lattice model). Using a model interaction-parameter-mapping procedure, qualitative features, as well as trends in the calculated shock-wave profiles, are shown to agree with experimental results. The shock wave splits into an elastic wave and a deformation wave in porous brittle materials, indicating significant shock plasticity. Void collapses in the deformation wave were the natural reason for volume shrinkage and deformation. However, media slippage and rotation deformations indicated by complex vortex patterns composed of relative velocity vectors were also confirmed as an important source of shock plasticity. With increasing pressure, the contribution from slippage deformation to the final plastic strain increased. Porosity was found to determine the amplitude of the elastic wave; porosity and shock stress together determine propagation speed of the deformation wave, as well as stress and strain on the final equilibrium state. Thus, shock behaviors of porous brittle material can be systematically designed for specific applications.

  3. Evolution of mechanical properties of silicate glasses: Impact of the chemical composition and effects of irradiation

    International Nuclear Information System (INIS)

    Barlet, Marina

    2014-01-01

    This thesis examines: (1) how the chemical composition changes the hardness, toughness, and stress corrosion cracking behavior in model pristine and (2) how external irradiation impact these properties. It is to be incorporated in the context of the storage of nuclear waste in borosilicate glass matrix, the structural integrity of which should be assessed. Eight simplified borosilicate glasses made of 3 oxides with modulated proportions (SiO 2 -B 2 O 3 -Na 2 O (SBN) have been selected and their hardness, toughness, and stress corrosion cracking behavior have been characterized prior and after irradiation. The comparative study of the non-irradiated SBN glasses provides the role played by the chemical composition. The sodium content is found to be the key parameter: As it increases, the glass plasticity increases, leading to changes in the mechanical response to strain. Hardness (Hv) and toughness (Kc) decrease since the flow under indenter increases. The analysis of the stress corrosion behavior evidences a clear shift of the SCC curves linked also to the glass plasticity. Four of the 8 simplified SBN glass systems highlight the influence of electron, light and heavy ions irradiations on the mechanical properties. Once again, the sodium content is a key parameter. It is found to inhibit the glass modification: Glasses with high sodium content are more stable. Ions irradiations highlight the predominant role of nuclear interaction in changing the glass properties. Finally, electronic interaction induced by helium and electron irradiation does not lead to the same structural/mechanical glasses variations. (author) [fr

  4. The chemical and biological evolution of mature fine tailings in oil sands end-pit lakes

    International Nuclear Information System (INIS)

    Chen, M.; Weisener, C.; Ciborowski, J.

    2010-01-01

    This presentation described an innovative bench-scale technique to characterize oil sand tailings and their impact on sediment oxygen demand (SOD) for future end-pit lake model behaviour. SOD is a dominant contributor to oxygen depletion in wetlands. The function and sustainability of a wetland ecosystem depends on the biochemical processes occurring at the sediment-water interface. The biochemical reactions associated with natural sediment can change with the addition of oil sands processed material (OSPM), which can affect SOD and ecosystem viability. It is important to establishing the biotic and abiotic controls of SOD. In order to evaluate the effectiveness of current wetland reclamation designs, it is important to establish the biotic and abiotic controls of SOD. The REDOX chemistry of fresh tailings sediment (MFT) was measured in this laboratory microcosm to determine the chemical and biological influences, and to study the role of developing microbial communities as new mature fine tailings (MFT) age. The study evaluated the changes in the main chemical, physical and biological populations of the MFT in both aerobic and anaerobic microcosms. A combination of microelectrode arrays and DNA profiling at the tailings water interface was used in the study.

  5. 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 .

  6. Chemical and physical drivers of the evolution of organic aerosols over forests

    NARCIS (Netherlands)

    Janssen, R.H.H.

    2013-01-01

    Diurnal evolution of organic aerosol over boreal and tropical forests

    The first research question of this thesis is: how do local surface forcings and large-scale meteorological forcings shape the evolution of organic aerosol over the boreal and tropical forest? This

  7. 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.

  8. Toward a comprehensive model of chemical transport in porous media

    International Nuclear Information System (INIS)

    Miller, C.W.

    1983-02-01

    A chemical transport model, CHEMTRN, that includes advection, dispersion/diffusion, complexation, sorption, precipitation or dissolution of solids, and the dissociation of water has been written. The transport, mass action and site constraint equations are written in a differential/algebraic form and solved simultaneously. The sorption process is modelled by either ion-exchange or surface complexation. The model has been used to investigate the applicability of a k/sub D/ model for simulating the transport of chemical species in groundwater systems, to simulate precipitation/dissolution of minerals, and to consider the effect of surface complexation on sorption

  9. An Evaluation of Models of Bentonite Pore Water Evolution

    Energy Technology Data Exchange (ETDEWEB)

    Savage, David; Watson, Claire; Wilson, James (Quintessa Ltd, Henley-on-Thames (United Kingdom)); Arthur, Randy (Monitor Scientific LLC, Denver, CO (United States))

    2010-01-15

    The determination of a bentonite pore water composition and understanding its evolution of with time underpins many radioactive waste disposal issues, such as buffer erosion, canister corrosion, and radionuclide solubility, sorption, and diffusion, inter alia. The usual approach to modelling clay pore fluids is based primarily around assumed chemical equilibrium between Na+, K+, Ca2+, and Mg2+ aqueous species and ion exchange sites on montmorillonite, but also includes protonation- deprotonation of clay edge surface sites, and dissolution-precipitation of the trace mineral constituents, calcite and gypsum. An essential feature of this modelling approach is that clay hydrolysis reactions (i.e. dissolution of the aluminosilicate octahedral and tetrahedral sheets of montmorillonite) are ignored. A consequence of the omission of clay hydrolysis reactions from bentonite pore fluid models is that montmorillonite is preserved indefinitely in the near-field system, even over million-year timescales. Here, we investigate the applicability of an alternative clay pore fluid model, one that incorporates clay hydrolysis reactions as an integral component and test it against well-characterised laboratory experimental data, where key geochemical parameters, Eh and pH, have been measured directly in compacted bentonite. Simulations have been conducted using a range of computer codes to test the applicability of this alternative model. Thermodynamic data for MX-80 smectite used in the calculations were estimated using two different methods. Simulations of 'end-point' pH measurements in batch bentonite-water slurry experiments showed different pH values according to the complexity of the system studied. The most complete system investigated revealed pH values were a strong function of partial pressure of carbon dioxide, with pH increasing with decreasing PCO{sub 2} (log PCO{sub 2} values ranging from -3.5 to -7.5 bars produced pH values ranging from 7.9 to 9.6). A second

  10. Property Modelling for Applications in Chemical Product and Process Design

    DEFF Research Database (Denmark)

    Gani, Rafiqul

    such as database, property model library, model parameter regression, and, property-model based product-process design will be presented. The database contains pure component and mixture data for a wide range of organic chemicals. The property models are based on the combined group contribution and atom...... is missing, the atom connectivity based model is employed to predict the missing group interaction. In this way, a wide application range of the property modeling tool is ensured. Based on the property models, targeted computer-aided techniques have been developed for design and analysis of organic chemicals......, polymers, mixtures as well as separation processes. The presentation will highlight the framework (ICAS software) for property modeling, the property models and issues such as prediction accuracy, flexibility, maintenance and updating of the database. Also, application issues related to the use of property...

  11. Evolution of porosity and diffusivity associated with chemical weathering of a basalt clast

    Energy Technology Data Exchange (ETDEWEB)

    Navarre-Sitchler, A.; Steefel, C.I.; Yang, L.; Tomutsa, L.; Brantley, S.L.

    2009-02-15

    Weathering of rocks as a result of exposure to water and the atmosphere can cause significant changes in their chemistry and porosity. In low-porosity rocks, such as basalts, changes in porosity, resulting from chemical weathering, are likely to modify the rock's effective diffusivity and permeability, affecting the rate of solute transport and thus potentially the rate of overall weathering to the extent that transport is the rate limiting step. Changes in total porosity as a result of mineral dissolution and precipitation have typically been used to calculate effective diffusion coefficients through Archie's law for reactive transport simulations of chemical weathering, but this approach fails to account for unconnected porosity that does not contribute to transport. In this study, we combine synchrotron X-ray microcomputed tomography ({mu}CT) and laboratory and numerical diffusion experiments to examine changes in both total and effective porosity and effective diffusion coefficients across a weathering interface in a weathered basalt clast from Costa Rica. The {mu}CT data indicate that below a critical value of {approx}9%, the porosity is largely unconnected in the basalt clast. The {mu}CT data were further used to construct a numerical pore network model to determine upscaled, effective diffusivities as a function of total porosity (ranging from 3 to 30%) for comparison with diffusivities determined in laboratory tracer experiments. By using effective porosity as the scaling parameter and accounting for critical porosity, a model is developed that accurately predicts continuum-scale effective diffusivities across the weathering interface of the basalt clast.

  12. 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)

  13. 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

  14. Extension of association models to complex chemicals

    DEFF Research Database (Denmark)

    Avlund, Ane Søgaard

    Summary of “Extension of association models to complex chemicals”. Ph.D. thesis by Ane Søgaard Avlund The subject of this thesis is application of SAFT type equations of state (EoS). Accurate and predictive thermodynamic models are important in many industries including the petroleum industry......; CPA and sPC-SAFT. Phase equilibrium and monomer fraction calculations with sPC-SAFT for methanol are used in the thesis to illustrate the importance of parameter estimation when using SAFT. Different parameter sets give similar pure component vapor pressure and liquid density results, whereas very...... association is presented in the thesis, and compared to the corresponding lattice theory. The theory for intramolecular association is then applied in connection with sPC-SAFT for mixtures containing glycol ethers. Calculations with sPC-SAFT (without intramolecular association) are presented for comparison...

  15. Modeling the Evolution of Beliefs Using an Attentional Focus Mechanism.

    Directory of Open Access Journals (Sweden)

    Dimitrije Marković

    2015-10-01

    Full Text Available For making decisions in everyday life we often have first to infer the set of environmental features that are relevant for the current task. Here we investigated the computational mechanisms underlying the evolution of beliefs about the relevance of environmental features in a dynamical and noisy environment. For this purpose we designed a probabilistic Wisconsin card sorting task (WCST with belief solicitation, in which subjects were presented with stimuli composed of multiple visual features. At each moment in time a particular feature was relevant for obtaining reward, and participants had to infer which feature was relevant and report their beliefs accordingly. To test the hypothesis that attentional focus modulates the belief update process, we derived and fitted several probabilistic and non-probabilistic behavioral models, which either incorporate a dynamical model of attentional focus, in the form of a hierarchical winner-take-all neuronal network, or a diffusive model, without attention-like features. We used Bayesian model selection to identify the most likely generative model of subjects' behavior and found that attention-like features in the behavioral model are essential for explaining subjects' responses. Furthermore, we demonstrate a method for integrating both connectionist and Bayesian models of decision making within a single framework that allowed us to infer hidden belief processes of human subjects.

  16. 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.

  17. Modelling of Damage Evolution in Braided Composites: Recent Developments

    Science.gov (United States)

    Wang, Chen; Roy, Anish; Silberschmidt, Vadim V.; Chen, Zhong

    2017-12-01

    Composites reinforced with woven or braided textiles exhibit high structural stability and excellent damage tolerance thanks to yarn interlacing. With their high stiffness-to-weight and strength-to-weight ratios, braided composites are attractive for aerospace and automotive components as well as sports protective equipment. In these potential applications, components are typically subjected to multi-directional static, impact and fatigue loadings. To enhance material analysis and design for such applications, understanding mechanical behaviour of braided composites and development of predictive capabilities becomes crucial. Significant progress has been made in recent years in development of new modelling techniques allowing elucidation of static and dynamic responses of braided composites. However, because of their unique interlacing geometric structure and complicated failure modes, prediction of damage initiation and its evolution in components is still a challenge. Therefore, a comprehensive literature analysis is presented in this work focused on a review of the state-of-the-art progressive damage analysis of braided composites with finite-element simulations. Recently models employed in the studies on mechanical behaviour, impact response and fatigue analyses of braided composites are presented systematically. This review highlights the importance, advantages and limitations of as-applied failure criteria and damage evolution laws for yarns and composite unit cells. In addition, this work provides a good reference for future research on FE simulations of braided composites.

  18. Model tool to describe chemical structures in XML format utilizing structural fragments and chemical ontology.

    Science.gov (United States)

    Sankar, Punnaivanam; Alain, Krief; Aghila, Gnanasekaran

    2010-05-24

    We have developed a model structure-editing tool, ChemEd, programmed in JAVA, which allows drawing chemical structures on a graphical user interface (GUI) by selecting appropriate structural fragments defined in a fragment library. The terms representing the structural fragments are organized in fragment ontology to provide a conceptual support. ChemEd describes the chemical structure in an XML document (ChemFul) with rich semantics explicitly encoding the details of the chemical bonding, the hybridization status, and the electron environment around each atom. The document can be further processed through suitable algorithms and with the support of external chemical ontologies to generate understandable reports about the functional groups present in the structure and their specific environment.

  19. 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.

  20. 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.

  1. 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.

  2. Random unitary evolution model of quantum Darwinism with pure decoherence

    Science.gov (United States)

    Balanesković, Nenad

    2015-10-01

    We study the behavior of Quantum Darwinism [W.H. Zurek, Nat. Phys. 5, 181 (2009)] within the iterative, random unitary operations qubit-model of pure decoherence [J. Novotný, G. Alber, I. Jex, New J. Phys. 13, 053052 (2011)]. We conclude that Quantum Darwinism, which describes the quantum mechanical evolution of an open system S from the point of view of its environment E, is not a generic phenomenon, but depends on the specific form of input states and on the type of S-E-interactions. Furthermore, we show that within the random unitary model the concept of Quantum Darwinism enables one to explicitly construct and specify artificial input states of environment E that allow to store information about an open system S of interest with maximal efficiency.

  3. Heavy ion collision evolution modeling with ECHO-QGP

    Science.gov (United States)

    Rolando, V.; Inghirami, G.; Beraudo, A.; Del Zanna, L.; Becattini, F.; Chandra, V.; De Pace, A.; Nardi, M.

    2014-11-01

    We present a numerical code modeling the evolution of the medium formed in relativistic heavy ion collisions, ECHO-QGP. The code solves relativistic hydrodynamics in (3 + 1)D, with dissipative terms included within the framework of Israel-Stewart theory; it can work both in Minkowskian and in Bjorken coordinates. Initial conditions are provided through an implementation of the Glauber model (both Optical and Monte Carlo), while freezeout and particle generation are based on the Cooper-Frye prescription. The code is validated against several test problems and shows remarkable stability and accuracy with the combination of a conservative (shock-capturing) approach and the high-order methods employed. In particular it beautifully agrees with the semi-analytic solution known as Gubser flow, both in the ideal and in the viscous Israel-Stewart case, up to very large times and without any ad hoc tuning of the algorithm.

  4. Evolution of quantum-like modeling in decision making processes

    Science.gov (United States)

    Khrennikova, Polina

    2012-12-01

    The application of the mathematical formalism of quantum mechanics to model behavioral patterns in social science and economics is a novel and constantly emerging field. The aim of the so called 'quantum like' models is to model the decision making processes in a macroscopic setting, capturing the particular 'context' in which the decisions are taken. Several subsequent empirical findings proved that when making a decision people tend to violate the axioms of expected utility theory and Savage's Sure Thing principle, thus violating the law of total probability. A quantum probability formula was devised to describe more accurately the decision making processes. A next step in the development of QL-modeling in decision making was the application of Schrödinger equation to describe the evolution of people's mental states. A shortcoming of Schrödinger equation is its inability to capture dynamics of an open system; the brain of the decision maker can be regarded as such, actively interacting with the external environment. Recently the master equation, by which quantum physics describes the process of decoherence as the result of interaction of the mental state with the environmental 'bath', was introduced for modeling the human decision making. The external environment and memory can be referred to as a complex 'context' influencing the final decision outcomes. The master equation can be considered as a pioneering and promising apparatus for modeling the dynamics of decision making in different contexts.

  5. Evolution of quantum-like modeling in decision making processes

    Energy Technology Data Exchange (ETDEWEB)

    Khrennikova, Polina [School of Management, University of Leicester, University Road Leicester LE1 7RH (United Kingdom)

    2012-12-18

    The application of the mathematical formalism of quantum mechanics to model behavioral patterns in social science and economics is a novel and constantly emerging field. The aim of the so called 'quantum like' models is to model the decision making processes in a macroscopic setting, capturing the particular 'context' in which the decisions are taken. Several subsequent empirical findings proved that when making a decision people tend to violate the axioms of expected utility theory and Savage's Sure Thing principle, thus violating the law of total probability. A quantum probability formula was devised to describe more accurately the decision making processes. A next step in the development of QL-modeling in decision making was the application of Schroedinger equation to describe the evolution of people's mental states. A shortcoming of Schroedinger equation is its inability to capture dynamics of an open system; the brain of the decision maker can be regarded as such, actively interacting with the external environment. Recently the master equation, by which quantum physics describes the process of decoherence as the result of interaction of the mental state with the environmental 'bath', was introduced for modeling the human decision making. The external environment and memory can be referred to as a complex 'context' influencing the final decision outcomes. The master equation can be considered as a pioneering and promising apparatus for modeling the dynamics of decision making in different contexts.

  6. Evolution of quantum-like modeling in decision making processes

    International Nuclear Information System (INIS)

    Khrennikova, Polina

    2012-01-01

    The application of the mathematical formalism of quantum mechanics to model behavioral patterns in social science and economics is a novel and constantly emerging field. The aim of the so called 'quantum like' models is to model the decision making processes in a macroscopic setting, capturing the particular 'context' in which the decisions are taken. Several subsequent empirical findings proved that when making a decision people tend to violate the axioms of expected utility theory and Savage's Sure Thing principle, thus violating the law of total probability. A quantum probability formula was devised to describe more accurately the decision making processes. A next step in the development of QL-modeling in decision making was the application of Schrödinger equation to describe the evolution of people's mental states. A shortcoming of Schrödinger equation is its inability to capture dynamics of an open system; the brain of the decision maker can be regarded as such, actively interacting with the external environment. Recently the master equation, by which quantum physics describes the process of decoherence as the result of interaction of the mental state with the environmental 'bath', was introduced for modeling the human decision making. The external environment and memory can be referred to as a complex 'context' influencing the final decision outcomes. The master equation can be considered as a pioneering and promising apparatus for modeling the dynamics of decision making in different contexts.

  7. A probabilistic model for the evolution of RNA structure

    Directory of Open Access Journals (Sweden)

    Holmes Ian

    2004-10-01

    Full Text Available Abstract Background For the purposes of finding and aligning noncoding RNA gene- and cis-regulatory elements in multiple-genome datasets, it is useful to be able to derive multi-sequence stochastic grammars (and hence multiple alignment algorithms systematically, starting from hypotheses about the various kinds of random mutation event and their rates. Results Here, we consider a highly simplified evolutionary model for RNA, called "The TKF91 Structure Tree" (following Thorne, Kishino and Felsenstein's 1991 model of sequence evolution with indels, which we have implemented for pairwise alignment as proof of principle for such an approach. The model, its strengths and its weaknesses are discussed with reference to four examples of functional ncRNA sequences: a riboswitch (guanine, a zipcode (nanos, a splicing factor (U4 and a ribozyme (RNase P. As shown by our visualisations of posterior probability matrices, the selected examples illustrate three different signatures of natural selection that are highly characteristic of ncRNA: (i co-ordinated basepair substitutions, (ii co-ordinated basepair indels and (iii whole-stem indels. Conclusions Although all three types of mutation "event" are built into our model, events of type (i and (ii are found to be better modeled than events of type (iii. Nevertheless, we hypothesise from the model's performance on pairwise alignments that it would form an adequate basis for a prototype multiple alignment and genefinding tool.

  8. 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.

  9. 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.

  10. Numerical Validation of Chemical Compositional Model for Wettability Alteration Processes

    Science.gov (United States)

    Bekbauov, Bakhbergen; Berdyshev, Abdumauvlen; Baishemirov, Zharasbek; Bau, Domenico

    2017-12-01

    Chemical compositional simulation of enhanced oil recovery and surfactant enhanced aquifer remediation processes is a complex task that involves solving dozens of equations for all grid blocks representing a reservoir. In the present work, we perform a numerical validation of the newly developed mathematical formulation which satisfies the conservation laws of mass and energy and allows applying a sequential solution approach to solve the governing equations separately and implicitly. Through its application to the numerical experiment using a wettability alteration model and comparisons with existing chemical compositional model's numerical results, the new model has proven to be practical, reliable and stable.

  11. 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.

  12. 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.

  13. Advanced deposition model for thermal activated chemical vapor deposition

    Science.gov (United States)

    Cai, Dang

    Thermal Activated Chemical Vapor Deposition (TACVD) is defined as the formation of a stable solid product on a heated substrate surface from chemical reactions and/or dissociation of gaseous reactants in an activated environment. It has become an essential process for producing solid film, bulk material, coating, fibers, powders and monolithic components. Global market of CVD products has reached multi billions dollars for each year. In the recent years CVD process has been extensively used to manufacture semiconductors and other electronic components such as polysilicon, AlN and GaN. Extensive research effort has been directed to improve deposition quality and throughput. To obtain fast and high quality deposition, operational conditions such as temperature, pressure, fluid velocity and species concentration and geometry conditions such as source-substrate distance need to be well controlled in a CVD system. This thesis will focus on design of CVD processes through understanding the transport and reaction phenomena in the growth reactor. Since the in situ monitor is almost impossible for CVD reactor, many industrial resources have been expended to determine the optimum design by semi-empirical methods and trial-and-error procedures. This approach has allowed the achievement of improvements in the deposition sequence, but begins to show its limitations, as this method cannot always fulfill the more and more stringent specifications of the industry. To resolve this problem, numerical simulation is widely used in studying the growth techniques. The difficulty of numerical simulation of TACVD crystal growth process lies in the simulation of gas phase and surface reactions, especially the latter one, due to the fact that very limited kinetic information is available in the open literature. In this thesis, an advanced deposition model was developed to study the multi-component fluid flow, homogeneous gas phase reactions inside the reactor chamber, heterogeneous surface

  14. Computer-Aided Multiscale Modelling for Chemical Process Engineering

    DEFF Research Database (Denmark)

    Morales Rodriguez, Ricardo; Gani, Rafiqul

    2007-01-01

    Chemical processes are generally modeled through monoscale approaches, which, while not adequate, satisfy a useful role in product-process design. In this case, use of a multi-dimensional and multi-scale model-based approach has importance in product-process development. A computer-aided framework...

  15. A Coupled Chemical and Mass Transport Model for Concrete Durability

    DEFF Research Database (Denmark)

    Jensen, Mads Mønster; Johannesson, Björn; Geiker, Mette Rica

    2012-01-01

    In this paper a general continuum theory is used to evaluate the service life of cement based materials, in terms of mass transport processes and chemical degradation of the solid matrix. The model established is a reactive mass transport model, based on an extended version of the Poisson-Nernst-...

  16. 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…

  17. Identification of Chemical Reactor Plant’s Mathematical Model

    OpenAIRE

    Pyakullya, Boris Ivanovich; Kladiev, Sergey Nikolaevich

    2015-01-01

    This work presents a solution of the identification problem of chemical reactor plant’s mathematical model. The main goal is to obtain a mathematical description of a chemical reactor plant from experimental data, which based on plant’s time response measurements. This data consists sequence of measurements for water jacket temperature and information about control input signal, which is used to govern plant’s behavior.

  18. Identification of Chemical Reactor Plant’s Mathematical Model

    Directory of Open Access Journals (Sweden)

    Pyakillya Boris

    2015-01-01

    Full Text Available This work presents a solution of the identification problem of chemical reactor plant’s mathematical model. The main goal is to obtain a mathematical description of a chemical reactor plant from experimental data, which based on plant’s time response measurements. This data consists sequence of measurements for water jacket temperature and information about control input signal, which is used to govern plant’s behavior.

  19. 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)

  20. Quantum-chemical modeling of smectite clays

    Science.gov (United States)

    Aronowitz, S.; Coyne, L.; Lawless, J.; Rishpon, J.

    1982-01-01

    A self-consistent charge extended Hueckel program is used in modeling isomorphic substitution of Al(3+) by Na(+), K(+), Mg(2+), Fe(2+), and Fe(3+) in the octahedral layer of a dioctahedral smectite clay, such as montmorillonite. Upon comparison of the energies involved in the isomorphic substitution, it is found that the order for successful substitution is as follows: Al(3+), Fe(3+), Mg(2+), Fe(2+), Na(+), which is equivalent to Ca(2+), and then K(+). This ordering is found to be consistent with experimental observation. The calculations also make it possible to determine the possible penetration of metal ions into the clay's 2:1 crystalline layer. For the cases studied, this type of penetration can occur at elevated temperatures into regions where isomorphic substitution has occurred with metal ions that bear a formal charge of less than 3+. The computed behavior of the electronic structure in the presence of isomorphic substitution is found to be similar to behavior associated with semiconductors.

  1. Leader's opinion priority bounded confidence model for network opinion evolution

    Science.gov (United States)

    Zhu, Meixia; Xie, Guangqiang

    2017-08-01

    Aiming at the weight of trust someone given to participate in the interaction in Hegselmann-Krause's type consensus model is the same and virtual social networks among individuals with different level of education, personal influence, etc. For differences between agents, a novelty bounded confidence model was proposed with leader's opinion considered priority. Interaction neighbors can be divided into two kinds. The first kind is made up of "opinion leaders" group, another kind is made up of ordinary people. For different groups to give different weights of trust. We also analyzed the related characteristics of the new model under the symmetrical bounded confidence parameters and combined with the classical HK model were analyzed. Simulation experiment results show that no matter the network size and initial view is subject to uniform distribution or discrete distribution. We can control the "opinion-leader" good change the number of views and values, and even improve the convergence speed. Experiment also found that the choice of "opinion leaders" is not the more the better, the model well explain how the "opinion leader" in the process of the evolution of the public opinion play the role of the leader.

  2. Chemical evolution of the coma of comet P/Stephan-Oterma

    International Nuclear Information System (INIS)

    Cochran, A.L.

    1982-01-01

    Observations of comet P/Stephan-Oterma were made with an Intensified Dissector Scanner spectrograph on the McDonald Observatory 2.7m telescope during the period from July, 1980 to February, 1981. These spectra covered a range of heliocentric distances from 2.3 au pre-perihelion to 1.8 au post-perihelion. A study of the spatial distribution of the gasses in the coma was conducted. Column densities of the observed cometary emissions (CN, C 3 , CH, and C 2 ) were calculated. It was shown that Stephan-Oterma was very nearly sperically symmetric. A computer code to calculate the time dependent non-equilibrium chemistry taking place within the coma was developed. This code incorporates over 1200 chemical reactions involving 125 species. Models were calculated for pure gas-phase chemistry and for gas-phase chemistry plus grain photolysis. It was shown that: (1) HCN is the parent for CN; (2) C 2 H 2 is a parent for C 2 ; (3) pure gas-phase chemistry cannot adequately reproduce the observed C 3 but a single-step process such as grain photolysis can; (4) there must be much more CH 4 in this comet than had previously been envisioned for any comet; and (5) at least prior to perihelion, the vaporization rate seems to have been controlled by water vaporization. The model of Haser (1957) is discussed and it is shown that a family of solutions for this model exist which can reproduce the observed CN gas distribution. The implications for solar system formation of the large CH 4 abundance are discussed. Present data taking methods are reviewed. Future work is suggested

  3. Modelling the secular evolution of migrating planet pairs

    Science.gov (United States)

    Michtchenko, T. A.; Rodríguez, A.

    2011-08-01

    The subject of this paper is the secular behaviour of a pair of planets evolving under dissipative forces. In particular, we investigate the case when dissipative forces affect the planetary semimajor axes and the planets move inwards/outwards the central star, in a process known as planet migration. To perform this investigation, we introduce fundamental concepts of conservative and dissipative dynamics of the three-body problem. Based on these concepts, we develop a qualitative model of the secular evolution of the migrating planetary pair. Our approach is based on the analysis of the energy and the orbital angular momentum exchange between the two-planet system and an external medium; thus no specific kind of dissipative forces is invoked. We show that, under the assumption that dissipation is weak and slow, the evolutionary routes of the migrating planets are traced by the Mode I and Mode II stationary solutions of the conservative secular problem. The ultimate convergence and the evolution of the system along one of these secular modes of motion are determined uniquely by the condition that the dissipation rate is sufficiently smaller than the proper secular frequency of the system. We show that it is possible to reassemble the starting configurations and the migration history of the systems on the basis of their final states and consequently to constrain the parameters of the physical processes involved.

  4. A unifying model of genome evolution under parsimony.

    Science.gov (United States)

    Paten, Benedict; Zerbino, Daniel R; Hickey, Glenn; Haussler, David

    2014-06-19

    Parsimony and maximum likelihood methods of phylogenetic tree estimation and parsimony methods for genome rearrangements are central to the study of genome evolution yet to date they have largely been pursued in isolation. We present a data structure called a history graph that offers a practical basis for the analysis of genome evolution. It conceptually simplifies the study of parsimonious evolutionary histories by representing both substitutions and double cut and join (DCJ) rearrangements in the presence of duplications. The problem of constructing parsimonious history graphs thus subsumes related maximum parsimony problems in the fields of phylogenetic reconstruction and genome rearrangement. We show that tractable functions can be used to define upper and lower bounds on the minimum number of substitutions and DCJ rearrangements needed to explain any history graph. These bounds become tight for a special type of unambiguous history graph called an ancestral variation graph (AVG), which constrains in its combinatorial structure the number of operations required. We finally demonstrate that for a given history graph G, a finite set of AVGs describe all parsimonious interpretations of G, and this set can be explored with a few sampling moves. This theoretical study describes a model in which the inference of genome rearrangements and phylogeny can be unified under parsimony.

  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. 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

  7. 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.

  8. 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.

  9. 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

  10. 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

  11. 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.

  12. 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...

  13. Influence of antioxidants synthesized by plants on physico-chemical and microbiological evolution of Callovo-Oxfordian clay material

    International Nuclear Information System (INIS)

    Ubersfeld, Dimitri

    2016-01-01

    This study is a part of the deep disposal site development for radioactive waste in Meuse-Haute Marne (France), most specifically on the bio-physico-chemical conversion of sedimentary clay rocks (Callovo- Oxfordian, COx), excavated and stored on surface in the form of heap. During the experimental and operational phases, several million cubic meters of argillite will be excavated. Argillite stored in the open air will be exposed to meteoritic alterations, oxidizing conditions of surface and colonized biologically (plants, bacteria, fungi). The aim of the thesis is to study the impact of naturally derived antioxidants from revegetation of heap with antioxidant-producing plants on the physical, chemical or microbial weathering processes of argillite. This work was designed to (i) identify suitable naturally derived antioxidants and the plants to produce them (ii) assess the antioxidant inhibitory effects on weathering and leaching COx metals in the laboratory, (iv) field test selected plants on the heap, (iii) follow in situ physicochemical and microbiological evolution of the argillite heap planted with antioxidant producing plants. In the laboratory, percolating model antioxidants of Lamiaceae (linalool, thymol, carvacrol) through a packed column of argillite showed variable water weathering/leaching rate depending on the metal elements present; very low for aluminum (<1 o/oo), between 1-3% for other metals (Ca, Mg, Fe...) and reach more than 60% for sodium. With thymol at 20 mg/l for 3 months, it was found that there are a decrease in sulfur leached amount and the metal elements from the sulfides (Fe, As) and carbonates (Ca, Sr) and inhibition of bacterial and fungal microflora growths. However, intake of artificial root exudates in columns stimulates microbial growth, improves the availability of aluminum, iron and provides sequestration of calcium. Among the tested plants, lavender and lavandin were selected. Two successive plantation tests were carried out in

  14. 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.

  15. 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

  16. A zero-dimensional model for electrothermal-chemical launchers

    International Nuclear Information System (INIS)

    Song Shengyi; Chen Li; Sun Chengwei

    2002-01-01

    In this paper a zero-dimensional (0-D) model for the electrothermal-chemical (ETC) launchers has been established, where the propellant is an energetic work liquid. The model consists of three parts to correspond to three steps of the process in ETC launching. The results calculated with the model are well compared to the measured ones. Additionally, the dependence of chamber pressure, mass fraction of burnt propellant and muzzle velocity of projectile on capillary current has been investigated

  17. Regression analysis of a chemical reaction fouling model

    International Nuclear Information System (INIS)

    Vasak, F.; Epstein, N.

    1996-01-01

    A previously reported mathematical model for the initial chemical reaction fouling of a heated tube is critically examined in the light of the experimental data for which it was developed. A regression analysis of the model with respect to that data shows that the reference point upon which the two adjustable parameters of the model were originally based was well chosen, albeit fortuitously. (author). 3 refs., 2 tabs., 2 figs

  18. Unified model for vortex-string network evolution

    International Nuclear Information System (INIS)

    Martins, C.J.A.P.; Moore, J.N.; Shellard, E.P.S.

    2004-01-01

    We describe and numerically test the velocity-dependent one-scale string evolution model, a simple analytic approach describing a string network with the averaged correlation length and velocity. We show that it accurately reproduces the large-scale behavior (in particular the scaling laws) of numerical simulations of both Goto-Nambu and field theory string networks. We explicitly demonstrate the relation between the high-energy physics approach and the damped and nonrelativistic limits which are relevant for condensed matter physics. We also reproduce experimental results in this context and show that the vortex-string density is significantly reduced by loop production, an effect not included in the usual 'coarse-grained' approach

  19. Thermal evolution of the Schwinger model with matrix product operators

    International Nuclear Information System (INIS)

    Banuls, M.C.; Cirac, J.I.; Cichy, K.; Jansen, K.; Saito, H.

    2015-10-01

    We demonstrate the suitability of tensor network techniques for describing the thermal evolution of lattice gauge theories. As a benchmark case, we have studied the temperature dependence of the chiral condensate in the Schwinger model, using matrix product operators to approximate the thermal equilibrium states for finite system sizes with non-zero lattice spacings. We show how these techniques allow for reliable extrapolations in bond dimension, step width, system size and lattice spacing, and for a systematic estimation and control of all error sources involved in the calculation. The reached values of the lattice spacing are small enough to capture the most challenging region of high temperatures and the final results are consistent with the analytical prediction by Sachs and Wipf over a broad temperature range.

  20. A Coupled Chemical and Mass Transport Model for Concrete Durability

    DEFF Research Database (Denmark)

    Jensen, Mads Mønster; Johannesson, Björn; Geiker, Mette Rica

    2012-01-01

    -Raphson iteration scheme arising from the non-linearity. The overall model is a transient problem, solved using a single parameter formulation. The sorption hysteresis and chemical equilibrium is included as source or sink terms. The advantages with this formulation is that each node in the discrete system has...... their individual sorption hysteresis isotherm which is of great importance when describing non fully water saturated system e.g. caused by time depended boundary conditions. Chemical equilibrium is also established in each node of the discrete system, where the rate of chemical degradation is determined.......g. charge balance, from the mass transport calculation could cause the above mentioned numerical problems. Two different test cases are studied, the sorption hysteresis in different depth of the sample, caused by time depended boundary condition and the chemical degradation of the solid matrix in a ten year...

  1. 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.

  2. 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....

  3. Model of wet chemical etching of swift heavy ions tracks

    Science.gov (United States)

    Gorbunov, S. A.; Malakhov, A. I.; Rymzhanov, R. A.; Volkov, A. E.

    2017-10-01

    A model of wet chemical etching of tracks of swift heavy ions (SHI) decelerated in solids in the electronic stopping regime is presented. This model takes into account both possible etching modes: etching controlled by diffusion of etchant molecules to the etching front, and etching controlled by the rate of a reaction of an etchant with a material. Olivine ((Mg0.88Fe0.12)2SiO4) crystals were chosen as a system for modeling. Two mechanisms of chemical activation of olivine around the SHI trajectory are considered. The first mechanism is activation stimulated by structural transformations in a nanometric track core, while the second one results from neutralization of metallic atoms by generated electrons spreading over micrometric distances. Monte-Carlo simulations (TREKIS code) form the basis for the description of excitations of the electronic subsystem and the lattice of olivine in an SHI track at times up to 100 fs after the projectile passage. Molecular dynamics supplies the initial conditions for modeling of lattice relaxation for longer times. These simulations enable us to estimate the effects of the chemical activation of olivine governed by both mechanisms. The developed model was applied to describe chemical activation and the etching kinetics of tracks of Au 2.1 GeV ions in olivine. The estimated lengthwise etching rate (38 µm · h-1) is in reasonable agreement with that detected in the experiments (24 µm · h-1).

  4. Modeling dynamics of biological and chemical components of aquatic ecosystems

    International Nuclear Information System (INIS)

    Lassiter, R.R.

    1975-05-01

    To provide capability to model aquatic ecosystems or their subsystems as needed for particular research goals, a modeling strategy was developed. Submodels of several processes common to aquatic ecosystems were developed or adapted from previously existing ones. Included are submodels for photosynthesis as a function of light and depth, biological growth rates as a function of temperature, dynamic chemical equilibrium, feeding and growth, and various types of losses to biological populations. These submodels may be used as modules in the construction of models of subsystems or ecosystems. A preliminary model for the nitrogen cycle subsystem was developed using the modeling strategy and applicable submodels. (U.S.)

  5. 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.

  6. 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

  7. 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

  8. 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

  9. 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.

  10. Spatial Models of Prebiotic Evolution: Soup Before Pizza?

    Science.gov (United States)

    Scheuring, István; Czárán, Tamás; Szabó, Péter; Károlyi, György; Toroczkai, Zoltán

    2003-10-01

    The problem of information integration and resistance to the invasion of parasitic mutants in prebiotic replicator systems is a notorious issue of research on the origin of life. Almost all theoretical studies published so far have demonstrated that some kind of spatial structure is indispensable for the persistence and/or the parasite resistance of any feasible replicator system. Based on a detailed critical survey of spatial models on prebiotic information integration, we suggest a possible scenario for replicator system evolution leading to the emergence of the first protocells capable of independent life. We show that even the spatial versions of the hypercycle model are vulnerable to selfish parasites in heterogeneous habitats. Contrary, the metabolic system remains persistent and coexistent with its parasites both on heterogeneous surfaces and in chaotically mixing flowing media. Persistent metabolic parasites can be converted to metabolic cooperators, or they can gradually obtain replicase activity. Our simulations show that, once replicase activity emerged, a gradual and simultaneous evolutionary improvement of replicase functionality (speed and fidelity) and template efficiency is possible only on a surface that constrains the mobility of macromolecule replicators. Based on the results of the models reviewed, we suggest that open chaotic flows (`soup') and surface dynamics (`pizza') both played key roles in the sequence of evolutionary events ultimately concluding in the appearance of the first living cell on Earth.

  11. Modeling Exposure to Persistent Chemicals in Hazard and Risk Assessment

    Energy Technology Data Exchange (ETDEWEB)

    Cowan-Ellsberry, Christina E.; McLachlan, Michael S.; Arnot, Jon A.; MacLeod, Matthew; McKone, Thomas E.; Wania, Frank

    2008-11-01

    Fate and exposure modeling has not thus far been explicitly used in the risk profile documents prepared to evaluate significant adverse effect of candidate chemicals for either the Stockholm Convention or the Convention on Long-Range Transboundary Air Pollution. However, we believe models have considerable potential to improve the risk profiles. Fate and exposure models are already used routinely in other similar regulatory applications to inform decisions, and they have been instrumental in building our current understanding of the fate of POP and PBT chemicals in the environment. The goal of this paper is to motivate the use of fate and exposure models in preparing risk profiles in the POP assessment procedure by providing strategies for incorporating and using models. The ways that fate and exposure models can be used to improve and inform the development of risk profiles include: (1) Benchmarking the ratio of exposure and emissions of candidate chemicals to the same ratio for known POPs, thereby opening the possibility of combining this ratio with the relative emissions and relative toxicity to arrive at a measure of relative risk. (2) Directly estimating the exposure of the environment, biota and humans to provide information to complement measurements, or where measurements are not available or are limited. (3) To identify the key processes and chemical and/or environmental parameters that determine the exposure; thereby allowing the effective prioritization of research or measurements to improve the risk profile. (4) Predicting future time trends including how quickly exposure levels in remote areas would respond to reductions in emissions. Currently there is no standardized consensus model for use in the risk profile context. Therefore, to choose the appropriate model the risk profile developer must evaluate how appropriate an existing model is for a specific setting and whether the assumptions and input data are relevant in the context of the application

  12. Modeling exposure to persistent chemicals in hazard and risk assessment.

    Science.gov (United States)

    Cowan-Ellsberry, Christina E; McLachlan, Michael S; Arnot, Jon A; Macleod, Matthew; McKone, Thomas E; Wania, Frank

    2009-10-01

    Fate and exposure modeling has not, thus far, been explicitly used in the risk profile documents prepared for evaluating the significant adverse effect of candidate chemicals for either the Stockholm Convention or the Convention on Long-Range Transboundary Air Pollution. However, we believe models have considerable potential to improve the risk profiles. Fate and exposure models are already used routinely in other similar regulatory applications to inform decisions, and they have been instrumental in building our current understanding of the fate of persistent organic pollutants (POP) and persistent, bioaccumulative, and toxic (PBT) chemicals in the environment. The goal of this publication is to motivate the use of fate and exposure models in preparing risk profiles in the POP assessment procedure by providing strategies for incorporating and using models. The ways that fate and exposure models can be used to improve and inform the development of risk profiles include 1) benchmarking the ratio of exposure and emissions of candidate chemicals to the same ratio for known POPs, thereby opening the possibility of combining this ratio with the relative emissions and relative toxicity to arrive at a measure of relative risk; 2) directly estimating the exposure of the environment, biota, and humans to provide information to complement measurements or where measurements are not available or are limited; 3) to identify the key processes and chemical or environmental parameters that determine the exposure, thereby allowing the effective prioritization of research or measurements to improve the risk profile; and 4) forecasting future time trends, including how quickly exposure levels in remote areas would respond to reductions in emissions. Currently there is no standardized consensus model for use in the risk profile context. Therefore, to choose the appropriate model the risk profile developer must evaluate how appropriate an existing model is for a specific setting and

  13. 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.

  14. Metal-Matrix Composites and Porous Materials: Constitute Models, Microstructure Evolution and Applications

    National Research Council Canada - National Science Library

    Castafieda, P

    2000-01-01

    Constitutive models were developed and implemented numerically to account for the evolution of microstructure and anisotropy in finite-deformation processes involving porous and composite materials...

  15. Directed Evolution Strategies for Enantiocomplementary Haloalkane Dehalogenases : From Chemical Waste to Enantiopure Building Blocks

    NARCIS (Netherlands)

    van Leeuwen, Jan G. E.; Wijma, Hein J.; Floor, Robert J.; van der Laan, Jan-Metske; Janssen, Dick B.

    2012-01-01

    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

  16. The structural evolution and diffusion during the chemical transformation from cobalt to cobalt phosphide nanoparticles

    KAUST Repository

    Ha, Don-Hyung; Moreau, Liane M.; Bealing, Clive R.; Zhang, Haitao; Hennig, Richard G.; Robinson, Richard D.

    2011-01-01

    We report the structural evolution and the diffusion processes which occur during the phase transformation of nanoparticles (NPs), ε-Co to Co 2P to CoP, from a reaction with tri-n-octylphosphine (TOP). Extended X-ray absorption fine structure (EXAFS

  17. Structural and chemical evolution in neutron irradiated and helium-injected ferritic ODS PM2000 alloy

    Energy Technology Data Exchange (ETDEWEB)

    Jung, Hee Joon [Energy and Environment Directorate, Pacific Northwest National Laboratory, Richland, WA 99354 (United States); Edwards, Dan J., E-mail: dan.edwards@pnnl.gov [Energy and Environment Directorate, Pacific Northwest National Laboratory, Richland, WA 99354 (United States); Kurtz, Richard J. [Energy and Environment Directorate, Pacific Northwest National Laboratory, Richland, WA 99354 (United States); Yamamoto, Takuya; Wu, Yuan [Department of Mechanical Engineering, University of California, Santa Barbara, CA 93106 (United States); Odette, G. Robert [Department of Mechanical Engineering, University of California, Santa Barbara, CA 93106 (United States); Materials Department, University of California, Santa Barbara, CA 93106 (United States)

    2017-02-15

    An investigation of the influence of helium on damage evolution under neutron irradiation of an 11 at% Al, 19 at% Cr ODS ferritic PM2000 alloy was carried out in the High Flux Isotope Reactor (HFIR) using a novel in situ helium injection (ISHI) technique. Helium was injected into adjacent TEM discs from thermal neutron {sup 58}Ni(n{sub th},γ) {sup 59}Ni(n{sub th},α) reactions in a thin NiAl layer. The PM2000 undergoes concurrent displacement damage from the high-energy neutrons. The ISHI technique allows direct comparisons of regions with and without high concentrations of helium since only the side coated with the NiAl experiences helium injection. The corresponding microstructural and microchemical evolutions were characterized using both conventional and scanning transmission electron microscopy techniques. The evolutions observed include formation of dislocation loops and associated helium bubbles, precipitation of a variety of phases, amorphization of the Al{sub 2}YO{sub 3} oxides (which also variously contained internal voids), and several manifestations of solute segregation. Notably, high concentrations of helium had a significant effect on many of these diverse phenomena. These results on PM2000 are compared and contrasted to the evolution of so-called nanostructured ferritic alloys (NFA).

  18. Hydrogeological modelling as a tool for understanding rockslides evolution

    Science.gov (United States)

    Crosta, Giovanni B.; De Caro, Mattia; Frattini, Paolo; Volpi, Giorgio

    2015-04-01

    construction of the models, in particular the partition of the slope in different sectors with different hydraulic conductivities, are coherent with the geological, structural, hydrological and hydrogeological field and laboratory data. The sensitivity analysis shows that the hydraulic conductivity of some slope sectors (e.g. morphostructures, compressed or relaxed slope-toe, basal shear band) strongly influence the water table position and evolution. In transient models, the values of specific storage coefficient play a major control on the amplitude of groundwater level fluctuations, deriving from snowmelt or induced reservoir level rise. The calibrated groundwater flow-models are consistent with groundwater levels measured in the proximity of the piezometers aligned along the sections. The two examples can be considered important for a more advanced understanding of the evolution of rockslides and suggest the required set of data and modelling approaches both for seasonal and long term slope stability analyses. The use of the results of such analyses is reported, for both the case studies, in a companion abstract in session 3.7 where elasto-visco-plastic rheologies have been adopted for the shear band materials to replicate the available displacement time-series.

  19. Beans (Phaseolus ssp.) as a Model for Understanding Crop Evolution

    Science.gov (United States)

    Bitocchi, Elena; Rau, Domenico; Bellucci, Elisa; Rodriguez, Monica; Murgia, Maria L.; Gioia, Tania; Santo, Debora; Nanni, Laura; Attene, Giovanna; Papa, Roberto

    2017-01-01

    Here, we aim to provide a comprehensive and up-to-date overview of the most significant outcomes in the literature regarding the origin of Phaseolus genus, the geographical distribution of the wild species, the domestication process, and the wide spread out of the centers of origin. Phaseolus can be considered as a unique model for the study of crop evolution, and in particular, for an understanding of the convergent phenotypic evolution that occurred under domestication. The almost unique situation that characterizes the Phaseolus genus is that five of its ∼70 species have been domesticated (i.e., Phaseolus vulgaris, P. coccineus, P. dumosus, P. acutifolius, and P. lunatus), and in addition, for P. vulgaris and P. lunatus, the wild forms are distributed in both Mesoamerica and South America, where at least two independent and isolated episodes of domestication occurred. Thus, at least seven independent domestication events occurred, which provides the possibility to unravel the genetic basis of the domestication process not only among species of the same genus, but also between gene pools within the same species. Along with this, other interesting features makes Phaseolus crops very useful in the study of evolution, including: (i) their recent divergence, and the high level of collinearity and synteny among their genomes; (ii) their different breeding systems and life history traits, from annual and autogamous, to perennial and allogamous; and (iii) their adaptation to different environments, not only in their centers of origin, but also out of the Americas, following their introduction and wide spread through different countries. In particular for P. vulgaris this resulted in the breaking of the spatial isolation of the Mesoamerican and Andean gene pools, which allowed spontaneous hybridization, thus increasing of the possibility of novel genotypes and phenotypes. This knowledge that is associated to the genetic resources that have been conserved ex situ and in

  20. SUPER-AGB-AGB EVOLUTION AND THE CHEMICAL INVENTORY IN NGC 2419

    Energy Technology Data Exchange (ETDEWEB)

    Ventura, Paolo; D' Antona, Francesca; Carini, Roberta [INAF-Osservatorio Astronomico di Roma, via Frascati 33, I-00040 Monteporzio (Italy); Di Criscienzo, Marcella [INAF-Osservatorio Astronomico di Capodimonte, Salita Moiariello 16, I-80131 Napoli (Italy); D' Ercole, Annibale [INAF-Osservatorio Astronomico di Bologna, via Ranzani 1, I-40127 Bologna (Italy); Vesperini, Enrico, E-mail: paolo.ventura@oa-roma.inaf.it [Department of Astronomy, Indiana University, Bloomington (United States)

    2012-12-20

    We follow the scenario of formation of second-generation stars in globular clusters by matter processed by hot bottom burning (HBB) in massive asymptotic giant branch (AGB) stars and super-AGB stars (SAGB). In the cluster NGC 2419 we assume the presence of an extreme population directly formed from the AGB and SAGB ejecta, so we can directly compare the yields for a metallicity Z = 0.0003 with the chemical inventory of the cluster NGC 2419. At such a low metallicity, the HBB temperatures (well above 10{sup 8} K) allow a very advanced nucleosynthesis. Masses {approx}6 M{sub Sun} deplete Mg and synthesize Si, going beyond Al, so this latter element is only moderately enhanced; sodium cannot be enhanced. The models are consistent with the observations, although the predicted Mg depletion is not as strong as in the observed stars. We predict that the oxygen abundance must be depleted by a huge factor (>50) in the Mg-poor stars. The HBB temperatures are close to the region where other p-capture reactions on heavier nuclei become possible. We show that high potassium abundance found in Mg-poor stars can be achieved during HBB by p-captures on the argon nuclei, if the relevant cross section(s) are larger than listed in the literature or if the HBB temperature is higher. Finally, we speculate that some calcium production is occurring owing to proton capture on potassium. We emphasize the importance of a strong effort to measure a larger sample of abundances in this cluster.

  1. 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.

  2. Modeling the secular evolution of migrating planet pairs

    Science.gov (United States)

    Michtchenko, T. A.; Rodríguez, A.

    2011-10-01

    The secular regime of motion of multi-planetary systems is universal; in contrast with the 'accidental' resonant motion, characteristic only for specific configurations of the planets, secular motion is present everywhere in phase space, even inside the resonant region. The secular behavior of a pair of planets evolving under dissipative forces is the principal subject of this study, particularly, the case when the dissipative forces affect the planetary semi-major axes and the planets move inward/outward the central star, the process known as planet migration. Based on the fundamental concepts of conservative and dissipative dynamics of the three-body problem, we develop a qualitative model of the secular evolution of the migrating planetary pair. Our approach is based on analysis of the energy and the orbital angular momentum exchange between the two-planet system and an external medium; thus no specific kind of dissipative forces is invoked. We show that, under assumption that dissipation is weak and slow, the evolutionary routes of the migrating planets are traced by the Mode I and Mode II stationary solutions of the conservative secular problem. The ultimate convergence and the evolution of the system along one of these secular modes of motion is determined uniquely by the condition that the dissipation rate is sufficiently smaller than the proper secular frequency of the system. We show that it is possible to reassemble the starting configurations and migration history of the systems on the basis of their final states and consequently to constrain the parameters of the physical processes involved.

  3. Acoustic sensors for the control of liquid-solid interface evolution and chemical reactivity

    International Nuclear Information System (INIS)

    Ferrandis, J.Y.; Tingry, S.; Attal, J.; Seta, P.

    2006-01-01

    Less classical than far-field acoustic investigations of solid materials and/or solid-liquid interfaces, near-field acoustic properties of an acoustic solid wave guide (tip), thin enough at its termination to present an external diameter smaller than the excitation acoustic wave wavelength, is shown to be able to probe interface properties. As a result of that, these near-field acoustic probes can play the role of chemical sensors, if chemical modifications or chemical reactions are concerned at their surface. In that context, a chemical sensor was realized by electrochemical deposition of an electron-conducting polymer (polypyrrole-biotin) on a metal tip, followed by enzyme attachment by molecular recognition process involving the biotin-avidin-specific interaction. Results from near-field acoustic showed that the enzyme modification of the polymer layer can be detected by this new acoustic sensor

  4. 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

  5. Bayesian inference of chemical kinetic models from proposed reactions

    KAUST Repository

    Galagali, Nikhil

    2015-02-01

    © 2014 Elsevier Ltd. Bayesian inference provides a natural framework for combining experimental data with prior knowledge to develop chemical kinetic models and quantify the associated uncertainties, not only in parameter values but also in model structure. Most existing applications of Bayesian model selection methods to chemical kinetics have been limited to comparisons among a small set of models, however. The significant computational cost of evaluating posterior model probabilities renders traditional Bayesian methods infeasible when the model space becomes large. We present a new framework for tractable Bayesian model inference and uncertainty quantification using a large number of systematically generated model hypotheses. The approach involves imposing point-mass mixture priors over rate constants and exploring the resulting posterior distribution using an adaptive Markov chain Monte Carlo method. The posterior samples are used to identify plausible models, to quantify rate constant uncertainties, and to extract key diagnostic information about model structure-such as the reactions and operating pathways most strongly supported by the data. We provide numerical demonstrations of the proposed framework by inferring kinetic models for catalytic steam and dry reforming of methane using available experimental data.

  6. Part 6: Modelling of simultaneous chemical-biological P removal ...

    African Journals Online (AJOL)

    drinie

    approaches taken in modelling the chemical P removal processes. In the literature .... to 2 mgP/l) for an iron dose of ~1 to 10 mg/l as Fe - refer to dashed line in Fig. 1). ...... systems exhibiting biological enhanced phosphate removal. Part 3:.

  7. QSAR modeling and chemical space analysis of antimalarial compounds

    Science.gov (United States)

    Sidorov, Pavel; Viira, Birgit; Davioud-Charvet, Elisabeth; Maran, Uko; Marcou, Gilles; Horvath, Dragos; Varnek, Alexandre

    2017-05-01

    Generative topographic mapping (GTM) has been used to visualize and analyze the chemical space of antimalarial compounds as well as to build predictive models linking structure of molecules with their antimalarial activity. For this, a database, including 3000 molecules tested in one or several of 17 anti- Plasmodium activity assessment protocols, has been compiled by assembling experimental data from in-house and ChEMBL databases. GTM classification models built on subsets corresponding to individual bioassays perform similarly to the earlier reported SVM models. Zones preferentially populated by active and inactive molecules, respectively, clearly emerge in the class landscapes supported by the GTM model. Their analysis resulted in identification of privileged structural motifs of potential antimalarial compounds. Projection of marketed antimalarial drugs on this map allowed us to delineate several areas in the chemical space corresponding to different mechanisms of antimalarial activity. This helped us to make a suggestion about the mode of action of the molecules populating these zones.

  8. Automated Physico-Chemical Cell Model Development through Information Theory

    Energy Technology Data Exchange (ETDEWEB)

    Peter J. Ortoleva

    2005-11-29

    The objective of this project was to develop predictive models of the chemical responses of microbial cells to variations in their surroundings. The application of these models is optimization of environmental remediation and energy-producing biotechnical processes.The principles on which our project is based are as follows: chemical thermodynamics and kinetics; automation of calibration through information theory; integration of multiplex data (e.g. cDNA microarrays, NMR, proteomics), cell modeling, and bifurcation theory to overcome cellular complexity; and the use of multiplex data and information theory to calibrate and run an incomplete model. In this report we review four papers summarizing key findings and a web-enabled, multiple module workflow we have implemented that consists of a set of interoperable systems biology computational modules.

  9. Models of microbiome evolution incorporating host and microbial selection.

    Science.gov (United States)

    Zeng, Qinglong; Wu, Steven; Sukumaran, Jeet; Rodrigo, Allen

    2017-09-25

    Numerous empirical studies suggest that hosts and microbes exert reciprocal selective effects on their ecological partners. Nonetheless, we still lack an explicit framework to model the dynamics of both hosts and microbes under selection. In a previous study, we developed an agent-based forward-time computational framework to simulate the neutral evolution of host-associated microbial communities in a constant-sized, unstructured population of hosts. These neutral models allowed offspring to sample microbes randomly from parents and/or from the environment. Additionally, the environmental pool of available microbes was constituted by fixed and persistent microbial OTUs and by contributions from host individuals in the preceding generation. In this paper, we extend our neutral models to allow selection to operate on both hosts and microbes. We do this by constructing a phenome for each microbial OTU consisting of a sample of traits that influence host and microbial fitnesses independently. Microbial traits can influence the fitness of hosts ("host selection") and the fitness of microbes ("trait-mediated microbial selection"). Additionally, the fitness effects of traits on microbes can be modified by their hosts ("host-mediated microbial selection"). We simulate the effects of these three types of selection, individually or in combination, on microbiome diversities and the fitnesses of hosts and microbes over several thousand generations of hosts. We show that microbiome diversity is strongly influenced by selection acting on microbes. Selection acting on hosts only influences microbiome diversity when there is near-complete direct or indirect parental contribution to the microbiomes of offspring. Unsurprisingly, microbial fitness increases under microbial selection. Interestingly, when host selection operates, host fitness only increases under two conditions: (1) when there is a strong parental contribution to microbial communities or (2) in the absence of a strong

  10. 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

  11. 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

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

    Internation