WorldWideScience

Sample records for volume reaction model

  1. A reaction-diffusion model for market fluctuations - A relation between price change and traded volumes

    Science.gov (United States)

    Yuvan, Steven; Bier, Martin

    2018-02-01

    Two decades ago Bak et al. (1997) [3] proposed a reaction-diffusion model to describe market fluctuations. In the model buyers and sellers diffuse from opposite ends of a 1D interval that represents a price range. Trades occur when buyers and sellers meet. We show analytically and numerically that the model well reproduces the square-root relation between traded volumes and price changes that is observed in real-life markets. The result is remarkable as this relation has commonly been explained in terms of more elaborate trader strategies. We furthermore explain why the square-root relation is robust under model modifications and we show how real-life bond market data exhibit the square-root relation.

  2. Modeling of Reaction Calorimeter

    OpenAIRE

    Farzad, Reza

    2014-01-01

    The purpose of this project was to model the reaction calorimeter in order to calculate the heat of absorption which is the most important parameter in this work. Reaction calorimeter is an apparatus which is used in measuring the heat of absorption of CO2 as well as the total pressure in vapor phase based on vapor-liquid equilibrium state. Mixture of monoethanolamine (MEA) and water was used as a solvent to absorb the CO2.Project was divided in to three parts in order to make the programming...

  3. 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.

  4. Modeling of fluctuating reaction networks

    International Nuclear Information System (INIS)

    Lipshtat, A.; Biham, O.

    2004-01-01

    Full Text:Various dynamical systems are organized as reaction networks, where the population size of one component affects the populations of all its neighbors. Such networks can be found in interstellar surface chemistry, cell biology, thin film growth and other systems. I cases where the populations of reactive species are large, the network can be modeled by rate equations which provide all reaction rates within mean field approximation. However, in small systems that are partitioned into sub-micron size, these populations strongly fluctuate. Under these conditions rate equations fail and the master equation is needed for modeling these reactions. However, the number of equations in the master equation grows exponentially with the number of reactive species, severely limiting its feasibility for complex networks. Here we present a method which dramatically reduces the number of equations, thus enabling the incorporation of the master equation in complex reaction networks. The method is examplified in the context of reaction network on dust grains. Its applicability for genetic networks will be discussed. 1. Efficient simulations of gas-grain chemistry in interstellar clouds. Azi Lipshtat and Ofer Biham, Phys. Rev. Lett. 93 (2004), 170601. 2. Modeling of negative autoregulated genetic networks in single cells. Azi Lipshtat, Hagai B. Perets, Nathalie Q. Balaban and Ofer Biham, Gene: evolutionary genomics (2004), In press

  5. 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…

  6. Progress in microscopic direct reaction modeling of nucleon induced reactions

    Energy Technology Data Exchange (ETDEWEB)

    Dupuis, M.; Bauge, E.; Hilaire, S.; Lechaftois, F.; Peru, S.; Pillet, N.; Robin, C. [CEA, DAM, DIF, Arpajon (France)

    2015-12-15

    A microscopic nuclear reaction model is applied to neutron elastic and direct inelastic scatterings, and pre-equilibrium reaction. The JLM folding model is used with nuclear structure information calculated within the quasi-particle random phase approximation implemented with the Gogny D1S interaction. The folding model for direct inelastic scattering is extended to include rearrangement corrections stemming from both isoscalar and isovector density variations occurring during a transition. The quality of the predicted (n,n), (n,n{sup '}), (n,xn) and (n,n{sup '}γ) cross sections, as well as the generality of the present microscopic approach, shows that it is a powerful tool that can help improving nuclear reactions data quality. Short- and long-term perspectives are drawn to extend the present approach to more systems, to include missing reactions mechanisms, and to consistently treat both structure and reaction problems. (orig.)

  7. Multiresponse modelling of the caramelisation reaction

    OpenAIRE

    Quintas, Mafalda; Guimarães, Carla; Baylina, João; Brandão, Teresa R. S.; Silva, Cristina L.M.

    2007-01-01

    Multiresponse modelling is a powerful tool for studying complex kinetics of reactions occurring in food products. This modelling technique uses information of reactants and products involved, allowing insightful kinetic parameters estimation and helping in clarifying reaction mechanisms. One example of a complex reaction that occurs in food processing is the caramelisation reaction. Caramelisation is the common name for a group of reactions observed when carbohydrates are exposed to high temp...

  8. Constrained reaction volume approach for studying chemical kinetics behind reflected shock waves

    KAUST Repository

    Hanson, Ronald K.

    2013-09-01

    We report a constrained-reaction-volume strategy for conducting kinetics experiments behind reflected shock waves, achieved in the present work by staged filling in a shock tube. Using hydrogen-oxygen ignition experiments as an example, we demonstrate that this strategy eliminates the possibility of non-localized (remote) ignition in shock tubes. Furthermore, we show that this same strategy can also effectively eliminate or minimize pressure changes due to combustion heat release, thereby enabling quantitative modeling of the kinetics throughout the combustion event using a simple assumption of specified pressure and enthalpy. We measure temperature and OH radical time-histories during ethylene-oxygen combustion behind reflected shock waves in a constrained reaction volume and verify that the results can be accurately modeled using a detailed mechanism and a specified pressure and enthalpy constraint. © 2013 The Combustion Institute.

  9. Entity models for trigger-reaction documents

    NARCIS (Netherlands)

    Khalid, M.A.; Marx, M.; Makkes, M.X.

    2008-01-01

    We define the notion of an entity model for a special kind of document popular on the web: an article followed by a list of reactions on that article, usually by many authors, usually inverse chronologically ordered. We call these documents trigger-reactions pairs. The entity model describes which

  10. Sodium-concrete reaction model development

    International Nuclear Information System (INIS)

    Nguyen, D.H.; Muhlestein, L.D.; Postma, A.K.

    1982-07-01

    Major observations have been formulated after reviewing test results for over 100 sodium-concrete reaction tests. The observations form the basis for developing a mechanistic model to predict the transient behavior of sodium-concrete reactions. The major observations are listed. Mechanisms associated with sodium and water transport to the reaction zone are identified, and represented by appropriate mathematical expressions. The model attempts to explain large-scale, long-term (100 h) test results were sodium-concrete reactions terminated even in the presence of unreacted sodium and concrete

  11. A Networks Approach to Modeling Enzymatic Reactions.

    Science.gov (United States)

    Imhof, P

    2016-01-01

    Modeling enzymatic reactions is a demanding task due to the complexity of the system, the many degrees of freedom involved and the complex, chemical, and conformational transitions associated with the reaction. Consequently, enzymatic reactions are not determined by precisely one reaction pathway. Hence, it is beneficial to obtain a comprehensive picture of possible reaction paths and competing mechanisms. By combining individually generated intermediate states and chemical transition steps a network of such pathways can be constructed. Transition networks are a discretized representation of a potential energy landscape consisting of a multitude of reaction pathways connecting the end states of the reaction. The graph structure of the network allows an easy identification of the energetically most favorable pathways as well as a number of alternative routes. © 2016 Elsevier Inc. All rights reserved.

  12. Serpentinization reaction pathways: implications for modeling approach

    Energy Technology Data Exchange (ETDEWEB)

    Janecky, D.R.

    1986-01-01

    Experimental seawater-peridotite reaction pathways to form serpentinites at 300/sup 0/C, 500 bars, can be accurately modeled using the EQ3/6 codes in conjunction with thermodynamic and kinetic data from the literature and unpublished compilations. These models provide both confirmation of experimental interpretations and more detailed insight into hydrothermal reaction processes within the oceanic crust. The accuracy of these models depends on careful evaluation of the aqueous speciation model, use of mineral compositions that closely reproduce compositions in the experiments, and definition of realistic reactive components in terms of composition, thermodynamic data, and reaction rates.

  13. The nuclear reaction model code MEDICUS

    International Nuclear Information System (INIS)

    Ibishia, A.I.

    2008-01-01

    The new computer code MEDICUS has been used to calculate cross sections of nuclear reactions. The code, implemented in MATLAB 6.5, Mathematica 5, and Fortran 95 programming languages, can be run in graphical and command line mode. Graphical User Interface (GUI) has been built that allows the user to perform calculations and to plot results just by mouse clicking. The MS Windows XP and Red Hat Linux platforms are supported. MEDICUS is a modern nuclear reaction code that can compute charged particle-, photon-, and neutron-induced reactions in the energy range from thresholds to about 200 MeV. The calculation of the cross sections of nuclear reactions are done in the framework of the Exact Many-Body Nuclear Cluster Model (EMBNCM), Direct Nuclear Reactions, Pre-equilibrium Reactions, Optical Model, DWBA, and Exciton Model with Cluster Emission. The code can be used also for the calculation of nuclear cluster structure of nuclei. We have calculated nuclear cluster models for some nuclei such as 177 Lu, 90 Y, and 27 Al. It has been found that nucleus 27 Al can be represented through the two different nuclear cluster models: 25 Mg + d and 24 Na + 3 He. Cross sections in function of energy for the reaction 27 Al( 3 He,x) 22 Na, established as a production method of 22 Na, are calculated by the code MEDICUS. Theoretical calculations of cross sections are in good agreement with experimental results. Reaction mechanisms are taken into account. (author)

  14. Constituent models and large transverse momentum reactions

    International Nuclear Information System (INIS)

    Brodsky, S.J.

    1975-01-01

    The discussion of constituent models and large transverse momentum reactions includes the structure of hard scattering models, dimensional counting rules for large transverse momentum reactions, dimensional counting and exclusive processes, the deuteron form factor, applications to inclusive reactions, predictions for meson and photon beams, the charge-cubed test for the e/sup +-/p → e/sup +-/γX asymmetry, the quasi-elastic peak in inclusive hadronic reactions, correlations, and the multiplicity bump at large transverse momentum. Also covered are the partition method for bound state calculations, proofs of dimensional counting, minimal neutralization and quark--quark scattering, the development of the constituent interchange model, and the A dependence of high transverse momentum reactions

  15. A Full Disturbance Model for Reaction Wheels

    NARCIS (Netherlands)

    Le, M.P.; Ellenbroek, Marcellinus Hermannus Maria; Seiler, R; van Put, P.; Cottaar, E.J.E.

    2014-01-01

    Reaction wheels are rotating devices used for the attitude control of spacecraft. However, reaction wheels also generate undesired disturbances in the form of vibrations, which may have an adverse effect on the pointing accuracy and stability of spacecraft (optical) payloads. A disturbance model for

  16. Multicomponent modelling of Portland cement hydration reactions

    NARCIS (Netherlands)

    Ukrainczyk, N.; Koenders, E.A.B.; Van Breugel, K.

    2012-01-01

    The prospect of cement and concrete technologies depends on more in depth understanding of cement hydration reactions. Hydration reaction models simulate the development of the microstructures that can finally be used to estimate the cement based material properties that influence performance and

  17. Spur Reaction Model of Positronium Formation

    DEFF Research Database (Denmark)

    Mogensen, O. E.

    1974-01-01

    A new model of positronium (Ps) formation is proposed. Positronium is assumed to be formed by a reaction between a positron and an electron in the positron spur. Ps formation must compete with electron‐ion recombination and electron or positron reactions with solvent molecules and scavenger...

  18. Modeling of turbulent chemical reaction

    Science.gov (United States)

    Chen, J.-Y.

    1995-01-01

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

  19. Cluster model in reaction theory

    International Nuclear Information System (INIS)

    Adhikari, S.K.

    1979-01-01

    A recent work by Rosenberg on cluster states in reaction theory is reexamined and generalized to include energies above the threshold for breakup into four composite fragments. The problem of elastic scattering between two interacting composite fragments is reduced to an equivalent two-particle problem with an effective potential to be determined by extremum principles. For energies above the threshold for breakup into three or four composite fragments effective few-particle potentials are introduced and the problem is reduced to effective three- and four-particle problems. The equivalent three-particle equation contains effective two- and three-particle potentials. The effective potential in the equivalent four-particle equation has two-, three-, and four-body connected parts and a piece which has two independent two-body connected parts. In the equivalent three-particle problem we show how to include the effect of a weak three-body potential perturbatively. In the equivalent four-body problem an approximate simple calculational scheme is given when one neglects the four-particle potential the effect of which is presumably very small

  20. Reaction time for trimolecular reactions in compartment-based reaction-diffusion models

    Science.gov (United States)

    Li, Fei; Chen, Minghan; Erban, Radek; Cao, Yang

    2018-05-01

    Trimolecular reaction models are investigated in the compartment-based (lattice-based) framework for stochastic reaction-diffusion modeling. The formulae for the first collision time and the mean reaction time are derived for the case where three molecules are present in the solution under periodic boundary conditions. For the case of reflecting boundary conditions, similar formulae are obtained using a computer-assisted approach. The accuracy of these formulae is further verified through comparison with numerical results. The presented derivation is based on the first passage time analysis of Montroll [J. Math. Phys. 10, 753 (1969)]. Montroll's results for two-dimensional lattice-based random walks are adapted and applied to compartment-based models of trimolecular reactions, which are studied in one-dimensional or pseudo one-dimensional domains.

  1. Reaction path analysis of sodium-water reaction phenomena in support of chemical reaction model development

    International Nuclear Information System (INIS)

    Kikuchi, Shin; Ohshima, Hiroyuki; Hashimoto, Kenro

    2011-01-01

    Computational study of the sodium-water reaction at the gas (water) - liquid (sodium) interface has been carried out using ab initio (first-principle) method. A possible reaction channel has been identified for the stepwise OH bond dissociations of a single water molecule. The energetics including the binding energy of a water molecule to the sodium surface, the activation energies of the bond cleavages, and the reaction energies, have been evaluated, and the rate constants of the first and second OH bond-breakings have been compared. The results are used as the basis for constructing the chemical reaction model used in a multi-dimensional sodium-water reaction code, SERAPHIM, being developed by JAEA toward the safety assessment of the steam generator (SG) in a sodium-cooled fast reactor (SFR). (author)

  2. Nonlinear control of the Salnikov model reaction

    DEFF Research Database (Denmark)

    Recke, Bodil; Jørgensen, Sten Bay

    1999-01-01

    This paper explores different nonlinear control schemes, applied to a simple model reaction. The model is the Salnikov model, consisting of two ordinary differential equations. The control strategies investigated are I/O-linearisation, Exact linearisation, exact linearisation combined with LQR...

  3. Constrained reaction volume approach for studying chemical kinetics behind reflected shock waves

    KAUST Repository

    Hanson, Ronald K.; Pang, Genny A.; Chakraborty, Sreyashi; Ren, Wei; Wang, Shengkai; Davidson, David Frank

    2013-01-01

    We report a constrained-reaction-volume strategy for conducting kinetics experiments behind reflected shock waves, achieved in the present work by staged filling in a shock tube. Using hydrogen-oxygen ignition experiments as an example, we

  4. 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.

  5. Modeling of uncertainties in biochemical reactions.

    Science.gov (United States)

    Mišković, Ljubiša; Hatzimanikatis, Vassily

    2011-02-01

    Mathematical modeling is an indispensable tool for research and development in biotechnology and bioengineering. The formulation of kinetic models of biochemical networks depends on knowledge of the kinetic properties of the enzymes of the individual reactions. However, kinetic data acquired from experimental observations bring along uncertainties due to various experimental conditions and measurement methods. In this contribution, we propose a novel way to model the uncertainty in the enzyme kinetics and to predict quantitatively the responses of metabolic reactions to the changes in enzyme activities under uncertainty. The proposed methodology accounts explicitly for mechanistic properties of enzymes and physico-chemical and thermodynamic constraints, and is based on formalism from systems theory and metabolic control analysis. We achieve this by observing that kinetic responses of metabolic reactions depend: (i) on the distribution of the enzymes among their free form and all reactive states; (ii) on the equilibrium displacements of the overall reaction and that of the individual enzymatic steps; and (iii) on the net fluxes through the enzyme. Relying on this observation, we develop a novel, efficient Monte Carlo sampling procedure to generate all states within a metabolic reaction that satisfy imposed constrains. Thus, we derive the statistics of the expected responses of the metabolic reactions to changes in enzyme levels and activities, in the levels of metabolites, and in the values of the kinetic parameters. We present aspects of the proposed framework through an example of the fundamental three-step reversible enzymatic reaction mechanism. We demonstrate that the equilibrium displacements of the individual enzymatic steps have an important influence on kinetic responses of the enzyme. Furthermore, we derive the conditions that must be satisfied by a reversible three-step enzymatic reaction operating far away from the equilibrium in order to respond to

  6. Investigation and Modelling of Diesel Hydrotreating Reactions

    DEFF Research Database (Denmark)

    Boesen, Rasmus Risum

    on a commercial CoMo catalyst, and a simple kinetic model is presented. Hydrogenation of fused aromatic rings are known to be fast, and it is possible, that the reaction rates are limited by either internal or external mass transfer. An experiment conducted at industrial temperatures and pressure, using...... naphthalene as a model compound, have shown, that intra-particle diffusion resistance are likely to limit the reaction rate. In order to produce ULSD it is necessary to remove sulfur from some of the most refrac- tive sulfur compounds, such as sterically hindered dibenzothiophenes. Basic nitrogen com- pounds...... are known to inhibit certain hydrotreating reactions. Experimental results are pre- sented, showing the effect of 3 different nitrogen compounds, acridine, 1,4-dimethylcarabazole and 3-methylindole, on the hydrodesulfurization of a real feed and of a model compound, 4,6-dimethyldibenzothiophene. It is shown...

  7. International Nuclear Model. Volume 3. Program description

    International Nuclear Information System (INIS)

    Andress, D.

    1985-01-01

    This is Volume 3 of three volumes of documentation of the International Nuclear Model (INM). This volume presents the Program Description of the International Nuclear Model, which was developed for the Nuclear and Alternate Fuels Division (NAFD), Office of Coal, Nuclear, Electric and Alternate Fuels, Energy Information Administration (EIA), US Department of Energy (DOE). The International Nuclear Model (INM) is a comprehensive model of the commercial nuclear power industry. It simulates economic decisions for reactor deployment and fuel management decision based on an input set of technical economic and scenario parameters. The technical parameters include reactor operating characteristics, fuel cycle timing and mass loss factors, and enrichment tails assays. Economic parameters include fuel cycle costs, financial data, and tax alternatives. INM has a broad range of scenario options covering, for example, process constraints, interregional activities, reprocessing, and fuel management selection. INM reports reactor deployment schedules, electricity generation, and fuel cycle requirements and costs. It also has specialized reports for extended burnup and permanent disposal. Companion volumes to Volume 3 are: Volume 1 - Model Overview, and Volume 2 - Data Base Relationships

  8. Computational Model for Spacecraft/Habitat Volume

    Data.gov (United States)

    National Aeronautics and Space Administration — Please note that funding to Dr. Simon Hsiang, a critical co-investigator for the development of the Spacecraft Optimization Layout and Volume (SOLV) model, was...

  9. Kinetic modeling of reactions in Foods

    NARCIS (Netherlands)

    Boekel, van M.A.J.S.

    2008-01-01

    The level of quality that food maintains as it travels down the production-to-consumption path is largely determined by the chemical, biochemical, physical, and microbiological changes that take place during its processing and storage. Kinetic Modeling of Reactions in Foods demonstrates how to

  10. Reaction-diffusion pulses: a combustion model

    International Nuclear Information System (INIS)

    Campos, Daniel; Llebot, Josep Enric; Fort, Joaquim

    2004-01-01

    We focus on a reaction-diffusion approach proposed recently for experiments on combustion processes, where the heat released by combustion follows first-order reaction kinetics. This case allows us to perform an exhaustive analytical study. Specifically, we obtain the exact expressions for the speed of the thermal pulses, their maximum temperature and the condition of self-sustenance. Finally, we propose two generalizations of the model, namely, the case of several reactants burning together, and that of time-delayed heat conduction. We find an excellent agreement between our analytical results and simulations

  11. Reaction-diffusion pulses: a combustion model

    Energy Technology Data Exchange (ETDEWEB)

    Campos, Daniel [Grup de FIsica EstadIstica, Dept. de FIsica, Universitat Autonoma de Barcelona, E-08193 Bellaterrra (Spain); Llebot, Josep Enric [Grup de FIsica EstadIstica, Dept. de FIsica, Universitat Autonoma de Barcelona, E-08193 Bellaterrra (Spain); Fort, Joaquim [Dept. de FIsica, Univ. de Girona, Campus de Montilivi, 17071 Girona, Catalonia (Spain)

    2004-07-02

    We focus on a reaction-diffusion approach proposed recently for experiments on combustion processes, where the heat released by combustion follows first-order reaction kinetics. This case allows us to perform an exhaustive analytical study. Specifically, we obtain the exact expressions for the speed of the thermal pulses, their maximum temperature and the condition of self-sustenance. Finally, we propose two generalizations of the model, namely, the case of several reactants burning together, and that of time-delayed heat conduction. We find an excellent agreement between our analytical results and simulations.

  12. Reaction Wheel Disturbance Model Extraction Software - RWDMES

    Science.gov (United States)

    Blaurock, Carl

    2009-01-01

    The RWDMES is a tool for modeling the disturbances imparted on spacecraft by spinning reaction wheels. Reaction wheels are usually the largest disturbance source on a precision pointing spacecraft, and can be the dominating source of pointing error. Accurate knowledge of the disturbance environment is critical to accurate prediction of the pointing performance. In the past, it has been difficult to extract an accurate wheel disturbance model since the forcing mechanisms are difficult to model physically, and the forcing amplitudes are filtered by the dynamics of the reaction wheel. RWDMES captures the wheel-induced disturbances using a hybrid physical/empirical model that is extracted directly from measured forcing data. The empirical models capture the tonal forces that occur at harmonics of the spin rate, and the broadband forces that arise from random effects. The empirical forcing functions are filtered by a physical model of the wheel structure that includes spin-rate-dependent moments (gyroscopic terms). The resulting hybrid model creates a highly accurate prediction of wheel-induced forces. It accounts for variation in disturbance frequency, as well as the shifts in structural amplification by the whirl modes, as the spin rate changes. This software provides a point-and-click environment for producing accurate models with minimal user effort. Where conventional approaches may take weeks to produce a model of variable quality, RWDMES can create a demonstrably high accuracy model in two hours. The software consists of a graphical user interface (GUI) that enables the user to specify all analysis parameters, to evaluate analysis results and to iteratively refine the model. Underlying algorithms automatically extract disturbance harmonics, initialize and tune harmonic models, and initialize and tune broadband noise models. The component steps are described in the RWDMES user s guide and include: converting time domain data to waterfall PSDs (power spectral

  13. Optimisation of Forensic Genetics Procedures Used in Disputed Paternity Testing: Adjustment of the PCR Reaction Volume

    Directory of Open Access Journals (Sweden)

    Damir Marjanović

    2006-05-01

    Full Text Available Standard molecular techniques, with only a slight modification, are very useful in obtaining and interpreting the final results in the field of forensic genetic. Data obtained through such analysis are highly reliable and can be used as a very powerful tool that produces valuable results. However, success and swiftness of DNA typing of biological evidence either that found at a crime scene or used in disputed paternity testing, depends on the optimization of numerous factors. One of the most important and critical phases that ensures reliability of the whole procedure is the choice of the most suitable volume for the amplification protocol. Buccal swabs were collected from volunteers. DNA was extracted by Qiagen Dnaeasy Tissue Kit. PowerPlex 16 kit was used to simultaneously amplify 15 STR loci by PCR. Amplification was carried out as described previously. The tested total working reaction volumes were 5, 10 and 25 microl. The PCR amplification was carried out in PE Gene Amp PCR System Thermal Cycler (ABI, Foster City, CA. Amplification products were analyzed on an ABI PRISM 377 instrument (ABI, Foster City, CA in 5% bis-acrilamide gel. Amplification was generally successful for all the tested reaction volumes. Lower partial to complete DNA profiles ratio, the quality of obtained STR profiles, significantly reduced amount of reaction's components give advantage to 5 microl reaction volume over other two tested volumes in this case.

  14. Dose Volume Histogram analysis for rectum and urethral reaction of prostate cancer

    International Nuclear Information System (INIS)

    Yanagi, Takeshi; Tsuji, Hiroshi; Kamada, Tadashi; Tsujii, Hirohiko

    2005-01-01

    The aim of this study is to evaluate the clinically relevant parameters for rectum and urethral reaction using DVH (dose volume histogram) in carbon ion radiotherapy of prostate cancer. In this year, we studied the urinary reaction mainly. 35 patients with prostate cancer were treated with carbon ion beams between June 1995 and December 1997. The applied dose was escalated from 54.0 GyE to 72.0 GyE in fixed 20 fractions. Clinical urinary reaction and rectum reaction were reviewed using Radiation Therapy Oncology Group (RTOG) scoring system for acute reactions, RTOG/European Organization for Research and Treatment of Cancer (EORTC) scoring system for late reactions. Taking the ROI (region of interest) for DVH of urethra, we used surrogate one that was derived from the observation of MR images. 35 patients were analyzed for acute urinary reaction and 34 for late urinary reaction in the study of this year. DVH analysis suggested difference among the grades for acute and late reactions. These analysis appears to be a useful tool for predicting the urinary reactions. (author)

  15. Determination of the Molar Volume of Hydrogen from the Metal-Acid Reaction: An Experimental Alternative.

    Science.gov (United States)

    de Berg, Kevin; Chapman, Ken

    1996-01-01

    Describes an alternative technique for determining the molar volume of hydrogen from the metal-acid reaction in which the metal sample is encased in a specially prepared cage and a pipette filler is used to fill an inverted burette with water. Eliminates some difficulties encountered with the conventional technique. (JRH)

  16. Modelling of structural effects on chemical reactions in turbulent flows

    Energy Technology Data Exchange (ETDEWEB)

    Gammelsaeter, H.R.

    1997-12-31

    Turbulence-chemistry interactions are analysed using algebraic moment closure for the chemical reaction term. The coupling between turbulence and chemical length and time scales generate a complex interaction process. This interaction process is called structural effects in this work. The structural effects are shown to take place on all scales between the largest scale of turbulence and the scales of the molecular motions. The set of equations describing turbulent correlations involved in turbulent reacting flows are derived. Interactions are shown schematically using interaction charts. Algebraic equations for the turbulent correlations in the reaction rate are given using the interaction charts to include the most significant couplings. In the frame of fundamental combustion physics, the structural effects appearing on the small scales of turbulence are proposed modelled using a discrete spectrum of turbulent scales. The well-known problem of averaging the Arrhenius law, the specific reaction rate, is proposed solved using a presumed single variable probability density function and a sub scale model for the reaction volume. Although some uncertainties are expected, the principles are addressed. Fast chemistry modelling is shown to be consistent in the frame of algebraic moment closure when the turbulence-chemistry interaction is accounted for in the turbulent diffusion. The modelling proposed in this thesis is compared with experimental data for an laboratory methane flame and advanced probability density function modelling. The results show promising features. Finally it is shown a comparison with full scale measurements for an industrial burner. All features of the burner are captured with the model. 41 refs., 33 figs.

  17. Modeling the economics of LLW volume reduction

    International Nuclear Information System (INIS)

    Voth, M.H.; Witzig, W.F.

    1986-01-01

    Generators of low-level (radioactive) waste (LLW) are under pressure to implement volume reduction (VR) programs for political and economic reasons. Political reasons include the appearance of generating less waste or meeting quotas. Economic reasons include avoiding high disposal costs and associated surcharges. Volume reduction results in less total volume over which fixed disposal costs are allocated and therefore higher unit costs for disposal. As numerous small compacts are developed, this often overlooked effect becomes more pronounced. The described model presents two unique significant features. First, a feedback loop considers the impact of VR on disposal rates, and second, it appeals to logic without extensive knowledge of VR technology or computer modeling. The latter feature is especially useful in conveying information to students and nontechnical decision makers, demonstrating the impact of each of a complicated set of variables with reproducible results

  18. No-Core Shell Model and Reactions

    International Nuclear Information System (INIS)

    Navratil, P; Ormand, W E; Caurier, E; Bertulani, C

    2005-01-01

    There has been a significant progress in ab initio approaches to the structure of light nuclei. Starting from realistic two- and three-nucleon interactions the ab initio no-core shell model (NCSM) can predict low-lying levels in p-shell nuclei. It is a challenging task to extend ab initio methods to describe nuclear reactions. In this contribution, we present a brief overview of the NCSM with examples of recent applications as well as the first steps taken toward nuclear reaction applications. In particular, we discuss cross section calculations of p+ 6 Li and 6 He+p scattering as well as a calculation of the astrophysically important 7 Be(p, γ) 8 B S-factor

  19. EARTHWORK VOLUME CALCULATION FROM DIGITAL TERRAIN MODELS

    Directory of Open Access Journals (Sweden)

    JANIĆ Milorad

    2015-06-01

    Full Text Available Accurate calculation of cut and fill volume has an essential importance in many fields. This article shows a new method, which has no approximation, based on Digital Terrain Models. A relatively new mathematical model is developed for that purpose, which is implemented in the software solution. Both of them has been tested and verified in the praxis on several large opencast mines. This application is developed in AutoLISP programming language and works in AutoCAD environment.

  20. Exact model reduction of combinatorial reaction networks

    Directory of Open Access Journals (Sweden)

    Fey Dirk

    2008-08-01

    Full Text Available Abstract Background Receptors and scaffold proteins usually possess a high number of distinct binding domains inducing the formation of large multiprotein signaling complexes. Due to combinatorial reasons the number of distinguishable species grows exponentially with the number of binding domains and can easily reach several millions. Even by including only a limited number of components and binding domains the resulting models are very large and hardly manageable. A novel model reduction technique allows the significant reduction and modularization of these models. Results We introduce methods that extend and complete the already introduced approach. For instance, we provide techniques to handle the formation of multi-scaffold complexes as well as receptor dimerization. Furthermore, we discuss a new modeling approach that allows the direct generation of exactly reduced model structures. The developed methods are used to reduce a model of EGF and insulin receptor crosstalk comprising 5,182 ordinary differential equations (ODEs to a model with 87 ODEs. Conclusion The methods, presented in this contribution, significantly enhance the available methods to exactly reduce models of combinatorial reaction networks.

  1. Modeling stochasticity in biochemical reaction networks

    International Nuclear Information System (INIS)

    Constantino, P H; Vlysidis, M; Smadbeck, P; Kaznessis, Y N

    2016-01-01

    Small biomolecular systems are inherently stochastic. Indeed, fluctuations of molecular species are substantial in living organisms and may result in significant variation in cellular phenotypes. The chemical master equation (CME) is the most detailed mathematical model that can describe stochastic behaviors. However, because of its complexity the CME has been solved for only few, very small reaction networks. As a result, the contribution of CME-based approaches to biology has been very limited. In this review we discuss the approach of solving CME by a set of differential equations of probability moments, called moment equations. We present different approaches to produce and to solve these equations, emphasizing the use of factorial moments and the zero information entropy closure scheme. We also provide information on the stability analysis of stochastic systems. Finally, we speculate on the utility of CME-based modeling formalisms, especially in the context of synthetic biology efforts. (topical review)

  2. Modeling of Reaction Processes Controlled by Diffusion

    International Nuclear Information System (INIS)

    Revelli, Jorge

    2003-01-01

    Stochastic modeling is quite powerful in science and technology.The technics derived from this process have been used with great success in laser theory, biological systems and chemical reactions.Besides, they provide a theoretical framework for the analysis of experimental results on the field of particle's diffusion in ordered and disordered materials.In this work we analyze transport processes in one-dimensional fluctuating media, which are media that change their state in time.This fact induces changes in the movements of the particles giving rise to different phenomena and dynamics that will be described and analyzed in this work.We present some random walk models to describe these fluctuating media.These models include state transitions governed by different dynamical processes.We also analyze the trapping problem in a lattice by means of a simple model which predicts a resonance-like phenomenon.Also we study effective diffusion processes over surfaces due to random walks in the bulk.We consider different boundary conditions and transitions movements.We derive expressions that describe diffusion behaviors constrained to bulk restrictions and the dynamic of the particles.Finally it is important to mention that the theoretical results obtained from the models proposed in this work are compared with Monte Carlo simulations.We find, in general, excellent agreements between the theory and the simulations

  3. 1988 DOE model conference proceedings: Volume 4

    International Nuclear Information System (INIS)

    1988-01-01

    These Proceedings of the October 3-7, 1988, DOE Model Conference are a compilation of the papers that were presented in the technical or poster sessions at the conference. Papers and posters not submitted for publication are not included in the Proceedings. The Table of Contents lists the titles of papers as well as the names of the presenters. These individuals are not, in all cases, the primary authors of the papers published. The actual title pages, appearing later with the papers, show the primary author(s) and all co-authors. The papers in all three volumes of the Proceedings appear as they were originally submitted for publication and have not been edited or changed in any way. Topics discussed in Volume 4 include site characterization and remediation projects, environmental monitoring and modeling; disposal site selection and facility design, risk assessment, safety and health issues, and site remediation technology

  4. 1988 DOE model conference proceedings: Volume 4

    Energy Technology Data Exchange (ETDEWEB)

    1988-01-01

    These Proceedings of the October 3-7, 1988, DOE Model Conference are a compilation of the papers that were presented in the technical or poster sessions at the conference. Papers and posters not submitted for publication are not included in the Proceedings. The Table of Contents lists the titles of papers as well as the names of the presenters. These individuals are not, in all cases, the primary authors of the papers published. The actual title pages, appearing later with the papers, show the primary author(s) and all co-authors. The papers in all three volumes of the Proceedings appear as they were originally submitted for publication and have not been edited or changed in any way. Topics discussed in Volume 4 include site characterization and remediation projects, environmental monitoring and modeling; disposal site selection and facility design, risk assessment, safety and health issues, and site remediation technology.

  5. Effects of uncertainty in model predictions of individual tree volume on large area volume estimates

    Science.gov (United States)

    Ronald E. McRoberts; James A. Westfall

    2014-01-01

    Forest inventory estimates of tree volume for large areas are typically calculated by adding model predictions of volumes for individual trees. However, the uncertainty in the model predictions is generally ignored with the result that the precision of the large area volume estimates is overestimated. The primary study objective was to estimate the effects of model...

  6. Model Experiment of Thermal Runaway Reactions Using the Aluminum-Hydrochloric Acid Reaction

    Science.gov (United States)

    Kitabayashi, Suguru; Nakano, Masayoshi; Nishikawa, Kazuyuki; Koga, Nobuyoshi

    2016-01-01

    A laboratory exercise for the education of students about thermal runaway reactions based on the reaction between aluminum and hydrochloric acid as a model reaction is proposed. In the introductory part of the exercise, the induction period and subsequent thermal runaway behavior are evaluated via a simple observation of hydrogen gas evolution and…

  7. 1988 DOE model conference proceedings: Volume 2

    International Nuclear Information System (INIS)

    1988-01-01

    These Proceedings of the October 3 - 7, 1988, DOE Model Conference are a compilation of the papers that were presented in the technical or poster sessions at the conference. Papers and posters not submitted for publication are not included in the proceedings. The Table of Contents lists the titles of papers as well as the names of the presenters. These individuals are not, in all cases, the primary authors of the papers published. The actual title pages, appearing later with the papers, show the primary author(s) and all co-authors. The papers in all three volumes of the Proceedings appear as they were originally submitted for publication and have not been edited or changed in any way. Volume 2 contains information on environmental restoration at federal facilities, waste disposal technology, quality assurance, contingency planning and emergency response, decontamination and decommissioning, environmental restoration, and public involvement in waste management

  8. 1988 DOE model conference proceedings: Volume 5

    Energy Technology Data Exchange (ETDEWEB)

    1988-01-01

    These Proceedings of the October 3--7, 1988 DOE Model Conference are a compilation of the papers that were presented in the technical or poster sessions at the conference papers and posters not submitted for publication are not included in the Proceedings. The Table of Contents lists the titles of papers as well as the names of the presenters. These individuals are not, in all cases, the primary authors of the papers published. The actual title pages, appearing later with the papers, show the primary author(s) and all co-authors. The papers in all three volumes of the Proceedings appear as they were originally submitted for publication and have not been edited or changed in any way. Topics discussed in Volume 5 include environmental assessments and program strategies, waste treatment technologies, and regulations and compliance studies.

  9. 1988 DOE model conference proceedings: Volume 1

    International Nuclear Information System (INIS)

    1988-01-01

    These Proceedings of the October 3-7, 1988, DOE Model Conference are a compilation of the papers that were presented in the technical or poster sessions at the conference. Papers and posters not submitted for publication are not included in the Proceedings. The Table of Contents lists the titles of papers as well as the names of the presenters. These individuals are not, in all cases, the primary authors of the papers published. The actual title pages, appearing later with the papers, show the primary author(s) and all co-authors. The papers in all three volumes of the Proceedings appear as they were originally submitted for publication and have not been edited or changed in any way. Topics included in Volume 1 are Environmental Data Management, Site characterization technology, Wastewater treatment, Waste management in foreign countries, Transuranic waste management, and Groundwater characterization and treatment

  10. 1988 DOE model conference proceedings: Volume 3

    International Nuclear Information System (INIS)

    1988-01-01

    These Proceedings of the October 3 - 7, 1988, DOE Model Conference are a compilation of the papers that were presented in the technical or poster sessions at the conference. Papers and posters not submitted for publication are not included in the Proceedings. The Table of Contents lists the titles of papers as well as the names of the presenters. These individuals are not, in all cases, the primary authors of the papers published. The actual title pages, appearing later with the papers, show the primary author(s) and all co-authors. The papers in all three volumes of the proceedings appear as they were originally submitted for publication and have not been edited or changed in any way. Topics included in Volume 3 include treatment of soils, waste characterization and certification, waste minimization site remediation management plans and programs, and training programs

  11. 1988 DOE model conference proceedings: Volume 1

    Energy Technology Data Exchange (ETDEWEB)

    1988-01-01

    These Proceedings of the October 3-7, 1988, DOE Model Conference are a compilation of the papers that were presented in the technical or poster sessions at the conference. Papers and posters not submitted for publication are not included in the Proceedings. The Table of Contents lists the titles of papers as well as the names of the presenters. These individuals are not, in all cases, the primary authors of the papers published. The actual title pages, appearing later with the papers, show the primary author(s) and all co-authors. The papers in all three volumes of the Proceedings appear as they were originally submitted for publication and have not been edited or changed in any way. Topics included in Volume 1 are Environmental Data Management, Site characterization technology, Wastewater treatment, Waste management in foreign countries, Transuranic waste management, and Groundwater characterization and treatment.

  12. 1988 DOE model conference proceedings: Volume 5

    International Nuclear Information System (INIS)

    1988-01-01

    These Proceedings of the October 3--7, 1988 DOE Model Conference are a compilation of the papers that were presented in the technical or poster sessions at the conference papers and posters not submitted for publication are not included in the Proceedings. The Table of Contents lists the titles of papers as well as the names of the presenters. These individuals are not, in all cases, the primary authors of the papers published. The actual title pages, appearing later with the papers, show the primary author(s) and all co-authors. The papers in all three volumes of the Proceedings appear as they were originally submitted for publication and have not been edited or changed in any way. Topics discussed in Volume 5 include environmental assessments and program strategies, waste treatment technologies, and regulations and compliance studies

  13. Kinetic modelling of the Maillard reaction between proteins and sugars

    NARCIS (Netherlands)

    Brands, C.M.J.

    2002-01-01

    Keywords: Maillard reaction, sugar isomerisation, kinetics, multiresponse modelling, brown colour formation, lysine damage, mutagenicity, casein, monosaccharides, disaccharides, aldoses, ketoses

    The aim of this thesis was to determine the kinetics of the Maillard reaction between

  14. A computational study of pyrolysis reactions of lignin model compounds

    Science.gov (United States)

    Thomas Elder

    2010-01-01

    Enthalpies of reaction for the initial steps in the pyrolysis of lignin have been evaluated at the CBS-4m level of theory using fully substituted b-O-4 dilignols. Values for competing unimolecular decomposition reactions are consistent with results previously published for phenethyl phenyl ether models, but with lowered selectivity. Chain propagating reactions of free...

  15. Modelling Chemical Reasoning to Predict and Invent Reactions.

    Science.gov (United States)

    Segler, Marwin H S; Waller, Mark P

    2017-05-02

    The ability to reason beyond established knowledge allows organic chemists to solve synthetic problems and invent novel transformations. Herein, we propose a model that mimics chemical reasoning, and formalises reaction prediction as finding missing links in a knowledge graph. We have constructed a knowledge graph containing 14.4 million molecules and 8.2 million binary reactions, which represents the bulk of all chemical reactions ever published in the scientific literature. Our model outperforms a rule-based expert system in the reaction prediction task for 180 000 randomly selected binary reactions. The data-driven model generalises even beyond known reaction types, and is thus capable of effectively (re-)discovering novel transformations (even including transition metal-catalysed reactions). Our model enables computers to infer hypotheses about reactivity and reactions by only considering the intrinsic local structure of the graph and because each single reaction prediction is typically achieved in a sub-second time frame, the model can be used as a high-throughput generator of reaction hypotheses for reaction discovery. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Including lateral interactions into microkinetic models of catalytic reactions

    DEFF Research Database (Denmark)

    Hellman, Anders; Honkala, Johanna Karoliina

    2007-01-01

    In many catalytic reactions lateral interactions between adsorbates are believed to have a strong influence on the reaction rates. We apply a microkinetic model to explore the effect of lateral interactions and how to efficiently take them into account in a simple catalytic reaction. Three differ...... different approximations are investigated: site, mean-field, and quasichemical approximations. The obtained results are compared to accurate Monte Carlo numbers. In the end, we apply the approximations to a real catalytic reaction, namely, ammonia synthesis....

  17. A Gibbs Energy Minimization Approach for Modeling of Chemical Reactions in a Basic Oxygen Furnace

    Science.gov (United States)

    Kruskopf, Ari; Visuri, Ville-Valtteri

    2017-12-01

    In modern steelmaking, the decarburization of hot metal is converted into steel primarily in converter processes, such as the basic oxygen furnace. The objective of this work was to develop a new mathematical model for top blown steel converter, which accounts for the complex reaction equilibria in the impact zone, also known as the hot spot, as well as the associated mass and heat transport. An in-house computer code of the model has been developed in Matlab. The main assumption of the model is that all reactions take place in a specified reaction zone. The mass transfer between the reaction volume, bulk slag, and metal determine the reaction rates for the species. The thermodynamic equilibrium is calculated using the partitioning of Gibbs energy (PGE) method. The activity model for the liquid metal is the unified interaction parameter model and for the liquid slag the modified quasichemical model (MQM). The MQM was validated by calculating iso-activity lines for the liquid slag components. The PGE method together with the MQM was validated by calculating liquidus lines for solid components. The results were compared with measurements from literature. The full chemical reaction model was validated by comparing the metal and slag compositions to measurements from industrial scale converter. The predictions were found to be in good agreement with the measured values. Furthermore, the accuracy of the model was found to compare favorably with the models proposed in the literature. The real-time capability of the proposed model was confirmed in test calculations.

  18. Effects of reaction-kinetic parameters on modeling reaction pathways in GaN MOVPE growth

    Science.gov (United States)

    Zhang, Hong; Zuo, Ran; Zhang, Guoyi

    2017-11-01

    In the modeling of the reaction-transport process in GaN MOVPE growth, the selections of kinetic parameters (activation energy Ea and pre-exponential factor A) for gas reactions are quite uncertain, which cause uncertainties in both gas reaction path and growth rate. In this study, numerical modeling of the reaction-transport process for GaN MOVPE growth in a vertical rotating disk reactor is conducted with varying kinetic parameters for main reaction paths. By comparisons of the molar concentrations of major Ga-containing species and the growth rates, the effects of kinetic parameters on gas reaction paths are determined. The results show that, depending on the values of the kinetic parameters, the gas reaction path may be dominated either by adduct/amide formation path, or by TMG pyrolysis path, or by both. Although the reaction path varies with different kinetic parameters, the predicted growth rates change only slightly because the total transport rate of Ga-containing species to the substrate changes slightly with reaction paths. This explains why previous authors using different chemical models predicted growth rates close to the experiment values. By varying the pre-exponential factor for the amide trimerization, it is found that the more trimers are formed, the lower the growth rates are than the experimental value, which indicates that trimers are poor growth precursors, because of thermal diffusion effect caused by high temperature gradient. The effective order for the contribution of major species to growth rate is found as: pyrolysis species > amides > trimers. The study also shows that radical reactions have little effect on gas reaction path because of the generation and depletion of H radicals in the chain reactions when NH2 is considered as the end species.

  19. Modelling human behaviours and reactions under dangerous environment

    OpenAIRE

    Kang, J; Wright, D K; Qin, S F; Zhao, Y

    2005-01-01

    This paper describes the framework of a real-time simulation system to model human behavior and reactions in dangerous environments. The system utilizes the latest 3D computer animation techniques, combined with artificial intelligence, robotics and psychology, to model human behavior, reactions and decision making under expected/unexpected dangers in real-time in virtual environments. The development of the system includes: classification on the conscious/subconscious behaviors and reactions...

  20. Reaction-diffusion models of decontamination

    DEFF Research Database (Denmark)

    Hjorth, Poul G.

    A contaminant, which also contains a polymer is in the form of droplets on a solid surface. It is to be removed by the action of a decontaminant, which is applied in aqueous solution. The contaminant is only sparingly soluble in water, so the reaction mechanism is that it slowly dissolves...

  1. Multi-criteria comparative evaluation of spallation reaction models

    Science.gov (United States)

    Andrianov, Andrey; Andrianova, Olga; Konobeev, Alexandr; Korovin, Yury; Kuptsov, Ilya

    2017-09-01

    This paper presents an approach to a comparative evaluation of the predictive ability of spallation reaction models based on widely used, well-proven multiple-criteria decision analysis methods (MAVT/MAUT, AHP, TOPSIS, PROMETHEE) and the results of such a comparison for 17 spallation reaction models in the presence of the interaction of high-energy protons with natPb.

  2. Understanding and Improvement of an Experiment Measuring Chemical Reaction Rates by Monitoring Volume Change of a Gas: On the Reaction between HCl(aq) and Mg(s)

    International Nuclear Information System (INIS)

    Bang, Jeong Ah; Yoon, Hee Sook; Jeong, Dae Hong; Choi, Won Ho

    2006-01-01

    In this study we analyzed and improved an experiment measuring chemical reaction rates introduced in the high school science textbooks through an understanding of the phenomena observed in carrying out the experiment. For this purpose, the contents of textbooks related to the experiment were analyzed, and the problems observed in carrying out the experiment were addressed through experimental analysis. When the experiment was carried out by the method of aquatic transposition presented in textbooks, the observed volume change of H 2 gas was delayed and chemical reaction rate was increased in the early stage of reaction period. To resolve these problems, an improved method for measuring the reaction rates was suggested. In the improved experiment the reaction rate was measured to be constant on time, which was interpreted in terms of the concentration of H + and the surface area of magnesium

  3. DSMC Modeling of Flows with Recombination Reactions

    Science.gov (United States)

    2017-06-23

    its exact analytic integration to provide equally simple temperature dependent reaction rate constant. This is mostly due to the discrete internal... discrete rotational mode may be replaced by its continuous analog, the vibrational mode cannot be simplified this way due to large energy spacing...Rogasinsky, “Analysis of the numerical techniques of the direct simulation Monte Carlo method in the rarefied gas dynamics,” Russ. J. Numer. Anal. Math

  4. Model photo reaction centers via genetic engineering

    Energy Technology Data Exchange (ETDEWEB)

    Zhiyu Wang; DiMagno, T.J.; Popov, M.; Norris, J.R. [Argonne National Lab., IL (United States)]|[Chicago Univ., IL (United States). Dept. of Chemistry; Chikin Chan; Fleming, G. [Chicago Univ., IL (United States). Dept. of Chemistry; Jau Tang; Hanson, D.; Schiffer, M. [Argonne National Lab., IL (United States)

    1992-12-31

    A series of reaction centers of Rhodococcus capsulatus isolated from a set of mutated organisms modified by site-directed mutagenesis at residues M208 and L181 are described. Changes in the amino acid at these sites affect both the energetics of the systems as well as the chemical kinetics for the initial ET event. Two empirical relations among the different mutants for the reduction potential and the ET rate are presented.

  5. Model photo reaction centers via genetic engineering

    Energy Technology Data Exchange (ETDEWEB)

    Zhiyu Wang; DiMagno, T.J.; Popov, M.; Norris, J.R. (Argonne National Lab., IL (United States) Chicago Univ., IL (United States). Dept. of Chemistry); Chikin Chan; Fleming, G. (Chicago Univ., IL (United States). Dept. of Chemistry); Jau Tang; Hanson, D.; Schiffer, M. (Argonne National Lab., IL (United States))

    1992-01-01

    A series of reaction centers of Rhodococcus capsulatus isolated from a set of mutated organisms modified by site-directed mutagenesis at residues M208 and L181 are described. Changes in the amino acid at these sites affect both the energetics of the systems as well as the chemical kinetics for the initial ET event. Two empirical relations among the different mutants for the reduction potential and the ET rate are presented.

  6. Stem biomass and volume models of selected tropical tree species ...

    African Journals Online (AJOL)

    Stem biomass and stem volume were modelled as a function of diameter (at breast height; Dbh) and stem height (height to the crown base). Logarithmic models are presented that utilise Dbh and height data to predict tree component biomass and stem volumes. Alternative models are given that afford prediction based on ...

  7. Modelling of chemical reactions in metallurgical processes

    OpenAIRE

    Kinaci, M. Efe; Lichtenegger, Thomas; Schneiderbauer, Simon

    2017-01-01

    Iron-ore reduction has attracted much interest in the last three decades since it can be considered as a core process in steel industry. The iron-ore is reduced to iron with the use of blast furnace and fluidized bed technologies. To investigate the harsh conditions inside fluidized bed reactors, computational tools can be utilized. One such tool is the CFD-DEM method, in which the gas phase reactions and governing equations are calculated in the Eulerian (CFD) side, whereas the particle reac...

  8. Analytically solvable models of reaction-diffusion systems

    Energy Technology Data Exchange (ETDEWEB)

    Zemskov, E P; Kassner, K [Institut fuer Theoretische Physik, Otto-von-Guericke-Universitaet, Universitaetsplatz 2, 39106 Magdeburg (Germany)

    2004-05-01

    We consider a class of analytically solvable models of reaction-diffusion systems. An analytical treatment is possible because the nonlinear reaction term is approximated by a piecewise linear function. As particular examples we choose front and pulse solutions to illustrate the matching procedure in the one-dimensional case.

  9. Constituent rearrangement model and large transverse momentum reactions

    International Nuclear Information System (INIS)

    Igarashi, Yuji; Imachi, Masahiro; Matsuoka, Takeo; Otsuki, Shoichiro; Sawada, Shoji.

    1978-01-01

    In this chapter, two models based on the constituent rearrangement picture for large p sub( t) phenomena are summarized. One is the quark-junction model, and the other is the correlating quark rearrangement model. Counting rules of the models apply to both two-body reactions and hadron productions. (author)

  10. Total tree, merchantable stem and branch volume models for ...

    African Journals Online (AJOL)

    Total tree, merchantable stem and branch volume models for miombo woodlands of Malawi. Daud J Kachamba, Tron Eid. Abstract. The objective of this study was to develop general (multispecies) models for prediction of total tree, merchantable stem and branch volume including options with diameter at breast height (dbh) ...

  11. Modeling Reaction Control System Effects on Mars Odyssey

    National Research Council Canada - National Science Library

    Hanna, Jill

    2002-01-01

    ...) simulations to determine rotational motion of the spacecraft. The main objective of this study was to assess the reaction control system models and their effects on the atmospheric flight of Odyssey...

  12. Stability Analysis of a Reaction-Diffusion System Modeling Atherogenesis

    KAUST Repository

    Ibragimov, Akif; Ritter, Laura; Walton, Jay R.

    2010-01-01

    This paper presents a linear, asymptotic stability analysis for a reaction-diffusionconvection system modeling atherogenesis, the initiation of atherosclerosis, as an inflammatory instability. Motivated by the disease paradigm articulated by Ross

  13. A study on the hierarchy model of nuclear reactions

    International Nuclear Information System (INIS)

    Kitazoe, Yasuhiro; Sekiya, Tamotsu

    1975-01-01

    The application of the hierarchy model of nuclear reaction is discussed, and the hierarchy model means that the compound nucleus state is formed after several steps, at least, one step of reaction. This model was applied to the analysis of the observed cross sections of 235 U and some other elements. Neglecting exchange scattering effect, the equations for the total neutron cross section of 235 U were obtained. One of these equations describes explicitly the hierarchy of the transition from intermediate reaction state Xm into the compound nucleus state Xs, and another one describes the cross section averaged over an energy interval larger than the average level spacing of compound nucleus eigenvalues. The hierarchy of reaction mechanism was investigated in more detail, and the hierarchy model was applied to the case of unresolved energy region. It was not tried to evaluate the strength function in the mass region (A>140), since the effect of nuclear deformation was neglected in the task. (Iwase, T.)

  14. Comparison of actual tidal volume in neonatal lung model volume control ventilation using three ventilators.

    Science.gov (United States)

    Toyama, H; Endo, Y; Ejima, Y; Matsubara, M; Kurosawa, S

    2011-07-01

    In neonates, small changes in tidal volumes (V(T)) may lead to complications. Previous studies have shown a significant difference between ventilator-measured tidal volume and tidal volume delivered (actual V(T)). We evaluated the accuracy of three different ventilators to deliver small V(T) during volume-controlled ventilation. We tested Servo 300, 840 ventilator and Evita 4 Neoflow ventilators with lung models simulating normal and injured neonatal lung compliance models. Gas volume delivered from the ventilator into the test circuit (V(TV)) and actual V(T) to the test lung were measured using Ventrak respiration monitors at set V(T) (30 ml). The gas volume increase of the breathing circuit was then calculated. Tidal volumes of the SV300 and PB840 in both lung models were similar to the set V(T) and the actual tidal volumes in the injured model (20.7 ml and 19.8 ml, respectively) were significantly less than that in the normal model (27.4 ml and 23.4 ml). PB840 with circuit compliance compensation could not improve the actual V(T). V(TV) of the EV4N in the normal and the injured models (37.8 ml and 46.6 ml) were markedly increased compared with set V(T), and actual V(T) were similar to set V(T) in the normal and injured model (30.2 ml and 31.9 ml, respectively). EV4N measuring V(T) close to the lung could match actual V(T) to almost the same value as the set V(T) however the gas volume of the breathing circuit was increased. If an accurate value for the patient's actual V(T) is needed, this V(T) must be measured by a sensor located between the Y-piece and the tracheal tube.

  15. 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.

  16. Precompound decay models for medium energy nuclear reactions

    International Nuclear Information System (INIS)

    Blann, M.

    1989-11-01

    The formulations used for precompound decay models are presented and explained in terms of the physics of the intranuclear cascade model. Several features of spectra of medium energy (10--1000 MeV) reactions are summarized. Results of precompound plus evaporation calculations from the code ALICE are compared with a wide body of proton, alpha, and heavy ion induced reaction data to illustrate both the power and deficiencies of predicting yield of these reactions in the medium energy regime. 23 refs., 13 figs

  17. A brief overview of models of nucleon-induced reactions

    International Nuclear Information System (INIS)

    Carlson, B.V.

    2003-01-01

    The basic features of low to intermediate energy nucleon-induced reactions are discussed within the contexts of the optical model, the statistical model, preequilibrium and intranuclear cascade models. The calculation of cross sections and other scattering quantities are described. (author)

  18. Modeling and Simulation of Claus Unit Reaction Furnace

    Directory of Open Access Journals (Sweden)

    Maryam Pahlavan

    2016-01-01

    Full Text Available Reaction furnace is the most important part of the Claus sulfur recovery unit and its performance has a significant impact on the process efficiency. Too many reactions happen in the furnace and their kinetics and mechanisms are not completely understood; therefore, modeling reaction furnace is difficult and several works have been carried out on in this regard so far. Equilibrium models are commonly used to simulate the furnace, but the related literature states that the outlet of furnace is not in equilibrium and the furnace reactions are controlled by kinetic laws; therefore, in this study, the reaction furnace is simulated by a kinetic model. The predicted outlet temperature and concentrations by this model are compared with experimental data published in the literature and the data obtained by PROMAX V2.0 simulator. The results show that the accuracy of the proposed kinetic model and PROMAX simulator is almost similar, but the kinetic model used in this paper has two importance abilities. Firstly, it is a distributed model and can be used to obtain the temperature and concentration profiles along the furnace. Secondly, it is a dynamic model and can be used for analyzing the transient behavior and designing the control system.

  19. Cellular automaton model of coupled mass transport and chemical reactions

    International Nuclear Information System (INIS)

    Karapiperis, T.

    1994-01-01

    Mass transport, coupled with chemical reactions, is modelled as a cellular automaton in which solute molecules perform a random walk on a lattice and react according to a local probabilistic rule. Assuming molecular chaos and a smooth density function, we obtain the standard reaction-transport equations in the continuum limit. The model is applied to the reactions a + b ↔c and a + b →c, where we observe interesting macroscopic effects resulting from microscopic fluctuations and spatial correlations between molecules. We also simulate autocatalytic reaction schemes displaying spontaneous formation of spatial concentration patterns. Finally, we propose and discuss the limitations of a simple model for mineral-solute interaction. (author) 5 figs., 20 refs

  20. Classical kinematic model for direct reactions of oriented reagents

    International Nuclear Information System (INIS)

    Schechter, I.; Prisant, M.G.; Levine, R.D.

    1987-01-01

    A simple kinematic model based on the concept of an orientation-dependent critical configuration for reaction is introduced and applied. The model serves two complementary purposes. In the predictive mode the model provides an easily implemented procedure for computing the reactivity of oriented reagents (including those actually amenable to measure) from a given potential energy surface. The predictions of the model are compared against classical trajectory results for the H + D 2 reaction. By use of realistic potential energy surfaces the model is applied to the Li + HF and O + HCl reactions where the HX molecules are pumped by a polarized laser. A given classical trajectory is deemed reactive or not according to whether it can surmount the barrier at that particular orientation. The essential difference with the model of Levine and Bernstein is that the averaging over initial conditions is performed by using a Monte Carlo integration. One can therefore use the correct orientation-dependent shape (and not only height) of the barrier to reaction and, furthermore, use oriented or aligned reagents. Since the only numerical step is a Monte Carlo sampling of initial conditions, very many trajectories can be run. This suffices to determine the reaction cross section for different initial conditions. To probe the products, they have employed the kinematic approach of Elsum and Gordon. The result is a model where, under varying initial conditions, examining final-state distributions or screening different potential energy surfaces can be efficiently carried out

  1. Kinetic mechanism for modeling of electrochemical reactions.

    Science.gov (United States)

    Cervenka, Petr; Hrdlička, Jiří; Přibyl, Michal; Snita, Dalimil

    2012-04-01

    We propose a kinetic mechanism of electrochemical interactions. We assume fast formation and recombination of electron donors D- and acceptors A+ on electrode surfaces. These mediators are continuously formed in the electrode matter by thermal fluctuations. The mediators D- and A+, chemically equivalent to the electrode metal, enter electrochemical interactions on the electrode surfaces. Electrochemical dynamics and current-voltage characteristics of a selected electrochemical system are studied. Our results are in good qualitative agreement with those given by the classical Butler-Volmer kinetics. The proposed model can be used to study fast electrochemical processes in microsystems and nanosystems that are often out of the thermal equilibrium. Moreover, the kinetic mechanism operates only with the surface concentrations of chemical reactants and local electric potentials, which facilitates the study of electrochemical systems with indefinable bulk.

  2. 1987 Oak Ridge model conference: Proceedings: Volume 2, Environmental protection

    International Nuclear Information System (INIS)

    1987-01-01

    See the abstract for Volume I for general information on the conference. Topics discussed in Volume II include data management techiques for environmental protection efforts, the use of models in environmental auditing, in emergency plans, chemical accident emergency response, risk assessment, monitoring of waste sites, air and water monitoring of waste sites, and in training programs

  3. 1987 Oak Ridge model conference: Proceedings: Volume 2, Environmental protection

    Energy Technology Data Exchange (ETDEWEB)

    1987-01-01

    See the abstract for Volume I for general information on the conference. Topics discussed in Volume II include data management techiques for environmental protection efforts, the use of models in environmental auditing, in emergency plans, chemical accident emergency response, risk assessment, monitoring of waste sites, air and water monitoring of waste sites, and in training programs. (TEM)

  4. Disc volume reduction with percutaneous nucleoplasty in an animal model.

    Directory of Open Access Journals (Sweden)

    Richard Kasch

    Full Text Available STUDY DESIGN: We assessed volume following nucleoplasty disc decompression in lower lumbar spines from cadaveric pigs using 7.1Tesla magnetic resonance imaging (MRI. PURPOSE: To investigate coblation-induced volume reductions as a possible mechanism underlying nucleoplasty. METHODS: We assessed volume following nucleoplastic disc decompression in pig spines using 7.1-Tesla MRI. Volumetry was performed in lumbar discs of 21 postmortem pigs. A preoperative image data set was obtained, volume was determined, and either disc decompression or placebo therapy was performed in a randomized manner. Group 1 (nucleoplasty group was treated according to the usual nucleoplasty protocol with coblation current applied to 6 channels for 10 seconds each in an application field of 360°; in group 2 (placebo group the same procedure was performed but without coblation current. After the procedure, a second data set was generated and volumes calculated and matched with the preoperative measurements in a blinded manner. To analyze the effectiveness of nucleoplasty, volumes between treatment and placebo groups were compared. RESULTS: The average preoperative nucleus volume was 0.994 ml (SD: 0.298 ml. In the nucleoplasty group (n = 21 volume was reduced by an average of 0.087 ml (SD: 0.110 ml or 7.14%. In the placebo group (n = 21 volume was increased by an average of 0.075 ml (SD: 0.075 ml or 8.94%. The average nucleoplasty-induced volume reduction was 0.162 ml (SD: 0.124 ml or 16.08%. Volume reduction in lumbar discs was significant in favor of the nucleoplasty group (p<0.0001. CONCLUSIONS: Our study demonstrates that nucleoplasty has a volume-reducing effect on the lumbar nucleus pulposus in an animal model. Furthermore, we show the volume reduction to be a coblation effect of nucleoplasty in porcine discs.

  5. Fixed site neutralization model programmer's manual. Volume II

    International Nuclear Information System (INIS)

    Engi, D.; Chapman, L.D.; Judnick, W.; Blum, R.; Broegler, L.; Lenz, J.; Weinthraub, A.; Ballard, D.

    1979-12-01

    This report relates to protection of nuclear materials at nuclear facilities. This volume presents the source listings for the Fixed Site Neutralization Model and its supporting modules, the Plex Preprocessor and the Data Preprocessor

  6. Cellular automaton model of mass transport with chemical reactions

    International Nuclear Information System (INIS)

    Karapiperis, T.; Blankleider, B.

    1993-10-01

    The transport and chemical reactions of solutes are modelled as a cellular automaton in which molecules of different species perform a random walk on a regular lattice and react according to a local probabilistic rule. The model describes advection and diffusion in a simple way, and as no restriction is placed on the number of particles at a lattice site, it is also able to describe a wide variety of chemical reactions. Assuming molecular chaos and a smooth density function, we obtain the standard reaction-transport equations in the continuum limit. Simulations on one-and two-dimensional lattices show that the discrete model can be used to approximate the solutions of the continuum equations. We discuss discrepancies which arise from correlations between molecules and how these discrepancies disappear as the continuum limit is approached. Of particular interest are simulations displaying long-time behaviour which depends on long-wavelength statistical fluctuations not accounted for by the standard equations. The model is applied to the reactions a + b ↔ c and a + b → c with homogeneous and inhomogeneous initial conditions as well as to systems subject to autocatalytic reactions and displaying spontaneous formation of spatial concentration patterns. (author) 9 figs., 34 refs

  7. Modeling Electric Double-Layers Including Chemical Reaction Effects

    DEFF Research Database (Denmark)

    Paz-Garcia, Juan Manuel; Johannesson, Björn; Ottosen, Lisbeth M.

    2014-01-01

    A physicochemical and numerical model for the transient formation of an electric double-layer between an electrolyte and a chemically-active flat surface is presented, based on a finite elements integration of the nonlinear Nernst-Planck-Poisson model including chemical reactions. The model works...... for symmetric and asymmetric multi-species electrolytes and is not limited to a range of surface potentials. Numerical simulations are presented, for the case of a CaCO3 electrolyte solution in contact with a surface with rate-controlled protonation/deprotonation reactions. The surface charge and potential...... are determined by the surface reactions, and therefore they depends on the bulk solution composition and concentration...

  8. Implementation of a vibrationally linked chemical reaction model for DSMC

    Science.gov (United States)

    Carlson, A. B.; Bird, Graeme A.

    1994-01-01

    A new procedure closely linking dissociation and exchange reactions in air to the vibrational levels of the diatomic molecules has been implemented in both one- and two-dimensional versions of Direct Simulation Monte Carlo (DSMC) programs. The previous modeling of chemical reactions with DSMC was based on the continuum reaction rates for the various possible reactions. The new method is more closely related to the actual physics of dissociation and is more appropriate to the particle nature of DSMC. Two cases are presented: the relaxation to equilibrium of undissociated air initially at 10,000 K, and the axisymmetric calculation of shuttle forebody heating during reentry at 92.35 km and 7500 m/s. Although reaction rates are not used in determining the dissociations or exchange reactions, the new method produces rates which agree astonishingly well with the published rates derived from experiment. The results for gas properties and surface properties also agree well with the results produced by earlier DSMC models, equilibrium air calculations, and experiment.

  9. Mechanistic interpretation of glass reaction: Input to kinetic model development

    International Nuclear Information System (INIS)

    Bates, J.K.; Ebert, W.L.; Bradley, J.P.; Bourcier, W.L.

    1991-05-01

    Actinide-doped SRL 165 type glass was reacted in J-13 groundwater at 90 degree C for times up to 278 days. The reaction was characterized by both solution and solid analyses. The glass was seen to react nonstoichiometrically with preferred leaching of alkali metals and boron. High resolution electron microscopy revealed the formation of a complex layer structure which became separated from the underlying glass as the reaction progressed. The formation of the layer and its effect on continued glass reaction are discussed with respect to the current model for glass reaction used in the EQ3/6 computer simulation. It is concluded that the layer formed after 278 days is not protective and may eventually become fractured and generate particulates that may be transported by liquid water. 5 refs., 5 figs. , 3 tabs

  10. 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

  11. Modeling human behaviors and reactions under dangerous environment.

    Science.gov (United States)

    Kang, J; Wright, D K; Qin, S F; Zhao, Y

    2005-01-01

    This paper describes the framework of a real-time simulation system to model human behavior and reactions in dangerous environments. The system utilizes the latest 3D computer animation techniques, combined with artificial intelligence, robotics and psychology, to model human behavior, reactions and decision making under expected/unexpected dangers in real-time in virtual environments. The development of the system includes: classification on the conscious/subconscious behaviors and reactions of different people; capturing different motion postures by the Eagle Digital System; establishing 3D character animation models; establishing 3D models for the scene; planning the scenario and the contents; and programming within Virtools Dev. Programming within Virtools Dev is subdivided into modeling dangerous events, modeling character's perceptions, modeling character's decision making, modeling character's movements, modeling character's interaction with environment and setting up the virtual cameras. The real-time simulation of human reactions in hazardous environments is invaluable in military defense, fire escape, rescue operation planning, traffic safety studies, and safety planning in chemical factories, the design of buildings, airplanes, ships and trains. Currently, human motion modeling can be realized through established technology, whereas to integrate perception and intelligence into virtual human's motion is still a huge undertaking. The challenges here are the synchronization of motion and intelligence, the accurate modeling of human's vision, smell, touch and hearing, the diversity and effects of emotion and personality in decision making. There are three types of software platforms which could be employed to realize the motion and intelligence within one system, and their advantages and disadvantages are discussed.

  12. A model for reaction rates in turbulent reacting flows

    Science.gov (United States)

    Chinitz, W.; Evans, J. S.

    1984-01-01

    To account for the turbulent temperature and species-concentration fluctuations, a model is presented on the effects of chemical reaction rates in computer analyses of turbulent reacting flows. The model results in two parameters which multiply the terms in the reaction-rate equations. For these two parameters, graphs are presented as functions of the mean values and intensity of the turbulent fluctuations of the temperature and species concentrations. These graphs will facilitate incorporation of the model into existing computer programs which describe turbulent reacting flows. When the model was used in a two-dimensional parabolic-flow computer code to predict the behavior of an experimental, supersonic hydrogen jet burning in air, some improvement in agreement with the experimental data was obtained in the far field in the region near the jet centerline. Recommendations are included for further improvement of the model and for additional comparisons with experimental data.

  13. Advanced modeling of reaction cross sections for light nuclei

    International Nuclear Information System (INIS)

    Resler, D.A.

    1991-01-01

    The shell model/R-matrix technique of calculating nuclear reaction cross sections for light projectiles incident on light nuclei is discussed, particularly in the application of the technique to thermonuclear reactions. Details are presented on the computational methods for the shell model which display how easily the calculations can be performed. Results of the shell model/R-matrix technique are discussed as are some of the problems encountered in picking an appropriate nucleon-nucleon interaction for the large model spaces which must be used for current problems. The status of our work on developing an effective nucleon-nucleon interaction for use in large-basis shell model calculations is presented. This new interaction is based on a combination of global constraints and microscopic nuclear data. 23 refs., 6 figs., 2 tabs

  14. Model documentation Natural Gas Transmission and Distribution Model of the National Energy Modeling System. Volume 1

    International Nuclear Information System (INIS)

    1996-01-01

    The Natural Gas Transmission and Distribution Model (NGTDM) of the National Energy Modeling System is developed and maintained by the Energy Information Administration (EIA), Office of Integrated Analysis and Forecasting. This report documents the archived version of the NGTDM that was used to produce the natural gas forecasts presented in the Annual Energy Outlook 1996, (DOE/EIA-0383(96)). The purpose of this report is to provide a reference document for model analysts, users, and the public that defines the objectives of the model, describes its basic approach, and provides detail on the methodology employed. Previously this report represented Volume I of a two-volume set. Volume II reported on model performance, detailing convergence criteria and properties, results of sensitivity testing, comparison of model outputs with the literature and/or other model results, and major unresolved issues

  15. Model documentation Natural Gas Transmission and Distribution Model of the National Energy Modeling System. Volume 1

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1996-02-26

    The Natural Gas Transmission and Distribution Model (NGTDM) of the National Energy Modeling System is developed and maintained by the Energy Information Administration (EIA), Office of Integrated Analysis and Forecasting. This report documents the archived version of the NGTDM that was used to produce the natural gas forecasts presented in the Annual Energy Outlook 1996, (DOE/EIA-0383(96)). The purpose of this report is to provide a reference document for model analysts, users, and the public that defines the objectives of the model, describes its basic approach, and provides detail on the methodology employed. Previously this report represented Volume I of a two-volume set. Volume II reported on model performance, detailing convergence criteria and properties, results of sensitivity testing, comparison of model outputs with the literature and/or other model results, and major unresolved issues.

  16. Modeling truck traffic volume growth congestion.

    Science.gov (United States)

    2009-05-01

    Modeling of the statewide transportation system is an important element in understanding issues and programming of funds to thwart potential congestion. As Alabama grows its manufacturing economy, the number of heavy vehicles traversing its highways ...

  17. Modeling the Thiophene HDS reaction on a molecular level

    NARCIS (Netherlands)

    Diemann, E.; Weber, T.; Müller, A.

    1994-01-01

    The structure of MoS2/Al2O3 catalyst and the initial step of the hydrodesulfurization (HDS) reaction using an experimental model have been studied by in situ Raman-, infrared emission (IRE)-, inelastic electron tunneling (IET)-spectroscopy and thermal desorption measurements accompanied by molecular

  18. Spatial Economics Model Predicting Transport Volume

    Directory of Open Access Journals (Sweden)

    Lu Bo

    2016-10-01

    Full Text Available It is extremely important to predict the logistics requirements in a scientific and rational way. However, in recent years, the improvement effect on the prediction method is not very significant and the traditional statistical prediction method has the defects of low precision and poor interpretation of the prediction model, which cannot only guarantee the generalization ability of the prediction model theoretically, but also cannot explain the models effectively. Therefore, in combination with the theories of the spatial economics, industrial economics, and neo-classical economics, taking city of Zhuanghe as the research object, the study identifies the leading industry that can produce a large number of cargoes, and further predicts the static logistics generation of the Zhuanghe and hinterlands. By integrating various factors that can affect the regional logistics requirements, this study established a logistics requirements potential model from the aspect of spatial economic principles, and expanded the way of logistics requirements prediction from the single statistical principles to an new area of special and regional economics.

  19. Model of defect reactions and the influence of clustering in pulse-neutron-irradiated Si

    International Nuclear Information System (INIS)

    Myers, S. M.; Cooper, P. J.; Wampler, W. R.

    2008-01-01

    Transient reactions among irradiation defects, dopants, impurities, and carriers in pulse-neutron-irradiated Si were modeled taking into account the clustering of the primal defects in recoil cascades. Continuum equations describing the diffusion, field drift, and reactions of relevant species were numerically solved for a submicrometer spherical volume, within which the starting radial distributions of defects could be varied in accord with the degree of clustering. The radial profiles corresponding to neutron irradiation were chosen through pair-correlation-function analysis of vacancy and interstitial distributions obtained from the binary-collision code MARLOWE, using a spectrum of primary recoil energies computed for a fast-burst fission reactor. Model predictions of transient behavior were compared with a variety of experimental results from irradiated bulk Si, solar cells, and bipolar-junction transistors. The influence of defect clustering during neutron bombardment was further distinguished through contrast with electron irradiation, where the primal point defects are more uniformly dispersed

  20. Reaction

    African Journals Online (AJOL)

    abp

    19 oct. 2017 ... Reaction to Mohamed Said Nakhli et al. concerning the article: "When the axillary block remains the only alternative in a 5 year old child". .... Bertini L1, Savoia G, De Nicola A, Ivani G, Gravino E, Albani A et al ... 2010;7(2):101-.

  1. Biological modelling of fuzzy target volumes in 3D radiotherapy

    International Nuclear Information System (INIS)

    Levegruen, S.; Kampen, M. van; Waschek, T.; Engenhart, R.; Schlegel, W.

    1995-01-01

    Purpose/Objective: The outcome of each radiotherapy depends critically on the optimal choice of the target volume. The goal of the radiotherapist is to include all tumor spread at the same time as saving as much healthy tissue as possible. Even when the information of all imaging modalities is combined, the diagnostic techniques are not sensitive and specific enough to visualize all microscopic tumor cell spread. Due to this lack of information there is room for different interpretations concerning the extend of the target volume, leading to a fuzzy target volume. The aim of this work is to develop a model to score different target volume boundaries within the region of diagnostic uncertainty in terms of tumor control probability (TCP) and normal tissue complication probabilities (NTCP). Materials and Methods: In order to assess the region of diagnostic uncertainty, the radiotherapist defines interactively a minimal planning target volume that absolutely must be irradiated according to the diagnostic information available and a maximal planning target volume outside which no tumor cell spread is expected. For the NTCP calculation we use the Lyman 4 parameter model to estimate the response of an organ at risk to a uniform partial volume irradiation. The TCP calculation is based on the Poisson model of cell killing. The TCP estimation depends not only on volume, dose, clonogenic cell density and the α parameter of the linear quadratic model but also on the probability to find clonogenic cells in the considered volume. Inside the minimal PTV this probability is 1, outside the maximal PTV it is 0. Therefore all voxels inside the minimal PTV are assigned the value of 1 with respect to the target volume, all voxels outside the maximal PTV the value of 0. For voxels in the region of uncertainty in between, a 3D linear interpolation is performed. Here we assume the probability to follow the interpolated values. Starting with the minimal PTV, the expected gain in TCP and

  2. Mathematical models for volume rendering and neutron transport

    International Nuclear Information System (INIS)

    Max, N.

    1994-09-01

    This paper reviews several different models for light interaction with volume densities of absorbing, glowing, reflecting, or scattering material. They include absorption only, glow only, glow and absorption combined, single scattering of external illumination, and multiple scattering. The models are derived from differential equations, and illustrated on a data set representing a cloud. They are related to corresponding models in neutron transport. The multiple scattering model uses an efficient method to propagate the radiation which does not suffer from the ray effect

  3. Modifying conjoint methods to model managers' reactions to business environmental trends : an application to modeling retailer reactions to sales trends

    NARCIS (Netherlands)

    Oppewal, H.; Louviere, J.J.; Timmermans, H.J.P.

    2000-01-01

    This article proposes and demonstrates how conjoint methods can be adapted to allow the modeling of managerial reactions to various changes in economic and competitive environments and their effects on observed sales levels. Because in general micro-level data on strategic decision making over time

  4. KINETIC MODELS STUDY OF HYDRODESULPHURIZATION VACUUM DISTILLATE REACTION

    Directory of Open Access Journals (Sweden)

    AbdulMunem A. Karim

    2013-05-01

    Full Text Available    This study deals with  kinetics of hydrodesulphurization (HDS reaction of vacuum gas oil (611-833 K which was distillated from Kirkuk crude oil and which was obtained by blending the fractions, light vacuum gas oil (611 - 650 K, medium vacuum gas oil (650-690 K, heavy vacuum gas oil (690-727 K and very heavy vacuum gas oil (727-833 K.   The vacuum gas oil was hydrotreated on a commercial cobalt-molybdenum alumina catalyst presulfied at specified conditions in a laboratory trickle bed reactor. The reaction temperature range (583-643 K,liquid hourly space velocity range (1.5-3.75 h-1 and hydrogen pressure was kept constant at 3.5 MPa with hydrogen to oil ratio about 250 lt/lt.           The conversion results for desulphurization reaction appeared to obey the second order reaction. According to this model, the rate constants for desulphurization reaction were determined. Finally, the apparent activation energy (Ea, enthalpy of activation ( H* and entropy ( S* were calculated based on the values of rate constant (k2 and were equal 80.3792 KJ/mole, 75.2974 KJ/mole and 197.493 J/mole, respectively.

  5. Modelling biochemical reaction systems by stochastic differential equations with reflection.

    Science.gov (United States)

    Niu, Yuanling; Burrage, Kevin; Chen, Luonan

    2016-05-07

    In this paper, we gave a new framework for modelling and simulating biochemical reaction systems by stochastic differential equations with reflection not in a heuristic way but in a mathematical way. The model is computationally efficient compared with the discrete-state Markov chain approach, and it ensures that both analytic and numerical solutions remain in a biologically plausible region. Specifically, our model mathematically ensures that species numbers lie in the domain D, which is a physical constraint for biochemical reactions, in contrast to the previous models. The domain D is actually obtained according to the structure of the corresponding chemical Langevin equations, i.e., the boundary is inherent in the biochemical reaction system. A variant of projection method was employed to solve the reflected stochastic differential equation model, and it includes three simple steps, i.e., Euler-Maruyama method was applied to the equations first, and then check whether or not the point lies within the domain D, and if not perform an orthogonal projection. It is found that the projection onto the closure D¯ is the solution to a convex quadratic programming problem. Thus, existing methods for the convex quadratic programming problem can be employed for the orthogonal projection map. Numerical tests on several important problems in biological systems confirmed the efficiency and accuracy of this approach. Copyright © 2016 Elsevier Ltd. All rights reserved.

  6. An effective rate equation approach to reaction kinetics in small volumes: theory and application to biochemical reactions in nonequilibrium steady-state conditions.

    Science.gov (United States)

    Grima, R

    2010-07-21

    Chemical master equations provide a mathematical description of stochastic reaction kinetics in well-mixed conditions. They are a valid description over length scales that are larger than the reactive mean free path and thus describe kinetics in compartments of mesoscopic and macroscopic dimensions. The trajectories of the stochastic chemical processes described by the master equation can be ensemble-averaged to obtain the average number density of chemical species, i.e., the true concentration, at any spatial scale of interest. For macroscopic volumes, the true concentration is very well approximated by the solution of the corresponding deterministic and macroscopic rate equations, i.e., the macroscopic concentration. However, this equivalence breaks down for mesoscopic volumes. These deviations are particularly significant for open systems and cannot be calculated via the Fokker-Planck or linear-noise approximations of the master equation. We utilize the system-size expansion including terms of the order of Omega(-1/2) to derive a set of differential equations whose solution approximates the true concentration as given by the master equation. These equations are valid in any open or closed chemical reaction network and at both the mesoscopic and macroscopic scales. In the limit of large volumes, the effective mesoscopic rate equations become precisely equal to the conventional macroscopic rate equations. We compare the three formalisms of effective mesoscopic rate equations, conventional rate equations, and chemical master equations by applying them to several biochemical reaction systems (homodimeric and heterodimeric protein-protein interactions, series of sequential enzyme reactions, and positive feedback loops) in nonequilibrium steady-state conditions. In all cases, we find that the effective mesoscopic rate equations can predict very well the true concentration of a chemical species. This provides a useful method by which one can quickly determine the

  7. Morphological modeling of terrains and volume data

    CERN Document Server

    Comic, Lidija; Magillo, Paola; Iuricich, Federico

    2014-01-01

    This book describes the mathematical background behind discrete approaches to morphological analysis of scalar fields, with a focus on Morse theory and on the discrete theories due to Banchoff and Forman. The algorithms and data structures presented are used for terrain modeling and analysis, molecular shape analysis, and for analysis or visualization of sensor and simulation 3D data sets. It covers a variety of application domains including geography, geology, environmental sciences, medicine and biology. The authors classify the different approaches to morphological analysis which are all ba

  8. Limitations of the Weissler reaction as a model reaction for measuring the efficiency of hydrodynamic cavitation.

    Science.gov (United States)

    Morison, K R; Hutchinson, C A

    2009-01-01

    The Weissler reaction in which iodide is oxidised to a tri-iodide complex (I(3)(-)) has been widely used for measurement of the intensity of ultrasonic and hydrodynamic cavitation. It was used in this work to compare ultrasonic cavitation at 24 kHz with hydrodynamic cavitation using two different devices, one a venturi and the other a sudden expansion, operated up to 8.7 bar. Hydrodynamic cavitation had a maximum efficiency of about 5 x 10(-11) moles of I(3)(-) per joule of energy compared with the maximum of almost 8 x 10(-11) mol J(-1) for ultrasonic cavitation. Hydrodynamic cavitation was found to be most effective at 10 degrees C compared with 20 degrees C and 30 degrees C and at higher upstream pressures. However, it was found that in hydrodynamic conditions, even without cavitation, I(3)(-) was consumed at a rapid rate leading to an equilibrium concentration. It was concluded that the Weissler reaction was not a good model reaction for the assessment of the effectiveness of hydrodynamic cavitation.

  9. Improvement on reaction model for sodium-water reaction jet code and application analysis

    International Nuclear Information System (INIS)

    Itooka, Satoshi; Saito, Yoshinori; Okabe, Ayao; Fujimata, Kazuhiro; Murata, Shuuichi

    2000-03-01

    In selecting the reasonable DBL on steam generator (SG), it is necessary to improve analytical method for estimating the sodium temperature on failure propagation due to overheating. Improvement on sodium-water reaction (SWR) jet code (LEAP-JET ver.1.30) and application analysis to the water injection tests for confirmation of code propriety were performed. On the improvement of the code, a gas-liquid interface area density model was introduced to develop a chemical reaction model with a little dependence on calculation mesh size. The test calculation using the improved code (LEAP-JET ver.1.40) were carried out with conditions of the SWAT-3·Run-19 test and an actual scale SG. It is confirmed that the SWR jet behavior on the results and the influence to analysis result of a model are reasonable. For the application analysis to the water injection tests, water injection behavior and SWR jet behavior analyses on the new SWAT-1 (SWAT-1R) and SWAT-3 (SWAT-3R) tests were performed using the LEAP-BLOW code and the LEAP-JET code. In the application analysis of the LEAP-BLOW code, parameter survey study was performed. As the results, the condition of the injection nozzle diameter needed to simulate the water leak rate was confirmed. In the application analysis of the LEAP-JET code, temperature behavior of the SWR jet was investigated. (author)

  10. EMPIRE-II statistical model code for nuclear reaction calculations

    Energy Technology Data Exchange (ETDEWEB)

    Herman, M [International Atomic Energy Agency, Vienna (Austria)

    2001-12-15

    EMPIRE II is a nuclear reaction code, comprising various nuclear models, and designed for calculations in the broad range of energies and incident particles. A projectile can be any nucleon or Heavy Ion. The energy range starts just above the resonance region, in the case of neutron projectile, and extends up to few hundreds of MeV for Heavy Ion induced reactions. The code accounts for the major nuclear reaction mechanisms, such as optical model (SCATB), Multistep Direct (ORION + TRISTAN), NVWY Multistep Compound, and the full featured Hauser-Feshbach model. Heavy Ion fusion cross section can be calculated within the simplified coupled channels approach (CCFUS). A comprehensive library of input parameters covers nuclear masses, optical model parameters, ground state deformations, discrete levels and decay schemes, level densities, fission barriers (BARFIT), moments of inertia (MOMFIT), and {gamma}-ray strength functions. Effects of the dynamic deformation of a fast rotating nucleus can be taken into account in the calculations. The results can be converted into the ENDF-VI format using the accompanying code EMPEND. The package contains the full EXFOR library of experimental data. Relevant EXFOR entries are automatically retrieved during the calculations. Plots comparing experimental results with the calculated ones can be produced using X4TOC4 and PLOTC4 codes linked to the rest of the system through bash-shell (UNIX) scripts. The graphic user interface written in Tcl/Tk is provided. (author)

  11. An operator calculus for surface and volume modeling

    Science.gov (United States)

    Gordon, W. J.

    1984-01-01

    The mathematical techniques which form the foundation for most of the surface and volume modeling techniques used in practice are briefly described. An outline of what may be termed an operator calculus for the approximation and interpolation of functions of more than one independent variable is presented. By considering the linear operators associated with bivariate and multivariate interpolation/approximation schemes, it is shown how they can be compounded by operator multiplication and Boolean addition to obtain a distributive lattice of approximation operators. It is then demonstrated via specific examples how this operator calculus leads to practical techniques for sculptured surface and volume modeling.

  12. Numerical Simulation of Hydrogen Combustion: Global Reaction Model and Validation

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yun [School of Energy and Power Engineering, Xi’an Jiaotong University, Xi’an (China); Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, NY (United States); Liu, Yinhe, E-mail: yinheliu@mail.xjtu.edu.cn [School of Energy and Power Engineering, Xi’an Jiaotong University, Xi’an (China)

    2017-11-20

    Due to the complexity of modeling the combustion process in nuclear power plants, the global mechanisms are preferred for numerical simulation. To quickly perform the highly resolved simulations with limited processing resources of large-scale hydrogen combustion, a method based on thermal theory was developed to obtain kinetic parameters of global reaction mechanism of hydrogen–air combustion in a wide range. The calculated kinetic parameters at lower hydrogen concentration (C{sub hydrogen} < 20%) were validated against the results obtained from experimental measurements in a container and combustion test facility. In addition, the numerical data by the global mechanism (C{sub hydrogen} > 20%) were compared with the results by detailed mechanism. Good agreement between the model prediction and the experimental data was achieved, and the comparison between simulation results by the detailed mechanism and the global reaction mechanism show that the present calculated global mechanism has excellent predictable capabilities for a wide range of hydrogen–air mixtures.

  13. Numerical Simulation of Hydrogen Combustion: Global Reaction Model and Validation

    International Nuclear Information System (INIS)

    Zhang, Yun; Liu, Yinhe

    2017-01-01

    Due to the complexity of modeling the combustion process in nuclear power plants, the global mechanisms are preferred for numerical simulation. To quickly perform the highly resolved simulations with limited processing resources of large-scale hydrogen combustion, a method based on thermal theory was developed to obtain kinetic parameters of global reaction mechanism of hydrogen–air combustion in a wide range. The calculated kinetic parameters at lower hydrogen concentration (C hydrogen < 20%) were validated against the results obtained from experimental measurements in a container and combustion test facility. In addition, the numerical data by the global mechanism (C hydrogen > 20%) were compared with the results by detailed mechanism. Good agreement between the model prediction and the experimental data was achieved, and the comparison between simulation results by the detailed mechanism and the global reaction mechanism show that the present calculated global mechanism has excellent predictable capabilities for a wide range of hydrogen–air mixtures.

  14. Diabatic models with transferrable parameters for generalized chemical reactions

    International Nuclear Information System (INIS)

    Reimers, Jeffrey R; McKemmish, Laura K; McKenzie, Ross H; Hush, Noel S

    2017-01-01

    Diabatic models applied to adiabatic electron-transfer theory yield many equations involving just a few parameters that connect ground-state geometries and vibration frequencies to excited-state transition energies and vibration frequencies to the rate constants for electron-transfer reactions, utilizing properties of the conical-intersection seam linking the ground and excited states through the Pseudo Jahn-Teller effect. We review how such simplicity in basic understanding can also be obtained for general chemical reactions. The key feature that must be recognized is that electron-transfer (or hole transfer) processes typically involve one electron (hole) moving between two orbitals, whereas general reactions typically involve two electrons or even four electrons for processes in aromatic molecules. Each additional moving electron leads to new high-energy but interrelated conical-intersection seams that distort the shape of the critical lowest-energy seam. Recognizing this feature shows how conical-intersection descriptors can be transferred between systems, and how general chemical reactions can be compared using the same set of simple parameters. Mathematical relationships are presented depicting how different conical-intersection seams relate to each other, showing that complex problems can be reduced into an effective interaction between the ground-state and a critical excited state to provide the first semi-quantitative implementation of Shaik’s “twin state” concept. Applications are made (i) demonstrating why the chemistry of the first-row elements is qualitatively so different to that of the second and later rows, (ii) deducing the bond-length alternation in hypothetical cyclohexatriene from the observed UV spectroscopy of benzene, (iii) demonstrating that commonly used procedures for modelling surface hopping based on inclusion of only the first-derivative correction to the Born-Oppenheimer approximation are valid in no region of the chemical

  15. Diffusion-controlled reactions modeling in Geant4-DNA

    Energy Technology Data Exchange (ETDEWEB)

    Karamitros, M., E-mail: matkara@gmail.com [CNRS, IN2P3, CENBG, UMR 5797, F-33170 Gradignan (France); CNRS, INCIA, UMR 5287, F-33400 Talence (France); Luan, S. [University of New Mexico, Department of Computer Science, Albuquerque, NM (United States); Bernal, M.A. [Instituto de Física Gleb Wataghin, Universidade Estadual de Campinas, SP (Brazil); Allison, J. [Geant4 Associates International Ltd (United Kingdom); Baldacchino, G. [CEA Saclay, IRAMIS, LIDYL, Radiation Physical Chemistry Group, F-91191 Gif sur Yvette Cedex (France); CNRS, UMR3299, SIS2M, F-91191 Gif sur Yvette Cedex (France); Davidkova, M. [Nuclear Physics Institute of the ASCR, Prague (Czech Republic); Francis, Z. [Saint Joseph University, Faculty of Sciences, Department of Physics, Mkalles, Beirut (Lebanon); Friedland, W. [Helmholtz Zentrum München, German Research Center for Environmental Health, Institute of Radiation Protection, Ingolstädter Landstr. 1, 85764 Neuherberg (Germany); Ivantchenko, V. [Ecoanalytica, 119899 Moscow (Russian Federation); Geant4 Associates International Ltd (United Kingdom); Ivantchenko, A. [Geant4 Associates International Ltd (United Kingdom); Mantero, A. [SwHaRD s.r.l., via Buccari 9, 16153 Genova (Italy); Nieminem, P.; Santin, G. [ESA-ESTEC, 2200 AG Noordwijk (Netherlands); Tran, H.N. [Division of Nuclear Physics and Faculty of Applied Sciences, Ton Duc Thang University, Tan Phong Ward, District 7, Ho Chi Minh City (Viet Nam); Stepan, V. [CNRS, IN2P3, CENBG, UMR 5797, F-33170 Gradignan (France); Nuclear Physics Institute of the ASCR, Prague (Czech Republic); Incerti, S., E-mail: incerti@cenbg.in2p3.fr [CNRS, IN2P3, CENBG, UMR 5797, F-33170 Gradignan (France)

    2014-10-01

    Context Under irradiation, a biological system undergoes a cascade of chemical reactions that can lead to an alteration of its normal operation. There are different types of radiation and many competing reactions. As a result the kinetics of chemical species is extremely complex. The simulation becomes then a powerful tool which, by describing the basic principles of chemical reactions, can reveal the dynamics of the macroscopic system. To understand the dynamics of biological systems under radiation, since the 80s there have been on-going efforts carried out by several research groups to establish a mechanistic model that consists in describing all the physical, chemical and biological phenomena following the irradiation of single cells. This approach is generally divided into a succession of stages that follow each other in time: (1) the physical stage, where the ionizing particles interact directly with the biological material; (2) the physico-chemical stage, where the targeted molecules release their energy by dissociating, creating new chemical species; (3) the chemical stage, where the new chemical species interact with each other or with the biomolecules; (4) the biological stage, where the repairing mechanisms of the cell come into play. This article focuses on the modeling of the chemical stage. Method This article presents a general method of speeding-up chemical reaction simulations in fluids based on the Smoluchowski equation and Monte-Carlo methods, where all molecules are explicitly simulated and the solvent is treated as a continuum. The model describes diffusion-controlled reactions. This method has been implemented in Geant4-DNA. The keys to the new algorithm include: (1) the combination of a method to compute time steps dynamically with a Brownian bridge process to account for chemical reactions, which avoids costly fixed time step simulations; (2) a k–d tree data structure for quickly locating, for a given molecule, its closest reactants. The

  16. Toward the modeling of combustion reactions through discrete element method (DEM) simulations

    Science.gov (United States)

    Reis, Martina Costa; Alobaid, Falah; Wang, Yongqi

    2018-03-01

    In this work, the process of combustion of coal particles under turbulent regime in a high-temperature reaction chamber is modeled through 3D discrete element method (DEM) simulations. By assuming the occurrence of interfacial transport phenomena between the gas and solid phases, one investigates the influence of the physicochemical properties of particles on the rates of heterogeneous chemical reactions, as well as the influence of eddies present in the gas phase on the mass transport of reactants toward the coal particles surface. Moreover, by considering a simplistic chemical mechanism for the combustion process, thermochemical and kinetic parameters obtained from the simulations are employed to discuss some phenomenological aspects of the combustion process. In particular, the observed changes in the mass and volume of coal particles during the gasification and combustion steps are discussed by emphasizing the changes in the chemical structure of the coal. In addition to illustrate how DEM simulations can be used in the modeling of consecutive and parallel chemical reactions, this work also shows how heterogeneous and homogeneous chemical reactions become a source of mass and energy for the gas phase.

  17. Constraining statistical-model parameters using fusion and spallation reactions

    Directory of Open Access Journals (Sweden)

    Charity Robert J.

    2011-10-01

    Full Text Available The de-excitation of compound nuclei has been successfully described for several decades by means of statistical models. However, such models involve a large number of free parameters and ingredients that are often underconstrained by experimental data. We show how the degeneracy of the model ingredients can be partially lifted by studying different entrance channels for de-excitation, which populate different regions of the parameter space of the compound nucleus. Fusion reactions, in particular, play an important role in this strategy because they fix three out of four of the compound-nucleus parameters (mass, charge and total excitation energy. The present work focuses on fission and intermediate-mass-fragment emission cross sections. We prove how equivalent parameter sets for fusion-fission reactions can be resolved using another entrance channel, namely spallation reactions. Intermediate-mass-fragment emission can be constrained in a similar way. An interpretation of the best-fit IMF barriers in terms of the Wigner energies of the nascent fragments is discussed.

  18. Mathematical Model of Synthesis Catalyst with Local Reaction Centers

    Directory of Open Access Journals (Sweden)

    I. V. Derevich

    2017-01-01

    Full Text Available The article considers a catalyst granule with a porous ceramic passive substrate and point active centers on which an exothermic synthesis reaction occurs. A rate of the chemical reaction depends on the temperature according to the Arrhenius law. Heat is removed from the pellet surface in products of synthesis due to heat transfer. In our work we first proposed a model for calculating the steady-state temperature of a catalyst pellet with local reaction centers. Calculation of active centers temperature is based on the idea of self-consistent field (mean-field theory. At first, it is considered that powers of the reaction heat release at the centers are known. On the basis of the found analytical solution, which describes temperature distribution inside the granule, the average temperature of the reaction centers is calculated, which then is inserted in the formula for heat release. The resulting system of transcendental algebraic equations is transformed into a system of ordinary differential equations of relaxation type and solved numerically to achieve a steady-state value. As a practical application, the article considers a Fischer-Tropsch synthesis catalyst granule with active cobalt metallic micro-particles. Cobalt micro-particles are the centers of the exothermic reaction of hydrocarbons macromolecular synthesis. Synthesis occurs as a result of absorption of the components of the synthesis gas on metallic cobalt. The temperature distribution inside the granule for a single local center and reaction centers located on the same granule diameter is found. It was found that there is a critical temperature of reactor exceeding of which leads to significant local overheating of the centers - thermal explosion. The temperature distribution with the local reaction centers is qualitatively different from the granule temperature, calculated in the homogeneous approximation. It is shown that, in contrast to the homogeneous approximation, the

  19. Developed Hybrid Model for Propylene Polymerisation at Optimum Reaction Conditions

    Directory of Open Access Journals (Sweden)

    Mohammad Jakir Hossain Khan

    2016-02-01

    Full Text Available A statistical model combined with CFD (computational fluid dynamic method was used to explain the detailed phenomena of the process parameters, and a series of experiments were carried out for propylene polymerisation by varying the feed gas composition, reaction initiation temperature, and system pressure, in a fluidised bed catalytic reactor. The propylene polymerisation rate per pass was considered the response to the analysis. Response surface methodology (RSM, with a full factorial central composite experimental design, was applied to develop the model. In this study, analysis of variance (ANOVA indicated an acceptable value for the coefficient of determination and a suitable estimation of a second-order regression model. For better justification, results were also described through a three-dimensional (3D response surface and a related two-dimensional (2D contour plot. These 3D and 2D response analyses provided significant and easy to understand findings on the effect of all the considered process variables on expected findings. To diagnose the model adequacy, the mathematical relationship between the process variables and the extent of polymer conversion was established through the combination of CFD with statistical tools. All the tests showed that the model is an excellent fit with the experimental validation. The maximum extent of polymer conversion per pass was 5.98% at the set time period and with consistent catalyst and co-catalyst feed rates. The optimum conditions for maximum polymerisation was found at reaction temperature (RT 75 °C, system pressure (SP 25 bar, and 75% monomer concentration (MC. The hydrogen percentage was kept fixed at all times. The coefficient of correlation for reaction temperature, system pressure, and monomer concentration ratio, was found to be 0.932. Thus, the experimental results and model predicted values were a reliable fit at optimum process conditions. Detailed and adaptable CFD results were capable

  20. Forced thermal cycling of catalytic reactions: experiments and modelling

    DEFF Research Database (Denmark)

    Jensen, Søren; Olsen, Jakob Lind; Thorsteinsson, Sune

    2007-01-01

    Recent studies of catalytic reactions subjected to fast forced temperature oscillations have revealed a rate enhancement increasing with temperature oscillation frequency. We present detailed studies of the rate enhancement up to frequencies of 2.5 Hz. A maximum in the rate enhancement is observed...... at about 1 Hz. A model for the rate enhancement that includes the surface kinetics and the dynamic partial pressure variations in the reactor is introduced. The model predicts a levelling off of the rate enhancement with frequency at about 1 Hz. The experimentally observed decrease above 1 Hz is explained...

  1. 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)

  2. 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.

  3. Temporal validation for landsat-based volume estimation model

    Science.gov (United States)

    Renaldo J. Arroyo; Emily B. Schultz; Thomas G. Matney; David L. Evans; Zhaofei Fan

    2015-01-01

    Satellite imagery can potentially reduce the costs and time associated with ground-based forest inventories; however, for satellite imagery to provide reliable forest inventory data, it must produce consistent results from one time period to the next. The objective of this study was to temporally validate a Landsat-based volume estimation model in a four county study...

  4. A discrete model to study reaction-diffusion-mechanics systems.

    Science.gov (United States)

    Weise, Louis D; Nash, Martyn P; Panfilov, Alexander V

    2011-01-01

    This article introduces a discrete reaction-diffusion-mechanics (dRDM) model to study the effects of deformation on reaction-diffusion (RD) processes. The dRDM framework employs a FitzHugh-Nagumo type RD model coupled to a mass-lattice model, that undergoes finite deformations. The dRDM model describes a material whose elastic properties are described by a generalized Hooke's law for finite deformations (Seth material). Numerically, the dRDM approach combines a finite difference approach for the RD equations with a Verlet integration scheme for the equations of the mass-lattice system. Using this framework results were reproduced on self-organized pacemaking activity that have been previously found with a continuous RD mechanics model. Mechanisms that determine the period of pacemakers and its dependency on the medium size are identified. Finally it is shown how the drift direction of pacemakers in RDM systems is related to the spatial distribution of deformation and curvature effects.

  5. A discrete model to study reaction-diffusion-mechanics systems.

    Directory of Open Access Journals (Sweden)

    Louis D Weise

    Full Text Available This article introduces a discrete reaction-diffusion-mechanics (dRDM model to study the effects of deformation on reaction-diffusion (RD processes. The dRDM framework employs a FitzHugh-Nagumo type RD model coupled to a mass-lattice model, that undergoes finite deformations. The dRDM model describes a material whose elastic properties are described by a generalized Hooke's law for finite deformations (Seth material. Numerically, the dRDM approach combines a finite difference approach for the RD equations with a Verlet integration scheme for the equations of the mass-lattice system. Using this framework results were reproduced on self-organized pacemaking activity that have been previously found with a continuous RD mechanics model. Mechanisms that determine the period of pacemakers and its dependency on the medium size are identified. Finally it is shown how the drift direction of pacemakers in RDM systems is related to the spatial distribution of deformation and curvature effects.

  6. Early Life Stress-Related Elevations in Reaction Time Variability Are Associated with Brain Volume Reductions in HIV+ Adults

    Directory of Open Access Journals (Sweden)

    Uraina S. Clark

    2018-01-01

    Full Text Available There is burgeoning evidence that, among HIV+ adults, exposure to high levels of early life stress (ELS is associated with increased cognitive impairment as well as brain volume abnormalities and elevated neuropsychiatric symptoms. Currently, we have a limited understanding of the degree to which cognitive difficulties observed in HIV+ High-ELS samples reflect underlying neural abnormalities rather than increases in neuropsychiatric symptoms. Here, we utilized a behavioral marker of cognitive function, reaction time intra-individual variability (RT-IIV, which is sensitive to both brain volume reductions and neuropsychiatric symptoms, to elucidate the unique contributions of brain volume abnormalities and neuropsychiatric symptoms to cognitive difficulties in HIV+ High-ELS adults. We assessed the relation of RT-IIV to neuropsychiatric symptom levels and total gray and white matter volumes in 44 HIV+ adults (26 with high ELS. RT-IIV was examined during a working memory task. Self-report measures assessed current neuropsychiatric symptoms (depression, stress, post-traumatic stress disorder. Magnetic resonance imaging was used to quantify total gray and white matter volumes. Compared to Low-ELS participants, High-ELS participants exhibited elevated RT-IIV, elevated neuropsychiatric symptoms, and reduced gray and white matter volumes. Across the entire sample, RT-IIV was significantly associated with gray and white matter volumes, whereas significant associations with neuropsychiatric symptoms were not observed. In the High-ELS group, despite the presence of elevated neuropsychiatric symptom levels, brain volume reductions explained more than 13% of the variance in RT-IIV, whereas neuropsychiatric symptoms explained less than 1%. Collectively, these data provide evidence that, in HIV+ High-ELS adults, ELS-related cognitive difficulties (as indexed by RT-IIV exhibit strong associations with global brain volumes, whereas ELS-related elevations in

  7. Prediction of adverse drug reactions using decision tree modeling.

    Science.gov (United States)

    Hammann, F; Gutmann, H; Vogt, N; Helma, C; Drewe, J

    2010-07-01

    Drug safety is of great importance to public health. The detrimental effects of drugs not only limit their application but also cause suffering in individual patients and evoke distrust of pharmacotherapy. For the purpose of identifying drugs that could be suspected of causing adverse reactions, we present a structure-activity relationship analysis of adverse drug reactions (ADRs) in the central nervous system (CNS), liver, and kidney, and also of allergic reactions, for a broad variety of drugs (n = 507) from the Swiss drug registry. Using decision tree induction, a machine learning method, we determined the chemical, physical, and structural properties of compounds that predispose them to causing ADRs. The models had high predictive accuracies (78.9-90.2%) for allergic, renal, CNS, and hepatic ADRs. We show the feasibility of predicting complex end-organ effects using simple models that involve no expensive computations and that can be used (i) in the selection of the compound during the drug discovery stage, (ii) to understand how drugs interact with the target organ systems, and (iii) for generating alerts in postmarketing drug surveillance and pharmacovigilance.

  8. On quark model relations for hypercharge-exchange reactions

    International Nuclear Information System (INIS)

    Kluyver, J.C.; Blokzijl, R.; Massaro, G.G.G.; Wolters, G.F.; Grossmann, P.; Lamb, P.R.; Wells, J.

    1978-01-01

    Peripheral two-body reactions of the type K - p → M 0 + Λ, Σ 0 or Σ 0 (1385) are considered. Predictions based on the additive quark model and SU(6) baryon wave functions are tested against data on cross sections and polarisations for given momentum transfer. Data obtained in a high statistics experiment at 4.2 GeV/c K - momentum, as well as data from a large variety of other experiments are used. Highly significant violations of these predictions are observed in the data. These violations are shown to occur in a systematic fashion, according to which SU(6) must be relaxed, but the amplitude structure implied by additivity would remain valid. As an application an amplitude analysis for natural parity exchange reactions with M 0 = π, phi and rho respectively is performed, which determines a relative phase, which cannot be obtained in model-independent analysis. Also reactions with M 0 = delta or B are considered, and some implications for coupling constants are discussed. (Auth.)

  9. Radiolytic oxidation of propane: computer modeling of the reaction scheme

    International Nuclear Information System (INIS)

    Gupta, A.K.; Hanrahan, R.J.

    1991-01-01

    The oxidation of gaseous propane under gamma radiolysis was studied at 100 torr pressure and 25 o C, at oxygen pressures from 1 to 15 torr. Major oxygen-containing products and their G-values with 10% added oxygen are as follows: acetone, 0.98; i-propyl alcohol, 0.86; propionaldehyde, 0.43; n-propyl alcohol, 0.11; acrolein, 0.14; and allyl alcohol, 0.038. The formation of major oxygen-containing products was explained on the basis that the alkyl radicals combine with molecular oxygen to give peroxyl radicals; the peroxyl radicals react with one another to give alkoxyl radicals, which in turn react with one another to form carbonyl compounds and alcohols. The reaction scheme for the formation of major products was examined using computer modeling based on a mechanism involving 28 reactions. Yields could be brought into agreement with the data within experimental error in nearly all cases. (author)

  10. Reaction-diffusion modeling of hydrogen in beryllium

    Energy Technology Data Exchange (ETDEWEB)

    Wensing, Mirko; Matveev, Dmitry; Linsmeier, Christian [Forschungszentrum Juelich GmbH, Institut fuer Energie- und Klimaforschung - Plasmaphysik (Germany)

    2016-07-01

    Beryllium will be used as first-wall material for the future fusion reactor ITER as well as in the breeding blanket of DEMO. In both cases it is important to understand the mechanisms of hydrogen retention in beryllium. In earlier experiments with beryllium low-energy binding states of hydrogen were observed by thermal desorption spectroscopy (TDS) which are not yet well understood. Two candidates for these states are considered: beryllium-hydride phases within the bulk and surface effects. The retention of deuterium in beryllium is studied by a reaction rate approach using a coupled reaction diffusion system (CRDS)-model relying on ab initio data from density functional theory calculations (DFT). In this contribution we try to assess the influence of surface recombination.

  11. Quantum Chemical Modeling of Enzymatic Reactions: The Case of Decarboxylation.

    Science.gov (United States)

    Liao, Rong-Zhen; Yu, Jian-Guo; Himo, Fahmi

    2011-05-10

    We present a systematic study of the decarboxylation step of the enzyme aspartate decarboxylase with the purpose of assessing the quantum chemical cluster approach for modeling this important class of decarboxylase enzymes. Active site models ranging in size from 27 to 220 atoms are designed, and the barrier and reaction energy of this step are evaluated. To model the enzyme surrounding, homogeneous polarizable medium techniques are used with several dielectric constants. The main conclusion is that when the active site model reaches a certain size, the solvation effects from the surroundings saturate. Similar results have previously been obtained from systematic studies of other classes of enzymes, suggesting that they are of a quite general nature.

  12. Reactions of Lignin Model Compounds in Ionic Liquids

    Energy Technology Data Exchange (ETDEWEB)

    Holladay, John E.; Binder, Joseph B.; Gray, Michel J.; White, James F.; Zhang, Z. Conrad

    2009-09-15

    Lignin, a readily available form of biomass, awaits novel chemistry for converting it to valuable aromatic chemicals. Recent work has demonstrated that ionic liquids are excellent solvents for processing woody biomass and lignin. Seeking to exploit ionic liquids as media for depolymerization of lignin, we investigated reactions of lignin model compounds in these solvents. Using Brønsted acid catalysts in 1-ethyl-3-methylimidazolium triflate at moderate temperatures, we obtained up to 11.6% yield of the dealkylation product guaiacol from the model compound eugenol and cleaved phenethyl phenyl ether, a model for lignin ethers. Despite these successes, acid catalysis failed in dealkylation of the unsaturated model compound 4-ethylguaiacol and did not produce monomeric products from organosolv lignin, demonstrating that further work is required to understand the complex chemistry of lignin depolymerization.

  13. Students' Visualisation of Chemical Reactions--Insights into the Particle Model and the Atomic Model

    Science.gov (United States)

    Cheng, Maurice M. W.

    2018-01-01

    This paper reports on an interview study of 18 Grade 10-12 students' model-based reasoning of a chemical reaction: the reaction of magnesium and oxygen at the submicro level. It has been proposed that chemical reactions can be conceptualised using two models: (i) the "particle model," in which a reaction is regarded as the simple…

  14. A reaction-based paradigm to model reactive chemical transport in groundwater with general kinetic and equilibrium reactions

    International Nuclear Information System (INIS)

    Zhang, Fan; Yeh, Gour-Tsyh; Parker, Jack C.; Brooks, Scott C; Pace, Molly; Kim, Young Jin; Jardine, Philip M.; Watson, David B.

    2007-01-01

    This paper presents a reaction-based water quality transport model in subsurface flow systems. Transport of chemical species with a variety of chemical and physical processes is mathematically described by M. partial differential equations (PDEs). Decomposition via Gauss-Jordan column reduction of the reaction network transforms M. species reactive transport equations into two sets of equations: a set of thermodynamic equilibrium equations representing NE equilibrium reactions and a set of reactive transport equations of M-NE kinetic-variables involving no equilibrium reactions (a kinetic-variable is a linear combination of species). The elimination of equilibrium reactions from reactive transport equations allows robust and efficient numerical integration. The model solves the PDEs of kinetic-variables rather than individual chemical species, which reduces the number of reactive transport equations and simplifies the reaction terms in the equations. A variety of numerical methods are investigated for solving the coupled transport and reaction equations. Simulation comparisons with exact solutions were performed to verify numerical accuracy and assess the effectiveness of various numerical strategies to deal with different application circumstances. Two validation examples involving simulations of uranium transport in soil columns are presented to evaluate the ability of the model to simulate reactive transport with complex reaction networks involving both kinetic and equilibrium reactions

  15. A reaction-based paradigm to model reactive chemical transport in groundwater with general kinetic and equilibrium reactions.

    Science.gov (United States)

    Zhang, Fan; Yeh, Gour-Tsyh; Parker, Jack C; Brooks, Scott C; Pace, Molly N; Kim, Young-Jin; Jardine, Philip M; Watson, David B

    2007-06-16

    This paper presents a reaction-based water quality transport model in subsurface flow systems. Transport of chemical species with a variety of chemical and physical processes is mathematically described by M partial differential equations (PDEs). Decomposition via Gauss-Jordan column reduction of the reaction network transforms M species reactive transport equations into two sets of equations: a set of thermodynamic equilibrium equations representing N(E) equilibrium reactions and a set of reactive transport equations of M-N(E) kinetic-variables involving no equilibrium reactions (a kinetic-variable is a linear combination of species). The elimination of equilibrium reactions from reactive transport equations allows robust and efficient numerical integration. The model solves the PDEs of kinetic-variables rather than individual chemical species, which reduces the number of reactive transport equations and simplifies the reaction terms in the equations. A variety of numerical methods are investigated for solving the coupled transport and reaction equations. Simulation comparisons with exact solutions were performed to verify numerical accuracy and assess the effectiveness of various numerical strategies to deal with different application circumstances. Two validation examples involving simulations of uranium transport in soil columns are presented to evaluate the ability of the model to simulate reactive transport with complex reaction networks involving both kinetic and equilibrium reactions.

  16. Adverse reaction after hyaluronan injection for minimally invasive papilla volume augmentation

    DEFF Research Database (Denmark)

    Bertl, Kristina; Gotfredsen, Klaus; Jensen, Simon S

    2017-01-01

    or mucosal necrosis or any permanent damage. CONCLUSION: Most likely, water attraction over time by the highly hygroscopic HY, exerted progressively an external vascular compression and at least partial occlusion of neighbouring blood vessels. An infection or an allergic reaction seems unlikely, since all...

  17. Modeling surface area to volume effects on borosilicate glass dissolution

    International Nuclear Information System (INIS)

    Bourcier, W.L.; Ebert, W.L.; Feng, X.

    1992-11-01

    We simulated the reaction of SRL-131 glass with equilibrated J-13 water in order to investigate the effects of surface area to volume ratio (SA/V) on glass dissolution. We show that glass-fluid ion exchange causes solution pH to rise to progressively higher values as SA/V increases. Because the ion exchange is rapid relative to the duration of the glass dissolution experiment, the pH effect does not scale with (SA/V)*time. Experiments compared at the same (SA/V)*time value therefore have different pHs, with higher pHs at higher SA/V ratios. Both experimental data and our simulation results show similar trends of increasing reaction rate as a function of SA/V ratio when scaled to (SA/V)*time. Glasses which react in systems of differing SA/V ratio therefore follow different reaction paths and high SA/V ratios cannot be used to generate data which accurately scales to long time periods unless the ion exchange effect is taken into account. We suggest some simple test designs which enable more reliable high. SA/V accelerated tests

  18. A volume flexible inventory model with trapezoidal demand under inflation

    Directory of Open Access Journals (Sweden)

    kapil mehrotra

    2014-02-01

    Full Text Available Normal 0 false false false EN-US X-NONE X-NONE MicrosoftInternetExplorer4 Abstract   This article experiment. Further, the effects of different parameters are analysed by performing sensitivity analyses on the optimal policy. explores an economic production quantity model (EPQ model for deteriorating items with time-dependent demand following trapezoidal pattern taking the volume flexibility into account. We have also considered the inflation and time value of money. The solution of the model aims at determining the optimal production run-time in order to maximize the profit. The model is also illustrated by means of numerical

  19. Model for the radionuclide measurement of ascitic fluid volumes

    International Nuclear Information System (INIS)

    Kaplan, W.D.; Davis, M.A.; Uren, R.F.; Wisotsky, T.; LaTegola, M.

    1978-01-01

    Technetium-99m phytate colloids formed in vitro and in vivo were examined as radioindicators for estimation of the volume of third-space fluid in an ovarian ascites model using C3HeB/FeJ mice. In double-label experiments, the accuracy of the colloids for dilution analysis was found to be equal or superior to that of I-125 HSA. Sampling times 3 to 5 min after intraperitoneal administration were found to produce the best volume estimates. Four needle-stopcock assemblies inserted sequentially into the quadrants of the peritoneal cavity were used for administration and sampling of the radioindicators. The stopcocks could be closed to prevent leakage of ascitic fluid during the procedure. In contrast to radiolabeled albumin, Tc-99m phytate colloids have clinical use for simultaneous imaging of radiotracer migration to assess potential occlusion of diaphragmatic lymphatics by neoplastic cells, and for dilution analysis to estimate volume of ascitic fluid

  20. Development of a hip joint model for finite volume simulations.

    Science.gov (United States)

    Cardiff, P; Karač, A; FitzPatrick, D; Ivanković, A

    2014-01-01

    This paper establishes a procedure for numerical analysis of a hip joint using the finite volume method. Patient-specific hip joint geometry is segmented directly from computed tomography and magnetic resonance imaging datasets and the resulting bone surfaces are processed into a form suitable for volume meshing. A high resolution continuum tetrahedral mesh has been generated, where a sandwich model approach is adopted; the bones are represented as a stiffer cortical shells surrounding more flexible cancellous cores. Cartilage is included as a uniform thickness extruded layer and the effect of layer thickness is investigated. To realistically position the bones, gait analysis has been performed giving the 3D positions of the bones for the full gait cycle. Three phases of the gait cycle are examined using a finite volume based custom structural contact solver implemented in open-source software OpenFOAM.

  1. Prediction of bakery products nutritive value based on mathematical modeling of biochemical reactions

    Directory of Open Access Journals (Sweden)

    E. I. Ponomareva

    2013-01-01

    Full Text Available Researches are devoted to identifying changes in the chemical composition of whole-grain wheat bread during baking and to forecasting of food value of bakery products by mathematical modeling of biochemical transformations. The received model represents the invariant composition, considering speed of biochemical reactions at a batch of bakery products, and allowing conduct virtual experiments to develop new types of bread for various categories of the population, including athletes. The offered way of modeling of biochemical transformations at a stage of heat treatment allows to predict food value of bakery products, without spending funds for raw materials and large volume of experiment that will provide possibility of economy of material resources at a stage of development of new types of bakery products and possibility of production efficiency increase.

  2. Control volume based modelling of compressible flow in reciprocating machines

    DEFF Research Database (Denmark)

    Andersen, Stig Kildegård; Thomsen, Per Grove; Carlsen, Henrik

    2004-01-01

    , and multidimensional effects must be calculated using empirical correlations; correlations for steady state flow can be used as an approximation. A transformation that assumes ideal gas is presented for transforming equations for masses and energies in control volumes into the corresponding pressures and temperatures......An approach to modelling unsteady compressible flow that is primarily one dimensional is presented. The approach was developed for creating distributed models of machines with reciprocating pistons but it is not limited to this application. The approach is based on the integral form of the unsteady...... conservation laws for mass, energy, and momentum applied to a staggered mesh consisting of two overlapping strings of control volumes. Loss mechanisms can be included directly in the governing equations of models by including them as terms in the conservation laws. Heat transfer, flow friction...

  3. Modeling the reactions catalyzed by coenzyme B12-dependent enzymes.

    Science.gov (United States)

    Sandala, Gregory M; Smith, David M; Radom, Leo

    2010-05-18

    catalysis depends on a delicate energy balance. Radical-based enzyme reactions are often difficult to probe experimentally, so theoretical investigations have a particularly valuable role to play in their study. Our research demonstrates that a small-model approach can provide important and revealing insights into the mechanism of action of AdoCbl-dependent enzymes.

  4. Investigation of a Monte Carlo model for chemical reactions

    International Nuclear Information System (INIS)

    Hamm, R.N.; Turner, J.E.; Stabin, M.G.

    1998-01-01

    Monte Carlo computer simulations are in use at a number of laboratories for calculating time-dependent yields, which can be compared with experiments in the radiolysis of water. We report here on calculations to investigate the validity and consistency of the procedures used for simulating chemical reactions in our code, RADLYS. Model calculations were performed of the rate constants themselves. The rates thus determined showed an expected rapid decline over the first few hundred ps and a very gradual decline thereafter out to the termination of the calculations at 4.5 ns. Results are reported for different initial concentrations and numbers of reactive species. Generally, the calculated rate constants are smallest when the initial concentrations of the reactants are largest. It is found that inhomogeneities that quickly develop in the initial random spatial distribution of reactants persist in time as a result of subsequent chemical reactions, and thus conditions may poorly approximate those assumed from diffusion theory. We also investigated the reaction of a single species of one type placed among a large number of randomly distributed species of another type with which it could react. The distribution of survival times of the single species was calculated by using three different combinations of the diffusion constants for the two species, as is sometimes discussed in diffusion theory. The three methods gave virtually identical results. (orig.)

  5. Deuterium cluster model for low energy nuclear reactions (LENR)

    Science.gov (United States)

    Miley, George; Hora, Heinrich

    2007-11-01

    For studying the possible reactions of high density deuterons on the background of a degenerate electron gas, a summary of experimental observations resulted in the possibility of reactions in pm distance and more than ksec duration similar to the K-shell electron capture [1]. The essential reason was the screening of the deuterons by a factor of 14 based on the observations. Using the bosonic properties for a cluster formation of the deuterons and a model of compound nuclear reactions [2], the measured distribution of the resulting nuclei may be explained as known from the Maruhn-Greiner theory for fission. The local maximum of the distribution at the main minimum indicates the excited states of the compound nuclei during their intermediary state. This measured local maximum may be an independent proof for the deuteron clusters at LENR. [1] H. Hora, G.H. Miley et al. Physics Letters A175, 138 (1993) [2] H. Hora and G.H. Miley, APS March Meeting 2007, Program p. 116

  6. Reaction times to weak test lights. [psychophysics biological model

    Science.gov (United States)

    Wandell, B. A.; Ahumada, P.; Welsh, D.

    1984-01-01

    Maloney and Wandell (1984) describe a model of the response of a single visual channel to weak test lights. The initial channel response is a linearly filtered version of the stimulus. The filter output is randomly sampled over time. Each time a sample occurs there is some probability increasing with the magnitude of the sampled response - that a discrete detection event is generated. Maloney and Wandell derive the statistics of the detection events. In this paper a test is conducted of the hypothesis that the reaction time responses to the presence of a weak test light are initiated at the first detection event. This makes it possible to extend the application of the model to lights that are slightly above threshold, but still within the linear operating range of the visual system. A parameter-free prediction of the model proposed by Maloney and Wandell for lights detected by this statistic is tested. The data are in agreement with the prediction.

  7. BlenX-based compositional modeling of complex reaction mechanisms

    Directory of Open Access Journals (Sweden)

    Judit Zámborszky

    2010-02-01

    Full Text Available Molecular interactions are wired in a fascinating way resulting in complex behavior of biological systems. Theoretical modeling provides a useful framework for understanding the dynamics and the function of such networks. The complexity of the biological networks calls for conceptual tools that manage the combinatorial explosion of the set of possible interactions. A suitable conceptual tool to attack complexity is compositionality, already successfully used in the process algebra field to model computer systems. We rely on the BlenX programming language, originated by the beta-binders process calculus, to specify and simulate high-level descriptions of biological circuits. The Gillespie's stochastic framework of BlenX requires the decomposition of phenomenological functions into basic elementary reactions. Systematic unpacking of complex reaction mechanisms into BlenX templates is shown in this study. The estimation/derivation of missing parameters and the challenges emerging from compositional model building in stochastic process algebras are discussed. A biological example on circadian clock is presented as a case study of BlenX compositionality.

  8. Non-universal spreading exponents in a catalytic reaction model

    International Nuclear Information System (INIS)

    De Andrade, Marcelo F; Figueiredo, W

    2011-01-01

    We investigated the dependence of the spreading critical exponents and the ultimate survival probability exponent on the initial configuration of a nonequilibrium catalytic reaction model. The model considers the competitive reactions between two different monomers, A and B, where we take into account the energy couplings between nearest neighbor monomers, and the adsorption energies, as well as the temperature T of the catalyst. For each value of T the model shows distinct absorbing states, with different concentrations of the two monomers. Employing an epidemic analysis, we established the behavior of the spreading exponents as we started the Monte Carlo simulations with different concentrations of the monomers. The exponents were determined as a function of the initial concentration ρ A, ini of A monomers. We have also considered initial configurations with correlations for a fixed concentration of A monomers. From the determination of three spreading exponents, and the ultimate survival probability exponent, we checked the validity of the generalized hyperscaling relation for a continuous set of initial states, random and correlated, which are dependent on the temperature of the catalyst

  9. Use of nuclear reaction models in cross section calculations

    International Nuclear Information System (INIS)

    Grimes, S.M.

    1975-03-01

    The design of fusion reactors will require information about a large number of neutron cross sections in the MeV region. Because of the obvious experimental difficulties, it is probable that not all of the cross sections of interest will be measured. Current direct and pre-equilibrium models can be used to calculate non-statistical contributions to neutron cross sections from information available from charged particle reaction studies; these are added to the calculated statistical contribution. Estimates of the reliability of such calculations can be derived from comparisons with the available data. (3 tables, 12 figures) (U.S.)

  10. Alpha-transfer reactions and the pairing-vibration model

    International Nuclear Information System (INIS)

    Betts, R.R.

    1977-01-01

    The pairing-vibration model with isospin is extended to include α-transfer reactions. Selection rules and expressions for transition strengths are derived and compared with experimental results for A = 40--66 nuclei. The selection rules are found to be followed quite well in the examples studied. The systematics of ground-state transition strengths are qualitatively quite well reproduced although the quantitative agreement is poor. When the changing nature of the pairing quanta is incorporated using two-particle transfer data the agreement becomes quantitatively good. Evidence is presented for clustering other than that due to pairing in 40 Ca and 44 Ti

  11. Model documentation: Natural Gas Transmission and Distribution Model of the National Energy Modeling System; Volume 1

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1994-02-24

    The Natural Gas Transmission and Distribution Model (NGTDM) is a component of the National Energy Modeling System (NEMS) used to represent the domestic natural gas transmission and distribution system. NEMS is the third in a series of computer-based, midterm energy modeling systems used since 1974 by the Energy Information Administration (EIA) and its predecessor, the Federal Energy Administration, to analyze domestic energy-economy markets and develop projections. This report documents the archived version of NGTDM that was used to produce the natural gas forecasts used in support of the Annual Energy Outlook 1994, DOE/EIA-0383(94). The purpose of this report is to provide a reference document for model analysts, users, and the public that defines the objectives of the model, describes its basic design, provides detail on the methodology employed, and describes the model inputs, outputs, and key assumptions. It is intended to fulfill the legal obligation of the EIA to provide adequate documentation in support of its models (Public Law 94-385, Section 57.b.2). This report represents Volume 1 of a two-volume set. (Volume 2 will report on model performance, detailing convergence criteria and properties, results of sensitivity testing, comparison of model outputs with the literature and/or other model results, and major unresolved issues.) Subsequent chapters of this report provide: (1) an overview of the NGTDM (Chapter 2); (2) a description of the interface between the National Energy Modeling System (NEMS) and the NGTDM (Chapter 3); (3) an overview of the solution methodology of the NGTDM (Chapter 4); (4) the solution methodology for the Annual Flow Module (Chapter 5); (5) the solution methodology for the Distributor Tariff Module (Chapter 6); (6) the solution methodology for the Capacity Expansion Module (Chapter 7); (7) the solution methodology for the Pipeline Tariff Module (Chapter 8); and (8) a description of model assumptions, inputs, and outputs (Chapter 9).

  12. Modeling transport and reaction in an electric DC field

    Energy Technology Data Exchange (ETDEWEB)

    Arnerdal, K.; Neretnieks, I. [Dept. of Chemical Engineering and Technology, Royal Inst. of Tech. (Sweden)

    2001-07-01

    Remediation of contaminated soils from heavy metals can be accomplished by subjecting the soil to an electric DC field. In an electric field dissolved metals will move to either the cathode or the anode depending on their charges. During the course of remediation, precipitated and sorbed species will dissolve as the solute is depleted. Our previous remediation experiments on kaolinite soil and sandy loam show high remediation efficiency. In new experiments we studied the reaction and transport of copper in sand and sand/bentonite mixtures with a constant applied potential. For clays with high pH buffer capacity and cation exchange capacity the results were not satisfying, because of insufficient desorption of the metals from the clay. The parameters measured at different time intervals were potential gradient, current density, pH and metal concentration. We present a mathematical and numerical model that is used for interpretation of the results from the remediation experiments. The model uses electromigration and diffusion to describe the transport of heavy metals and other ions. The remediation experiments are supplemented by batch experiments used to assess the acid neutralisation capacity and sorption distribution coefficients at different pH's for the heavy metal ions. These are essential data needed for the modelling and can be used to assess if a remediation could be accomplished within reasonable time. The results show that the reaction data used to explain acid neutralisation capacity estimated in batch experiments can be used to model the main trends of the development of the current density and the potential profile. However the pH profile and the free copper concentration can not be modelled with this equilibrium description. (orig.)

  13. Reduction of Powerplex(®) Y23 reaction volume for genotyping buccal cell samples on FTA(TM) cards.

    Science.gov (United States)

    Raziel, Aliza; Dell'Ariccia-Carmon, Aviva; Zamir, Ashira

    2015-01-01

    PowerPlex(®) Y23 is a novel kit for Y-STR typing that includes new highly discriminating loci. The Israel DNA Database laboratory has recently adopted it for routine Y-STR analysis. This study examined PCR amplification from 1.2-mm FTA punch in reduced volumes of 5 and 10 μL. Direct amplification and washing of the FTA punches were examined in different PCR cycle numbers. One short robotically performed wash was found to improve the quality and the percent of profiles obtained. The optimal PCR cycle number was determined for 5 and 10 μL reaction volumes. The percent of obtained profiles, color balance, and reproducibility were examined. High-quality profiles were achieved in 90% and 88% of the samples amplified in 5 and 10 μL, respectively, in the first attempt. Volume reduction to 5 μL has a vast economic impact especially for DNA database laboratories. © 2014 American Academy of Forensic Sciences.

  14. Stepwise kinetic equilibrium models of quantitative polymerase chain reaction

    Directory of Open Access Journals (Sweden)

    Cobbs Gary

    2012-08-01

    Full Text Available Abstract Background Numerous models for use in interpreting quantitative PCR (qPCR data are present in recent literature. The most commonly used models assume the amplification in qPCR is exponential and fit an exponential model with a constant rate of increase to a select part of the curve. Kinetic theory may be used to model the annealing phase and does not assume constant efficiency of amplification. Mechanistic models describing the annealing phase with kinetic theory offer the most potential for accurate interpretation of qPCR data. Even so, they have not been thoroughly investigated and are rarely used for interpretation of qPCR data. New results for kinetic modeling of qPCR are presented. Results Two models are presented in which the efficiency of amplification is based on equilibrium solutions for the annealing phase of the qPCR process. Model 1 assumes annealing of complementary targets strands and annealing of target and primers are both reversible reactions and reach a dynamic equilibrium. Model 2 assumes all annealing reactions are nonreversible and equilibrium is static. Both models include the effect of primer concentration during the annealing phase. Analytic formulae are given for the equilibrium values of all single and double stranded molecules at the end of the annealing step. The equilibrium values are then used in a stepwise method to describe the whole qPCR process. Rate constants of kinetic models are the same for solutions that are identical except for possibly having different initial target concentrations. Analysis of qPCR curves from such solutions are thus analyzed by simultaneous non-linear curve fitting with the same rate constant values applying to all curves and each curve having a unique value for initial target concentration. The models were fit to two data sets for which the true initial target concentrations are known. Both models give better fit to observed qPCR data than other kinetic models present in the

  15. Stepwise kinetic equilibrium models of quantitative polymerase chain reaction.

    Science.gov (United States)

    Cobbs, Gary

    2012-08-16

    Numerous models for use in interpreting quantitative PCR (qPCR) data are present in recent literature. The most commonly used models assume the amplification in qPCR is exponential and fit an exponential model with a constant rate of increase to a select part of the curve. Kinetic theory may be used to model the annealing phase and does not assume constant efficiency of amplification. Mechanistic models describing the annealing phase with kinetic theory offer the most potential for accurate interpretation of qPCR data. Even so, they have not been thoroughly investigated and are rarely used for interpretation of qPCR data. New results for kinetic modeling of qPCR are presented. Two models are presented in which the efficiency of amplification is based on equilibrium solutions for the annealing phase of the qPCR process. Model 1 assumes annealing of complementary targets strands and annealing of target and primers are both reversible reactions and reach a dynamic equilibrium. Model 2 assumes all annealing reactions are nonreversible and equilibrium is static. Both models include the effect of primer concentration during the annealing phase. Analytic formulae are given for the equilibrium values of all single and double stranded molecules at the end of the annealing step. The equilibrium values are then used in a stepwise method to describe the whole qPCR process. Rate constants of kinetic models are the same for solutions that are identical except for possibly having different initial target concentrations. Analysis of qPCR curves from such solutions are thus analyzed by simultaneous non-linear curve fitting with the same rate constant values applying to all curves and each curve having a unique value for initial target concentration. The models were fit to two data sets for which the true initial target concentrations are known. Both models give better fit to observed qPCR data than other kinetic models present in the literature. They also give better estimates of

  16. In silico strain optimization by adding reactions to metabolic models.

    Science.gov (United States)

    Correia, Sara; Rocha, Miguel

    2012-07-24

    Nowadays, the concerns about the environment and the needs to increase the productivity at low costs, demand for the search of new ways to produce compounds with industrial interest. Based on the increasing knowledge of biological processes, through genome sequencing projects, and high-throughput experimental techniques as well as the available computational tools, the use of microorganisms has been considered as an approach to produce desirable compounds. However, this usually requires to manipulate these organisms by genetic engineering and/ or changing the enviromental conditions to make the production of these compounds possible. In many cases, it is necessary to enrich the genetic material of those microbes with hereologous pathways from other species and consequently adding the potential to produce novel compounds. This paper introduces a new plug-in for the OptFlux Metabolic Engineering platform, aimed at finding suitable sets of reactions to add to the genomes of selected microbes (wild type strain), as well as finding complementary sets of deletions, so that the mutant becomes able to overproduce compounds with industrial interest, while preserving their viability. The necessity of adding reactions to the metabolic model arises from existing gaps in the original model or motivated by the productions of new compounds by the organism. The optimization methods used are metaheuristics such as Evolutionary Algorithms and Simulated Annealing. The usefulness of this plug-in is demonstrated by a case study, regarding the production of vanillin by the bacterium E. coli.

  17. Modeling of Syngas Reactions and Hydrogen Generation Over Sulfides

    Energy Technology Data Exchange (ETDEWEB)

    Kamil Klier; Jeffery A. Spirko; Michael L. Neiman

    2002-09-17

    The objective of the research is to analyze pathways of reactions of hydrogen with oxides of carbon over sulfides, and to predict which characteristics of the sulfide catalyst (nature of metal, defect structure) give rise to the lowest barriers toward oxygenated hydrocarbon product. Reversal of these pathways entails the generation of hydrogen, which is also proposed for study. In this first year of study, adsorption reactions of H atoms and H{sub 2} molecules with MoS{sub 2}, both in molecular and solid form, have been modeled using high-level density functional theory. The geometries and strengths of the adsorption sites are described and the methods used in the study are described. An exposed MO{sup IV} species modeled as a bent MoS{sub 2} molecule is capable of homopolar dissociative chemisorption of H{sub 2} into a dihydride S{sub 2}MoH{sub 2}. Among the periodic edge structures of hexagonal MoS{sub 2}, the (1{bar 2}11) edge is most stable but still capable of dissociating H{sub 2}, while the basal plane (0001) is not. A challenging task of theoretically accounting for weak bonding of MoS{sub 2} sheets across the Van der Waals gap has been addressed, resulting in a weak attraction of 0.028 eV/MoS{sub 2} unit, compared to the experimental value of 0.013 eV/MoS{sub 2} unit.

  18. Geochemical controls on shale groundwaters: Results of reaction path modeling

    International Nuclear Information System (INIS)

    Von Damm, K.L.; VandenBrook, A.J.

    1989-03-01

    The EQ3NR/EQ6 geochemical modeling code was used to simulate the reaction of several shale mineralogies with different groundwater compositions in order to elucidate changes that may occur in both the groundwater compositions, and rock mineralogies and compositions under conditions which may be encountered in a high-level radioactive waste repository. Shales with primarily illitic or smectitic compositions were the focus of this study. The reactions were run at the ambient temperatures of the groundwaters and to temperatures as high as 250/degree/C, the approximate temperature maximum expected in a repository. All modeling assumed that equilibrium was achieved and treated the rock and water assemblage as a closed system. Graphite was used as a proxy mineral for organic matter in the shales. The results show that the presence of even a very small amount of reducing mineral has a large influence on the redox state of the groundwaters, and that either pyrite or graphite provides essentially the same results, with slight differences in dissolved C, Fe and S concentrations. The thermodynamic data base is inadequate at the present time to fully evaluate the speciation of dissolved carbon, due to the paucity of thermodynamic data for organic compounds. In the illitic cases the groundwaters resulting from interaction at elevated temperatures are acid, while the smectitic cases remain alkaline, although the final equilibrium mineral assemblages are quite similar. 10 refs., 8 figs., 15 tabs

  19. Mass transfer model for two-layer TBP oxidation reactions

    International Nuclear Information System (INIS)

    Laurinat, J.E.

    1994-01-01

    To prove that two-layer, TBP-nitric acid mixtures can be safely stored in the canyon evaporators, it must be demonstrated that a runaway reaction between TBP and nitric acid will not occur. Previous bench-scale experiments showed that, at typical evaporator temperatures, this reaction is endothermic and therefore cannot run away, due to the loss of heat from evaporation of water in the organic layer. However, the reaction would be exothermic and could run away if the small amount of water in the organic layer evaporates before the nitric acid in this layer is consumed by the reaction. Provided that there is enough water in the aqueous layer, this would occur if the organic layer is sufficiently thick so that the rate of loss of water by evaporation exceeds the rate of replenishment due to mixing with the aqueous layer. This report presents measurements of mass transfer rates for the mixing of water and butanol in two-layer, TBP-aqueous mixtures, where the top layer is primarily TBP and the bottom layer is comprised of water or aqueous salt solution. Mass transfer coefficients are derived for use in the modeling of two-layer TBP-nitric acid oxidation experiments. Three cases were investigated: (1) transfer of water into the TBP layer with sparging of both the aqueous and TBP layers, (2) transfer of water into the TBP layer with sparging of just the TBP layer, and (3) transfer of butanol into the aqueous layer with sparging of both layers. The TBP layer was comprised of 99% pure TBP (spiked with butanol for the butanol transfer experiments), and the aqueous layer was comprised of either water or an aluminum nitrate solution. The liquid layers were air sparged to simulate the mixing due to the evolution of gases generated by oxidation reactions. A plastic tube and a glass frit sparger were used to provide different size bubbles. Rates of mass transfer were measured using infrared spectrophotometers provided by SRTC/Analytical Development

  20. MODEL PERUBAHAN VOLUME KERIPIK BUAH SELAMA PROSES PENGGORENGAN SECARA VAKUM [Model for Volume Changes in Fruit Chips during Vacuum Frying

    Directory of Open Access Journals (Sweden)

    Jamaluddin1*

    2011-06-01

    Full Text Available Expansion and puffing are specific characteristics of fried products critical for consumer preferences. To obtain expanded and puffed dried products that fit well with consumer acceptance criteria, it is necessary to pay attention to the process conditions which change the raw material characteristics during frying. The important changes include volume and density ratio of the products during frying. Hypothetically, these changes are due to water vaporization and the decrease dry matter in the products. The objective of this research is to develop a mathematical model of volume and density ratio changes for jack fruit during vacuum frying as a function of water and starch content reductions. Samples were vacuum fried at 70–100OC and pressure of 80-90 kPa for 15–60 min. The parameters observed were volume and density as well as water and starch contents of samples before and after vacuum frying. The results showed that the developed model can be used to predict changes in volume and density ratio of jack fruit during vacuum frying.

  1. 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

  2. A Computational Model of Hydraulic Volume Displacement Drive

    Directory of Open Access Journals (Sweden)

    V. N. Pil'gunov

    2014-01-01

    Full Text Available The paper offers a computational model of industrial-purpose hydraulic drive with two hydraulic volume adjustable working chamber machines (pump and motor. Adjustable pump equipped with the pressure control unit can be run together with several adjustable hydraulic motors on the principle of three-phase hydraulic socket-outlet with high-pressure lines, drain, and drainage system. The paper considers the pressure-controlled hydrostatic transmission with hydraulic motor as an output link. It shows a possibility to create a saving hydraulic drive using a functional tie between the adjusting parameters of the pump and hydraulic motor through the pressure difference, torque, and angular rate of the hydraulic motor shaft rotation. The programmable logic controller can implement such tie. The Coulomb and viscous frictions are taken into consideration when developing a computational model of the hydraulic volume displacement drive. Discharge balance considers external and internal leakages in equivalent clearances of hydraulic machines, as well as compression loss volume caused by hydraulic fluid compressibility and deformation of pipe walls. To correct dynamic properties of hydraulic drive, the paper offers that in discharge balance are included the additional regulated external leakages in the open circuit of hydraulic drive and regulated internal leakages in the closed-loop circuit. Generalized differential equations having functional multipliers and multilinked nature have been obtained to describe the operation of hydraulic positioning and speed drive with two hydraulic volume adjustable working chamber machines. It is shown that a proposed computational model of hydraulic drive can be taken into consideration in development of LS («Load-Sensing» drives, in which the pumping pressure is tuned to the value required for the most loaded slave motor to overcome the load. Results attained can be used both in designing the industrial-purpose heavy

  3. Modelling and Simulation of Volume Controlled Mechanical Ventilation System

    Directory of Open Access Journals (Sweden)

    Yan Shi

    2014-01-01

    Full Text Available Volume controlled mechanical ventilation system is a typical time-delay system, which is applied to ventilate patients who cannot breathe adequately on their own. To illustrate the influences of key parameters of the ventilator on the dynamics of the ventilated respiratory system, this paper firstly derived a new mathematical model of the ventilation system; secondly, simulation and experimental results are compared to verify the mathematical model; lastly, the influences of key parameters of ventilator on the dynamics of the ventilated respiratory system are carried out. This study can be helpful in the VCV ventilation treatment and respiratory diagnostics.

  4. Development of modelling and forecasting in geology. (Volume 2)

    International Nuclear Information System (INIS)

    Seguin, J.J.; Fourniguet, J.; Peaudecerf, P.

    1990-01-01

    To access the long-term safety of radioactive waste disposal systems, validation of predictive models is essential and large efforts should be given to barriers, particularly geologic barriers. This work appears in the form of four volumes, the subject of the second part is described below. HERODE (calculation of relief altitude under erosion process from 0 to 100000 years) is a weathering and erosion computerized simulation. The model describes materials and rocks transport and also substratum weathering process. FORTRAN 77 is the software language. 31 figs., 6 tabs., 40 refs

  5. Radiolytic oxidation of propane: Computer modeling of the reaction scheme

    Science.gov (United States)

    Gupta, Avinash K.; Hanrahan, Robert J.

    The oxidation of gaseous propane under gamma radiolysis was studied at 100 torr pressure and 25°C, at oxygen pressures from 1 to 15 torr. Major oxygen-containing products and their G-values with 10% added oxygen are as follows: acetone, 0.98; i-propyl alcohol, 0.86; propionaldehyde, 0.43; n-propyl alcohol, 0.11; acrolein, 0.14; and allyl alcohol, 0.038. Minor products include i-butyl alcohol, t-amyl alcohol, n-butyl alcohol, n-amyl alcohol, and i-amyl alcohol. Small yields of i-hexyl alcohol and n-hexyl alcohol were also observed. There was no apparent difference in the G-values at pressures of 50, 100 and 150 torr. When the oxygen concentration was decreased below 5%, the yields of acetone, i-propyl alcohol, and n-propyl alcohol increased, the propionaldehyde yield decreased, and the yields of other products remained constant. The formation of major oxygen-containing products was explained on the basis that the alkyl radicals combine with molecular oxygen to give peroxyl radicals; the peroxyl radicals react with one another to give alkoxyl radicals, which in turn react with one another to form carbonyl compounds and alcohols. The reaction scheme for the formation of major products was examined using computer modeling based on a mechanism involving 28 reactions. Yields could be brought into agreement with the data within experimental error in nearly all cases.

  6. A multi-pathway model for photosynthetic reaction center

    International Nuclear Information System (INIS)

    Qin, M.; Shen, H. Z.; Yi, X. X.

    2016-01-01

    Charge separation occurs in a pair of tightly coupled chlorophylls at the heart of photosynthetic reaction centers of both plants and bacteria. Recently it has been shown that quantum coherence can, in principle, enhance the efficiency of a solar cell, working like a quantum heat engine. Here, we propose a biological quantum heat engine (BQHE) motivated by Photosystem II reaction center (PSII RC) to describe the charge separation. Our model mainly considers two charge-separation pathways which is more than that typically considered in the published literature. We explore how these cross-couplings increase the current and power of the charge separation and discuss the effects of multiple pathways in terms of current and power. The robustness of the BQHE against the charge recombination in natural PSII RC and dephasing induced by environments is also explored, and extension from two pathways to multiple pathways is made. These results suggest that noise-induced quantum coherence helps to suppress the influence of acceptor-to-donor charge recombination, and besides, nature-mimicking architectures with engineered multiple pathways for charge separations might be better for artificial solar energy devices considering the influence of environments.

  7. An Equilibrium-Based Model of Gas Reaction and Detonation

    International Nuclear Information System (INIS)

    Trowbridge, L.D.

    2000-01-01

    During gaseous diffusion plant operations, conditions leading to the formation of flammable gas mixtures may occasionally arise. Currently, these could consist of the evaporative coolant CFC-114 and fluorinating agents such as F2 and ClF3. Replacement of CFC-114 with a non-ozone-depleting substitute is planned. Consequently, in the future, the substitute coolant must also be considered as a potential fuel in flammable gas mixtures. Two questions of practical interest arise: (1) can a particular mixture sustain and propagate a flame if ignited, and (2) what is the maximum pressure that can be generated by the burning (and possibly exploding) gas mixture, should it ignite? Experimental data on these systems, particularly for the newer coolant candidates, are limited. To assist in answering these questions, a mathematical model was developed to serve as a tool for predicting the potential detonation pressures and for estimating the composition limits of flammability for these systems based on empirical correlations between gas mixture thermodynamics and flammability for known systems. The present model uses the thermodynamic equilibrium to determine the reaction endpoint of a reactive gas mixture and uses detonation theory to estimate an upper bound to the pressure that could be generated upon ignition. The model described and documented in this report is an extended version of related models developed in 1992 and 1999

  8. Modeling Studies of Inhomogeneity Effects during Laser Flash Photolysis Experiments: A Reaction-Diffusion Approach.

    Science.gov (United States)

    Dóka, Éva; Lente, Gábor

    2017-04-13

    This work presents a rigorous mathematical study of the effect of unavoidable inhomogeneities in laser flash photolysis experiments. There are two different kinds of inhomegenities: the first arises from diffusion, whereas the second one has geometric origins (the shapes of the excitation and detection light beams). Both of these are taken into account in our reported model, which gives rise to a set of reaction-diffusion type partial differential equations. These equations are solved by a specially developed finite volume method. As an example, the aqueous reaction between the sulfate ion radical and iodide ion is used, for which sufficiently detailed experimental data are available from an earlier publication. The results showed that diffusion itself is in general too slow to influence the kinetic curves on the usual time scales of laser flash photolysis experiments. However, the use of the absorbances measured (e.g., to calculate the molar absorption coefficients of transient species) requires very detailed mathematical consideration and full knowledge of the geometrical shapes of the excitation laser beam and the separate detection light beam. It is also noted that the usual pseudo-first-order approach to evaluating the kinetic traces can be used successfully even if the usual large excess condition is not rigorously met in the reaction cell locally.

  9. Theoretical intercomparison of multi-step direct reaction models and computational intercomparison of multi-step direct reaction models

    International Nuclear Information System (INIS)

    Koning, A.J.

    1992-08-01

    In recent years several statistical theories have been developed concerning multistep direct (MSD) nuclear reactions. In addition, dominant in applications is a whole class of semiclassical models that may be subsumed under the heading of 'generalized exciton models'. These are basically MSD-type extensions on top of compound-like concepts. In this report the relationship between their underlying statistical MSD-postulates is highlighted. A command framework is outlined that enables to generate the various MSD theories through assigning statistical properties to different parts of the nuclear Hamiltonian. Then it is shown that distinct forms of nuclear randomness are embodied in the mentioned theories. All these theories appear to be very similar at a qualitative level. In order to explain the high energy-tails and forward-peaked angular distribution typical for particles emitted in MSD reactions, it is imagined that the incident continuum particle stepwise looses its energy and direction in a sequence of collisions, thereby creating new particle-hole pairs in the target system. At each step emission may take place. The statistical aspect comes in because many continuum states are involved in the process. These are supposed to display chaotic behavior, the associated randomness assumption giving rise to important simplifications in the expression for MSD emission cross sections. This picture suggests that mentioned MSD models can be interpreted as a variant of essentially one and the same theory. However, this appears not to be the case. To show this usual MSD distinction within the composite reacting nucleus between the fast continuum particle and the residual interactions, the nucleons of the residual core are to be distinguished from those of the leading particle with the residual system. This distinction will turn out to be crucial to present analysis. 27 refs.; 5 figs.; 1 tab

  10. Filtration and Hydrogen Reaction Modeling in a Depleted Uranium Bed

    Energy Technology Data Exchange (ETDEWEB)

    Jung, Kwang Jin; Kim, Yean Jin; Ahn, Do Hee; Chung, Hong Suk [UST, Daejeon (Korea, Republic of); Kang, Hee Seok [KAERI, Daejeon (Korea, Republic of); Yun, Sei Hun [NFRI, Daejeon (Korea, Republic of)

    2016-05-15

    The storage and delivery system (SDS) stores the hydrogen isotopes and delivers them to the fuel injection system. Depleted uranium (DU) was chosen as a hydrogen isotope storage material. The hydrogen isotopes stored in the SDS are in the form of DU hydride confined in the primary and secondary containment within a glove box with an argon atmosphere. In this study, we performed a modeling study of the SDS. A modeling study is practically important because an experimental study requires comparatively more money and time. We estimated the hydrogen atomic ratio in DU hydride by two empirical equations we formulated. Two empirical equations are used to determine Pressure-Composition-Temperature (PCT) curves and the hydrogen atomic ratio in DU hydride. In addition, we present the effect of pressure and temperature in the hydriding and dehydriding. A modeling study of the SDS was performed in this study. It is practically important to save more money and time. The hydrogen atomic ratio in the DU hydride was estimated using two empirical equations. The two empirical equations are modified and reformulated to determine PCT curves and the hydrogen atomic ratio in DU hydride. All parameters that are required to solve two empirical equations are obtained from the experimental data. The derived parameters are utilized for the numerical simulations. In the numerical simulations, the effects of pressure and temperature on both the hydriding and dehydriding reaction rates are confirmed.

  11. Modeling of Cementitious Representative Volume Element with Additives

    Science.gov (United States)

    Shahzamanian, M. M.; Basirun, W. J.

    CEMHYD3D has been employed to simulate the representative volume element (RVE) of cementitious systems (Type I cement) containing fly ash (Class F) through a voxel-based finite element analysis (FEA) approach. Three-dimensional microstructures composed of voxels are generated for a heterogeneous cementitious material consisting of various constituent phases. The primary focus is to simulate a cementitious RVE containing fly ash and to present the homogenized macromechanical properties obtained from its analysis. Simple kinematic uniform boundary conditions as well as periodic boundary conditions were imposed on the RVE to obtain the principal and shear moduli. Our current work considers the effect of fly ash percentage on the elastic properties based on the mass and volume replacements. RVEs with lengths of 50, 100 and 200μm at different degrees of hydration are generated, and the elastic properties are modeled and simulated. In general, the elastic properties of a cementitious RVE with fly ash replacement for cement based on mass and volume differ from each other. Moreover, the finite element (FE) mesh density effect is studied. Results indicate that mechanical properties decrease with increasing mesh density.

  12. A Data-Driven Sparse-Learning Approach to Model Reduction in Chemical Reaction Networks

    OpenAIRE

    Harirchi, Farshad; Khalil, Omar A.; Liu, Sijia; Elvati, Paolo; Violi, Angela; Hero, Alfred O.

    2017-01-01

    In this paper, we propose an optimization-based sparse learning approach to identify the set of most influential reactions in a chemical reaction network. This reduced set of reactions is then employed to construct a reduced chemical reaction mechanism, which is relevant to chemical interaction network modeling. The problem of identifying influential reactions is first formulated as a mixed-integer quadratic program, and then a relaxation method is leveraged to reduce the computational comple...

  13. Volume Dynamics Propulsion System Modeling for Supersonics Vehicle Research

    Science.gov (United States)

    Kopasakis, George; Connolly, Joseph W.; Paxson, Daniel E.; Ma, Peter

    2010-01-01

    Under the NASA Fundamental Aeronautics Program the Supersonics Project is working to overcome the obstacles to supersonic commercial flight. The proposed vehicles are long slim body aircraft with pronounced aero-servo-elastic modes. These modes can potentially couple with propulsion system dynamics; leading to performance challenges such as aircraft ride quality and stability. Other disturbances upstream of the engine generated from atmospheric wind gusts, angle of attack, and yaw can have similar effects. In addition, for optimal propulsion system performance, normal inlet-engine operations are required to be closer to compressor stall and inlet unstart. To study these phenomena an integrated model is needed that includes both airframe structural dynamics as well as the propulsion system dynamics. This paper covers the propulsion system component volume dynamics modeling of a turbojet engine that will be used for an integrated vehicle Aero-Propulso-Servo-Elastic model and for propulsion efficiency studies.

  14. Finite volume model for two-dimensional shallow environmental flow

    Science.gov (United States)

    Simoes, F.J.M.

    2011-01-01

    This paper presents the development of a two-dimensional, depth integrated, unsteady, free-surface model based on the shallow water equations. The development was motivated by the desire of balancing computational efficiency and accuracy by selective and conjunctive use of different numerical techniques. The base framework of the discrete model uses Godunov methods on unstructured triangular grids, but the solution technique emphasizes the use of a high-resolution Riemann solver where needed, switching to a simpler and computationally more efficient upwind finite volume technique in the smooth regions of the flow. Explicit time marching is accomplished with strong stability preserving Runge-Kutta methods, with additional acceleration techniques for steady-state computations. A simplified mass-preserving algorithm is used to deal with wet/dry fronts. Application of the model is made to several benchmark cases that show the interplay of the diverse solution techniques.

  15. Chemical Reaction and Flow Modeling in Fullerene and Nanotube Production

    Science.gov (United States)

    Scott, Carl D.; Farhat, Samir; Greendyke, Robert B.

    2004-01-01

    The development of processes to produce fullerenes and carbon nanotubes has largely been empirical. Fullerenes were first discovered in the soot produced by laser ablation of graphite [1]and then in the soot of electric arc evaporated carbon. Techniques and conditions for producing larger and larger quantities of fullerenes depended mainly on trial and error empirical variations of these processes, with attempts to scale them up by using larger electrodes and targets and higher power. Various concepts of how fullerenes and carbon nanotubes were formed were put forth, but very little was done based on chemical kinetics of the reactions. This was mainly due to the complex mixture of species and complex nature of conditions in the reactors. Temperatures in the reactors varied from several thousand degrees Kelvin down to near room temperature. There are hundreds of species possible, ranging from atomic carbon to large clusters of carbonaceous soot, and metallic catalyst atoms to metal clusters, to complexes of metals and carbon. Most of the chemical kinetics of the reactions and the thermodynamic properties of clusters and complexes have only been approximated. In addition, flow conditions in the reactors are transient or unsteady, and three dimensional, with steep spatial gradients of temperature and species concentrations. All these factors make computational simulations of reactors very complex and challenging. This article addresses the development of the chemical reaction involved in fullerene production and extends this to production of carbon nanotubes by the laser ablation/oven process and by the electric arc evaporation process. In addition, the high-pressure carbon monoxide (HiPco) process is discussed. The article is in several parts. The first one addresses the thermochemical aspects of modeling; and considers the development of chemical rate equations, estimates of reaction rates, and thermodynamic properties where they are available. The second part

  16. Towards a lumped reaction model for future designer fuels

    Energy Technology Data Exchange (ETDEWEB)

    Vandersickel, A.; Wright, Y.M.; Boulouchos, K. [ETH Zurich, Aerothermochemistry and Combustion Systems Laboratory, Zurich (Switzerland). Inst. of Energy Technology

    2009-07-01

    The homogeneous charge compression ignition (HCCI) is one of the most promising engine processes to simultaneously reduce nitrogen oxide and soot emissions. However, its applicability is hindered by its relatively limited operating range. Designer fuels offer unique possibilities for tailoring evaporation and auto-ignition properties, offering a means to control and expand the HCCI operation range. The identification of HCCI relevant fuel properties as well as the definition of a new fuel index able to describe a fuels suitability for HCCI was required in order to develop such designer fuels. This paper discussed a numerical and experimental investigation of a large set of technical fuels covering a wide range of properties. The paper discussed mechanism development approaches, optimization of the lumped mechanism, and and results. Zheng's 7-step reaction mechanism was successfully coupled with a genetic optimization algorithm and fitted to n-heptane ignition delay data. It was concluded that the presented coupled approach could improve the predictive quality of the model and demonstrate that the Zheng model was sufficiently elaborate to emulate the influence of temperature, pressure, exhaust gas recirculation and lambda on ignition. 8 refs., 1 tab., 3 figs.

  17. Towards a lumped reaction model for future designer fuels

    International Nuclear Information System (INIS)

    Vandersickel, A.; Wright, Y.M.; Boulouchos, K.

    2009-01-01

    The homogeneous charge compression ignition (HCCI) is one of the most promising engine processes to simultaneously reduce nitrogen oxide and soot emissions. However, its applicability is hindered by its relatively limited operating range. Designer fuels offer unique possibilities for tailoring evaporation and auto-ignition properties, offering a means to control and expand the HCCI operation range. The identification of HCCI relevant fuel properties as well as the definition of a new fuel index able to describe a fuels suitability for HCCI was required in order to develop such designer fuels. This paper discussed a numerical and experimental investigation of a large set of technical fuels covering a wide range of properties. The paper discussed mechanism development approaches, optimization of the lumped mechanism, and and results. Zheng's 7-step reaction mechanism was successfully coupled with a genetic optimization algorithm and fitted to n-heptane ignition delay data. It was concluded that the presented coupled approach could improve the predictive quality of the model and demonstrate that the Zheng model was sufficiently elaborate to emulate the influence of temperature, pressure, exhaust gas recirculation and lambda on ignition. 8 refs., 1 tab., 3 figs.

  18. Modeling reaction histories to study chemical pathways in condensed phase detonation

    International Nuclear Information System (INIS)

    Scott Stewart, D.; Hernández, Alberto; Lee, Kibaek

    2016-01-01

    The estimation of pressure and temperature histories, which are required to understand chemical pathways in condensed phase explosives during detonation, is discussed. We argue that estimates made from continuum models, calibrated by macroscopic experiments, are essential to inform modern, atomistic-based reactive chemistry simulations at detonation pressures and temperatures. We present easy to implement methods for general equation of state and arbitrarily complex chemical reaction schemes that can be used to compute reactive flow histories for the constant volume, the energy process, and the expansion process on the Rayleigh line of a steady Chapman-Jouguet detonation. A brief review of state-of-the-art of two-component reactive flow models is given that highlights the Ignition and Growth model of Lee and Tarver [Phys. Fluids 23, 2362 (1980)] and the Wide-Ranging Equation of State model of Wescott, Stewart, and Davis [J. Appl. Phys. 98, 053514 (2005)]. We discuss evidence from experiments and reactive molecular dynamic simulations that motivate models that have several components, instead of the two that have traditionally been used to describe the results of macroscopic detonation experiments. We present simplified examples of a formulation for a hypothetical explosive that uses simple (ideal) equation of state forms and detailed comparisons. Then, we estimate pathways computed from two-component models of real explosive materials that have been calibrated with macroscopic experiments.

  19. Learned Helplessness: A Model to Understand and Overcome a Child's Extreme Reaction to Failure.

    Science.gov (United States)

    Balk, David

    1983-01-01

    The author reviews literature on childrens' reactions to perceived failure and offers "learned helplessness" as a model to explain why a child who makes a mistake gives up. Suggestions for preventing these reactions are given. (Author/JMK)

  20. Simulation and Statistical Inference of Stochastic Reaction Networks with Applications to Epidemic Models

    KAUST Repository

    Moraes, Alvaro

    2015-01-01

    Networks (SRNs), that are intended to describe the time evolution of interacting particle systems where one particle interacts with the others through a finite set of reaction channels. SRNs have been mainly developed to model biochemical reactions

  1. Cluster dynamics models of irradiation damage accumulation in ferritic iron. II. Effects of reaction dimensionality

    Energy Technology Data Exchange (ETDEWEB)

    Kohnert, Aaron A.; Wirth, Brian D. [University of Tennessee, Knoxville, Tennessee 37996-2300 (United States)

    2015-04-21

    The black dot damage features which develop in iron at low temperatures exhibit significant mobility during in situ irradiation experiments via a series of discrete, intermittent, long range hops. By incorporating this mobility into cluster dynamics models, the temperature dependence of such damage structures can be explained with a surprising degree of accuracy. Such motion, however, is one dimensional in nature. This aspect of the physics has not been fully considered in prior models. This article describes one dimensional reaction kinetics in the context of cluster dynamics and applies them to the black dot problem. This allows both a more detailed description of the mechanisms by which defects execute irradiation-induced hops while allowing a full examination of the importance of kinetic assumptions in accurately assessing the development of this irradiation microstructure. Results are presented to demonstrate whether one dimensional diffusion alters the dependence of the defect population on factors such as temperature and defect hop length. Finally, the size of interstitial loops that develop is shown to depend on the extent of the reaction volumes between interstitial clusters, as well as the dimensionality of these interactions.

  2. Modeling and analysis of liquid deuterium-water reactions

    International Nuclear Information System (INIS)

    Taleyarkhan, R.P.

    1995-01-01

    This Presentation highlights the following: Overview of LD 2 -water reactions their connections to research reactors with cold sources; some key features and ingredients of vapor explosions in general; Examination of results of 1970 experiment at Grenoble Nuclear Research Center; Thermodynamic evaluations of energetics of explosive LD 2 -D 2 O reactions. This presentation concentrates only on the technical aspects of LD 2 /LH 2 - water reactions; it is not intended to draw/imply safety-related conclusions for research reactors

  3. A comprehensive model to determine the effects of temperature and species fluctuations on reaction rates in turbulent reaction flows

    Science.gov (United States)

    Magnotti, F.; Diskin, G.; Matulaitis, J.; Chinitz, W.

    1984-01-01

    The use of silane (SiH4) as an effective ignitor and flame stabilizing pilot fuel is well documented. A reliable chemical kinetic mechanism for prediction of its behavior at the conditions encountered in the combustor of a SCRAMJET engine was calculated. The effects of hydrogen addition on hydrocarbon ignition and flame stabilization as a means for reduction of lengthy ignition delays and reaction times were studied. The ranges of applicability of chemical kinetic models of hydrogen-air combustors were also investigated. The CHARNAL computer code was applied to the turbulent reaction rate modeling.

  4. Simplified models of transport and reactions in conditions of CO2 storage in saline aquifers

    Science.gov (United States)

    Suchodolska, Katarzyna; Labus, Krzysztof

    2016-04-01

    Simple hydrogeochemical models may serve as tools of preliminary assessment of CO2 injection and sequestraton impact on the aquifer and cap-rocks. In order to create models of reaction and transport in conditions of CO2 injection and storage, the TOUGHREACT simulator, and the Geochemist's Workbench software were applied. The chemical composition of waters for kinetic transport models based on the water - rock equilibrium calculations. Analyses of reaction and transport of substances during CO2 injection and storage period were carried out in three scenarios: one-dimensional radial model, and two-dimensional model of CO2 injection and sequestration, and one-dimensional model of aquifer - cap-rock interface. Modeling was performed in two stages. The first one simulated the immediate changes in the aquifer and insulating rocks impacted by CO2 injection (100 days in case of reaction model and 30 years in transport and reaction model), the second - enabled assessment of long-term effects of sequestration (20000 years). Reactions' quality and progress were monitored and their effects on formation porosity and sequestration capacity in form of mineral, residual and free phase of CO2 were calculated. Calibration of numerical models (including precipitation of secondary minerals, and correction of kinetics parameters) describing the initial stage of injection, was based on the experimental results. Modeling allowed to evaluate the pore space saturation with gas, changes in the composition and pH of pore waters, relationships between porosity and permeability changes and crystallization or dissolution minerals. We assessed the temporal and spatial extent of crystallization processes, and the amount of carbonates trapping. CO2 in mineral form. The calculated sequestration capacity of analyzed formations reached n·100 kg/m3 for the: dissolved phase - CO(aq), gas phase - CO2(g) and mineral phase, but as much as 101 kg/m3 for the supercritical phase - SCCO2. Processes of gas

  5. Modeling non-adiabatic photoexcited reaction dynamics in condensed phases

    International Nuclear Information System (INIS)

    Coker, D.F.

    2003-01-01

    Reactions of photoexcited molecules, ions, and radicals in condensed phase environments involve non-adiabatic dynamics over coupled electronic surfaces. We focus on how local environmental symmetries can effect non-adiabatic coupling between excited electronic states and thus influence, in a possibly controllable way, the outcome of photo-excited reactions. Semi-classical and mixed quantum-classical non-adiabatic molecular dynamics methods, together with semi-empirical excited state potentials are used to probe the dynamical mixing of electronic states in different environments from molecular clusters, to simple liquids and solids, and photo-excited reactions in complex reaction environments such as zeolites

  6. Fixed site neutralization model programmer's manual. Volume 1

    International Nuclear Information System (INIS)

    Engi, D.; Chapman, L.; Judnick, W.; Blum, R.; Broegler, L.; Lenz, J.; Weinthraub, A.; Ballard, D.

    1979-12-01

    The Fixed Site Neutralization Model (FSNM) is a stochastic, time-stepped simulation of an engagement process whereby an adversary force attempts to steal or sabotage sensitive (e.g., nuclear) materials being guarded by a security force on a fixed site and a response force that is off-site. FSNM will assist regulatory bodies of the US Government in evaluating fixed site physical protection systems at various installations in a variety of scenarios. Most data input to the Fixed Site Neutralization Model are in binary form. The user's data are transformed into binary form by two supporting modules, the Data Preprocessor (DPP) and the Plex Preprocessor (PPP). Both preprocessors and the FSNM itself are written in FORTRAN. This volume of the program maintenance program contains: introduction, logic descriptions, PLEX data structure, PLEX records, dictionaries, and error conditions and comments

  7. Development of modelling and forecasting in geology (Volume 4)

    International Nuclear Information System (INIS)

    Courbouleix, S.; Colleau, A.; Defaut, B.; Fourniguet, J.; Peaudecerf, P.

    1990-01-01

    To access the long-term safety of radioactive waste disposal systems, validation of predictive models is essential and large efforts should be given to barriers, particularly geologic barriers. This work appears in the form of four volumes, the subject of the fourth part is described below. The purpose of this study is to find actual climates which can represent past climates in Europe, during Plio-Quaternary Palynology technics is the most adapted to restore ancient climates. A climatic index, Q n is defined as a function of yearly rainfalls, monthly extreme temperatures and aridity. A climatic diagram is built with climatic index Q n along X axis and a function of the yearly mean temperature along Y axis. This original method can ensure vegetation determination from climate and vice versa. Erosion and Weathering values may be determined after model calibration. 23 figs., 21 refs

  8. Hybrid models for chemical reaction networks: Multiscale theory and application to gene regulatory systems

    Science.gov (United States)

    Winkelmann, Stefanie; Schütte, Christof

    2017-09-01

    Well-mixed stochastic chemical kinetics are properly modeled by the chemical master equation (CME) and associated Markov jump processes in molecule number space. If the reactants are present in large amounts, however, corresponding simulations of the stochastic dynamics become computationally expensive and model reductions are demanded. The classical model reduction approach uniformly rescales the overall dynamics to obtain deterministic systems characterized by ordinary differential equations, the well-known mass action reaction rate equations. For systems with multiple scales, there exist hybrid approaches that keep parts of the system discrete while another part is approximated either using Langevin dynamics or deterministically. This paper aims at giving a coherent overview of the different hybrid approaches, focusing on their basic concepts and the relation between them. We derive a novel general description of such hybrid models that allows expressing various forms by one type of equation. We also check in how far the approaches apply to model extensions of the CME for dynamics which do not comply with the central well-mixed condition and require some spatial resolution. A simple but meaningful gene expression system with negative self-regulation is analysed to illustrate the different approximation qualities of some of the hybrid approaches discussed. Especially, we reveal the cause of error in the case of small volume approximations.

  9. Hybrid models for chemical reaction networks: Multiscale theory and application to gene regulatory systems.

    Science.gov (United States)

    Winkelmann, Stefanie; Schütte, Christof

    2017-09-21

    Well-mixed stochastic chemical kinetics are properly modeled by the chemical master equation (CME) and associated Markov jump processes in molecule number space. If the reactants are present in large amounts, however, corresponding simulations of the stochastic dynamics become computationally expensive and model reductions are demanded. The classical model reduction approach uniformly rescales the overall dynamics to obtain deterministic systems characterized by ordinary differential equations, the well-known mass action reaction rate equations. For systems with multiple scales, there exist hybrid approaches that keep parts of the system discrete while another part is approximated either using Langevin dynamics or deterministically. This paper aims at giving a coherent overview of the different hybrid approaches, focusing on their basic concepts and the relation between them. We derive a novel general description of such hybrid models that allows expressing various forms by one type of equation. We also check in how far the approaches apply to model extensions of the CME for dynamics which do not comply with the central well-mixed condition and require some spatial resolution. A simple but meaningful gene expression system with negative self-regulation is analysed to illustrate the different approximation qualities of some of the hybrid approaches discussed. Especially, we reveal the cause of error in the case of small volume approximations.

  10. Kinetic modelling of reactions in heated disaccharide-casein systems

    NARCIS (Netherlands)

    Brands, C.M.J.; Boekel, van M.A.J.S.

    2003-01-01

    The reactions occurring in disaccharide-casein reaction mixtures during heating at 120 degreesC and pH 6.8 were studied. The existence of two main degradation routes were established: (1) Isomerisation of the aldose sugars lactose and maltose in their ketose isomers lactulose and maltulose,

  11. Nonlinear variational models for reaction and diffusion systems

    International Nuclear Information System (INIS)

    Tanyi, G.E.

    1983-08-01

    There exists a natural metric w.r.t. which the density dependent diffusion operator is harmonic in the sense of Eells and Sampson. A physical corollary of this statement is the property that any two regular points on the orbit of a reaction or diffusion operator can be connected by a path along which the reaction rate is constant. (author)

  12. Unravelling the Maillard reaction network by multiresponse kinetic modelling

    NARCIS (Netherlands)

    Martins, S.I.F.S.

    2003-01-01

    The Maillard reaction is an important reaction in food industry. It is responsible for the formation of colour and aroma, as well as toxic compounds as the recent discovered acrylamide. The knowledge of kinetic parameters, such as rate constants and activation energy, is necessary to predict its

  13. Stability Analysis of a Reaction-Diffusion System Modeling Atherogenesis

    KAUST Repository

    Ibragimov, Akif

    2010-01-01

    This paper presents a linear, asymptotic stability analysis for a reaction-diffusionconvection system modeling atherogenesis, the initiation of atherosclerosis, as an inflammatory instability. Motivated by the disease paradigm articulated by Ross, atherogenesis is viewed as an inflammatory spiral with a positive feedback loop involving key cellular and chemical species interacting and reacting within the intimal layer of muscular arteries. The inflammatory spiral is initiated as an instability from a healthy state which is defined to be an equilibrium state devoid of certain key inflammatory markers. Disease initiation is studied through a linear, asymptotic stability analysis of a healthy equilibrium state. Various theorems are proved, giving conditions on system parameters guaranteeing stability of the health state, and a general framework is developed for constructing perturbations from a healthy state that exhibit blow-up, which are interpreted as corresponding to disease initiation. The analysis reveals key features that arterial geometry, antioxidant levels, and the source of inflammatory components (through coupled third-kind boundary conditions or through body sources) play in disease initiation. © 2010 Society for Industrial and Applied Mathematics.

  14. Evaluation of the AGCU Expressmarker 16 and 22 PCR Amplification Kits Using Biological Samples Applied to FTA Micro Cards in Reduced Volume Direct PCR Amplification Reactions

    Directory of Open Access Journals (Sweden)

    Samantha J Ogden

    2015-01-01

    Full Text Available This study evaluated the performance of the  Wuxi AGCU ScienTech Incorporation (HuiShan, Wuxi, China AGCU Expressmarker 16 (EX 16 and 22 (EX22 short tandem repeat (STR amplification kits in reduced reaction volumes using direct polymerase chain reaction (PCR amplification workflows. The commercially available PowerPlex® 21 (PP21 System (Promega, Wisconsin, USA, which follows similar direct workflows, was used as a reference. Anticoagulate blood applied to chemically impregnated  FTA TM Micro Cards (GE Healthcare UK Limited, Amersham Place, Little Chalfont, Buckinghamshire, HP7 9NA, UK was used to represent a complex biological sample. Allelic concordance, first-pass success rate, average peak heights, heterozygous peak height ratios (HPHRs, and intracolor and intercolor peak height balance were determined. In reduced volume PCR reactions, the performances of both the EX16 and EX22 STR amplification kits were comparable to that of the PP21 System. The level of performance was maintained at PCR reaction volumes, which are 40% of that recommended. The EX22 and PP21 System kits possess comparable overlapping genome coverage. This study evaluated the performance of the AGCU EX16 and EX22 STR amplification kits in reduced PCR reaction volumes using direct workflows in combination with whole blood applied to FTA TM Micro Cards. Allelic concordance, first-pass success rate, average peak heights, HPHRs, and intracolor and intercolor peak height balance were determined. A concordance analysis was completed that compared the performance of the EX16 and EX22 kits using human blood applied to FTA Micro Cards in combination with full, half, and reduced PCR reaction volumes. The PP21 System (Promega was used as a reference kit. Where appropriate, the distributions of data were assessed using the Shapiro-Wilk test. For normally-distributed data, statistics were calculated using analysis of variance (ANOVA and for nonparametric data the Wilcoxon

  15. A model for phase evolution and volume expansion in tube type Nb3Sn conductors

    Science.gov (United States)

    Xu, X.; Sumption, M. D.; Collings, E. W.

    2013-12-01

    In this work, an analytic model for phase formation and volume expansion during heat treatment in tube type Nb3Sn strands is presented. Tube type Nb3Sn conductors consist of Nb or Nb-Ta alloy tube with a simple Cu/Sn binary metal insert to form the basic subelement (filament). A number of these elements, each with an outer Cu jacket, are restacked to form a multifilamentary strand. The present tube type conductors, with 4.2 K, 12 T non-Cu critical current density (Jc) in the 2000-2500 A mm-2 range and effective subelement diameters (deff) in the 12-36 μm range, are of interest for a number of applications. During the reaction of typical tube type strands, the Sn-Cu becomes molten and reacts with the Nb tube first to form NbSn2, then Nb6Sn5. At later times in the reaction sequence, all of the NbSn2 and Nb6Sn5 is converted to Nb3Sn. Some of the Nb3Sn is formed by a Nb-Sn reaction and has a fine grain (FG) structure, while some is converted from Nb6Sn5, which results in a coarse grain (CG) region. The fractions of FG and CG A15 are important in determining the final conductor properties. In this work we develop an analytic model to predict the radial extents of the various phases, and in particular the final FG and CG fractions based on the starting Nb, Cu, and Sn amounts in the subelements. The model is then compared to experimental results and seen to give reasonable agreement. By virtue of this model we outline an approach to minimize the CG regions in tube type and PIT strands and maximize the final FG area fractions. Furthermore, the volume change during the various reaction stages was also studied. It is proposed that the Sn content in the Cu-Sn alloy has a crucial influence on the radial expansion.

  16. Comparison of Statistically Modeled Contaminated Soil Volume Estimates and Actual Excavation Volumes at the Maywood FUSRAP Site - 13555

    Energy Technology Data Exchange (ETDEWEB)

    Moore, James [U.S. Army Corps of Engineers - New York District 26 Federal Plaza, New York, New York 10278 (United States); Hays, David [U.S. Army Corps of Engineers - Kansas City District 601 E. 12th Street, Kansas City, Missouri 64106 (United States); Quinn, John; Johnson, Robert; Durham, Lisa [Argonne National Laboratory, Environmental Science Division 9700 S. Cass Ave., Argonne, Illinois 60439 (United States)

    2013-07-01

    As part of the ongoing remediation process at the Maywood Formerly Utilized Sites Remedial Action Program (FUSRAP) properties, Argonne National Laboratory (Argonne) assisted the U.S. Army Corps of Engineers (USACE) New York District by providing contaminated soil volume estimates for the main site area, much of which is fully or partially remediated. As part of the volume estimation process, an initial conceptual site model (ICSM) was prepared for the entire site that captured existing information (with the exception of soil sampling results) pertinent to the possible location of surface and subsurface contamination above cleanup requirements. This ICSM was based on historical anecdotal information, aerial photographs, and the logs from several hundred soil cores that identified the depth of fill material and the depth to bedrock under the site. Specialized geostatistical software developed by Argonne was used to update the ICSM with historical sampling results and down-hole gamma survey information for hundreds of soil core locations. The updating process yielded both a best guess estimate of contamination volumes and a conservative upper bound on the volume estimate that reflected the estimate's uncertainty. Comparison of model results to actual removed soil volumes was conducted on a parcel-by-parcel basis. Where sampling data density was adequate, the actual volume matched the model's average or best guess results. Where contamination was un-characterized and unknown to the model, the actual volume exceeded the model's conservative estimate. Factors affecting volume estimation were identified to assist in planning further excavations. (authors)

  17. Models for estimation of tree volume in the miombo woodlands of ...

    African Journals Online (AJOL)

    Volume of trees is an important parameter in forest management, but only volume models with limited geographical and tree size coverage have previously been developed for Tanzanian miombo woodlands. This study developed models for estimating total, merchantable stem and branches volume applicable for the entire ...

  18. INTRA/Mod3.2. Manual and Code Description. Volume I - Physical Modelling

    International Nuclear Information System (INIS)

    Andersson, Jenny; Edlund, O.; Hermann, J.; Johansson, Lise-Lotte

    1999-01-01

    The INTRA Manual consists of two volumes. Volume I of the manual is a thorough description of the code INTRA, the Physical modelling of INTRA and the ruling numerical methods and volume II, the User's Manual is an input description. This document, the Physical modelling of INTRA, contains code characteristics, integration methods and applications

  19. INTRA/Mod3.2. Manual and Code Description. Volume I - Physical Modelling

    Energy Technology Data Exchange (ETDEWEB)

    Andersson, Jenny; Edlund, O; Hermann, J; Johansson, Lise-Lotte

    1999-01-01

    The INTRA Manual consists of two volumes. Volume I of the manual is a thorough description of the code INTRA, the Physical modelling of INTRA and the ruling numerical methods and volume II, the User`s Manual is an input description. This document, the Physical modelling of INTRA, contains code characteristics, integration methods and applications

  20. Time scale and freeze-out volume in the Xe + Cu reaction at 45 MeV/u

    International Nuclear Information System (INIS)

    D'Agostino, M.; Bruno, M.; Gramegna, F.; Mastinu, P.F.; Milazzo, P.M.; Plagnol, E.; Vannini, G.

    1995-01-01

    Correlations between Intermediate Mass Fragments were measured for the reaction Xe + Cu at E/A = 45 MeV/u. The velocity correlation function for central 3-fold events, depleted at small values of the relative coordinate, as typical for fast decay processes, reflects the mutual Coulomb repulsion between the emitted fragments. From the comparisons between a significant number of experimental observables and the predictions of the Berlin Multifragmentation Model, it appears that the data are compatible with a simultaneous multifragment emission. (orig.)

  1. Simulation experiments for a large leak sodium-water reaction analysis. Volume 4. IHTS/relief system simulation tests

    International Nuclear Information System (INIS)

    Ploeger, D.W.

    1978-09-01

    Tests were performed in which a simplified 1/8-scale model of the intermediate heat transfer system and relief system of a LMFBR was subjected to a simulated sodium-water reaction in a steam generator. Pressures in the intermediate heat exchanger (IHX) and in the pipe were measured. The flow of water through the relief system was photographed and its velocity was measured. The forces on the relief system elbows resulting from the fluid flow were also measured. The tests were performed primarily to validate pulse propagation codes used for design and for direct use as design data

  2. Transport Properties of a Kinetic Model for Chemical Reactions without Barriers

    International Nuclear Information System (INIS)

    Alves, Giselle M.; Kremer, Gilberto M.; Soares, Ana Jacinta

    2011-01-01

    A kinetic model of the Boltzmann equation for chemical reactions without energy barrier is considered here with the aim of evaluating the reaction rate and characterizing the transport coefficient of shear viscosity for the reactive system. The Chapman-Enskog solution of the Boltzmann equation is used to compute the chemical reaction effects, in a flow regime for which the reaction process is close to the final equilibrium state. Some numerical results are provided illustrating that the considered chemical reaction without energy barrier can induce an appreciable influence on the reaction rate and on the transport coefficient of shear viscosity.

  3. Volume-based geometric modeling for radiation transport calculations

    International Nuclear Information System (INIS)

    Li, Z.; Williamson, J.F.

    1992-01-01

    Accurate theoretical characterization of radiation fields is a valuable tool in the design of complex systems, such as linac heads and intracavitary applicators, and for generation of basic dose calculation data that is inaccessible to experimental measurement. Both Monte Carlo and deterministic solutions to such problems require a system for accurately modeling complex 3-D geometries that supports ray tracing, point and segment classification, and 2-D graphical representation. Previous combinatorial approaches to solid modeling, which involve describing complex structures as set-theoretic combinations of simple objects, are limited in their ease of use and place unrealistic constraints on the geometric relations between objects such as excluding common boundaries. A new approach to volume-based solid modeling has been developed which is based upon topologically consistent definitions of boundary, interior, and exterior of a region. From these definitions, FORTRAN union, intersection, and difference routines have been developed that allow involuted and deeply nested structures to be described as set-theoretic combinations of ellipsoids, elliptic cylinders, prisms, cones, and planes that accommodate shared boundaries. Line segments between adjacent intersections on a trajectory are assigned to the appropriate region by a novel sorting algorithm that generalizes upon Siddon's approach. Two 2-D graphic display tools are developed to help the debugging of a given geometric model. In this paper, the mathematical basis of our system is described, it is contrasted to other approaches, and examples are discussed

  4. Model reduction of detailed-balanced reaction networks by clustering linkage classes

    NARCIS (Netherlands)

    Rao, Shodhan; Jayawardhana, Bayu; van der Schaft, Abraham; Findeisen, Rolf; Bullinger, Eric; Balsa-Canto, Eva; Bernaerts, Kristel

    2016-01-01

    We propose a model reduction method that involves sequential application of clustering of linkage classes and Kron reduction. This approach is specifically useful for chemical reaction networks with each linkage class having less number of reactions. In case of detailed balanced chemical reaction

  5. Reaction Wheel Disturbance Model Extraction Software, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — Reaction wheel disturbances are some of the largest sources of noise on sensitive telescopes. Such wheel-induced mechanical noises are not well characterized....

  6. Reaction Wheel Disturbance Model Extraction Software, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — Reaction wheel mechanical noise is one of the largest sources of disturbance forcing on space-based observatories. Such noise arises from mass imbalance, bearing...

  7. Development of modelling and forecasting in geology. (Volume 1)

    International Nuclear Information System (INIS)

    Afzali, H.; Fourniguet, J.; Peaudecerf, P.

    1990-01-01

    To assess the long-term safety of radioactive waste disposal systems, validation of predictive models is essential and large efforts should be given to barriers, particularly geologic barriers. This work appears in the form of four volumes, the subject of the first part is described below. Soils and rocks erosion depends upon climate, relief, lithology and human activities (deforesting). In the world, mechanical erosion is evaluated from 5 to 8 cm per 1000 years (mean denudation ratio). Rocks weathering solubilize chemical elements in the running water and rocks fracturation becomes more easily under erosion effects. Alteration front progress is 0.3-3 cm per 1000 years in temperate zones and 4-7 cm per 1000 years in tropical zones. 5 figs., 14 tabs., 80 refs

  8. Dynamic Modelling and Identification of Precipitation Reactions in Full-Scale WWTP

    DEFF Research Database (Denmark)

    Mbamba, Christian Kazadi; Tait, Stephan; Flores-Alsina, Xavier

    , this paper evaluates plant-wide modelling of precipitation reactions using a generic approach integrated within activated sludge and anaerobic models. Preliminary results of anaerobic digester sludge in batch system suggest that the model is able to simulate the dynamics of precipitation reactions. Kinetic...

  9. Chemical reaction networks as a model to describe UVC- and radiolytically-induced reactions of simple compounds.

    Science.gov (United States)

    Dondi, Daniele; Merli, Daniele; Albini, Angelo; Zeffiro, Alberto; Serpone, Nick

    2012-05-01

    When a chemical system is submitted to high energy sources (UV, ionizing radiation, plasma sparks, etc.), as is expected to be the case of prebiotic chemistry studies, a plethora of reactive intermediates could form. If oxygen is present in excess, carbon dioxide and water are the major products. More interesting is the case of reducing conditions where synthetic pathways are also possible. This article examines the theoretical modeling of such systems with random-generated chemical networks. Four types of random-generated chemical networks were considered that originated from a combination of two connection topologies (viz., Poisson and scale-free) with reversible and irreversible chemical reactions. The results were analyzed taking into account the number of the most abundant products required for reaching 50% of the total number of moles of compounds at equilibrium, as this may be related to an actual problem of complex mixture analysis. The model accounts for multi-component reaction systems with no a priori knowledge of reacting species and the intermediates involved if system components are sufficiently interconnected. The approach taken is relevant to an earlier study on reactions that may have occurred in prebiotic systems where only a few compounds were detected. A validation of the model was attained on the basis of results of UVC and radiolytic reactions of prebiotic mixtures of low molecular weight compounds likely present on the primeval Earth.

  10. A refined methodology for modeling volume quantification performance in CT

    Science.gov (United States)

    Chen, Baiyu; Wilson, Joshua; Samei, Ehsan

    2014-03-01

    The utility of CT lung nodule volume quantification technique depends on the precision of the quantification. To enable the evaluation of quantification precision, we previously developed a mathematical model that related precision to image resolution and noise properties in uniform backgrounds in terms of an estimability index (e'). The e' was shown to predict empirical precision across 54 imaging and reconstruction protocols, but with different correlation qualities for FBP and iterative reconstruction (IR) due to the non-linearity of IR impacted by anatomical structure. To better account for the non-linearity of IR, this study aimed to refine the noise characterization of the model in the presence of textured backgrounds. Repeated scans of an anthropomorphic lung phantom were acquired. Subtracted images were used to measure the image quantum noise, which was then used to adjust the noise component of the e' calculation measured from a uniform region. In addition to the model refinement, the validation of the model was further extended to 2 nodule sizes (5 and 10 mm) and 2 segmentation algorithms. Results showed that the magnitude of IR's quantum noise was significantly higher in structured backgrounds than in uniform backgrounds (ASiR, 30-50%; MBIR, 100-200%). With the refined model, the correlation between e' values and empirical precision no longer depended on reconstruction algorithm. In conclusion, the model with refined noise characterization relfected the nonlinearity of iterative reconstruction in structured background, and further showed successful prediction of quantification precision across a variety of nodule sizes, dose levels, slice thickness, reconstruction algorithms, and segmentation software.

  11. Chemical modeling of irreversible reactions in nuclear waste-water-rock systems

    International Nuclear Information System (INIS)

    Wolery, T.J.

    1981-02-01

    Chemical models of aqueous geochemical systems are usually built on the concept of thermodynamic equilibrium. Though many elementary reactions in a geochemical system may be close to equilibrium, others may not be. Chemical models of aqueous fluids should take into account that many aqueous redox reactions are among the latter. The behavior of redox reactions may critically affect migration of certain radionuclides, especially the actinides. In addition, the progress of reaction in geochemical systems requires thermodynamic driving forces associated with elementary reactions not at equilibrium, which are termed irreversible reactions. Both static chemical models of fluids and dynamic models of reacting systems have been applied to a wide spectrum of problems in water-rock interactions. Potential applications in nuclear waste disposal range from problems in geochemical aspects of site evaluation to those of waste-water-rock interactions. However, much further work in the laboratory and the field will be required to develop and verify such applications of chemical modeling

  12. Evaluation of Chemical Kinetic for Mathematics Model Reduction of Cadmium Reaction Rate, Constant and Reaction Orde in to Electrochemical Process

    International Nuclear Information System (INIS)

    Prayitno

    2007-01-01

    The experiment was reduction of cadmium rate with electrochemical influenced by time process, concentration, current strength and type of electrode plate. The aim of the experiment was to know the influence, mathematic model reduction of cadmium the reaction rate, reaction rate constant and reaction orde influenced by time process, concentration, current strength and type of electrode plate. Result of research indicate the time processing if using plate of copper electrode is during 30 minutes and using plate of aluminium electrode is during 20 minutes. Condition of strong current that used in process of electrochemical is only 0.8 ampere and concentration effective is 5.23 mg/l. The most effective type Al of electrode plate for reduction from waste and the efficiency of reduction is 98 %. (author)

  13. Modeling Approach for Estimating Co-Produced Water Volumes and Saltwater Disposal Volumes in Oklahoma

    Science.gov (United States)

    Murray, K. E.

    2016-12-01

    Management of produced fluids has become an important issue in Oklahoma because large volumes of saltwater are co-produced with oil and gas, and disposed into saltwater disposal wells at high rates. Petroleum production increased from 2009-2015, especially in central and north-central Oklahoma where the Mississippian and Hunton zones were redeveloped using horizontal wells and dewatering techniques that have led to a disproportional increase in produced water volumes. Improved management of co-produced water, including desalination for beneficial reuse and decreased saltwater disposal volumes, is only possible if spatial and temporal trends can be defined and related to the producing zones. It is challenging to quantify the volumes of co-produced water by region or production zone because co-produced water volumes are generally not reported. Therefore, the goal of this research is to estimate co-produced water volumes for 2008-present with an approach that can be replicated as petroleum production shifts to other regions. Oil and gas production rates from subsurface zones were multiplied by ratios of H2O:oil and H2O:gas for the respective zones. Initial H2O:oil and H2O:gas ratios were adjusted/calibrated, by zone, to maximize correlation of county-scale produced H2O estimates versus saltwater disposal volumes from 2013-2015. These calibrated ratios were then used to compute saltwater disposal volumes from 2008-2012 because of apparent data gaps in reported saltwater disposal volumes during that timeframe. This research can be used to identify regions that have the greatest need for produced water treatment systems. The next step in management of produced fluids is to explore optimal energy-efficient strategies that reduce deleterious effects.

  14. Modeled Urea Distribution Volume and Mortality in the HEMO Study

    Science.gov (United States)

    Greene, Tom; Depner, Thomas A.; Levin, Nathan W.; Chertow, Glenn M.

    2011-01-01

    Summary Background and objectives In the Hemodialysis (HEMO) Study, observed small decreases in achieved equilibrated Kt/Vurea were noncausally associated with markedly increased mortality. Here we examine the association of mortality with modeled volume (Vm), the denominator of equilibrated Kt/Vurea. Design, setting, participants, & measurements Parameters derived from modeled urea kinetics (including Vm) and blood pressure (BP) were obtained monthly in 1846 patients. Case mix–adjusted time-dependent Cox regressions were used to relate the relative mortality hazard at each time point to Vm and to the change in Vm over the preceding 6 months. Mixed effects models were used to relate Vm to changes in intradialytic systolic BP and to other factors at each follow-up visit. Results Mortality was associated with Vm and change in Vm over the preceding 6 months. The association between change in Vm and mortality was independent of vascular access complications. In contrast, mortality was inversely associated with V calculated from anthropometric measurements (Vant). In case mix–adjusted analysis using Vm as a time-dependent covariate, the association of mortality with Vm strengthened after statistical adjustment for Vant. After adjustment for Vant, higher Vm was associated with slightly smaller reductions in intradialytic systolic BP and with risk factors for mortality including recent hospitalization and reductions in serum albumin concentration and body weight. Conclusions An increase in Vm is a marker for illness and mortality risk in hemodialysis patients. PMID:21511841

  15. Alligator Rivers Analogue project. Hydrogeological modelling. Final Report - Volume 6

    International Nuclear Information System (INIS)

    Townley, L.R.; Trefry, M.G.; Barr, A.D.; Braumiller, S.

    1992-01-01

    This volume describes hydrogeological modelling carried out as part of the Alligator Rivers Analogue Project. Hydrogeology has played a key integrating role in the Project, largely because water movement is believed to have controlled the evolution of the Koongarra uranium Orebody and therefore affects field observations of all types at all scales. Aquifer testing described uses the concept of transmissivity in its interpretation of aquifer response to pumping. The concept of an aquifer, a layer transmitting significant quantities of water in a mainly horizontal direction, seems hard to accept in an environment as heterogeneous as that at Koongarra. But modelling of aquifers both in one dimension and two dimensionally in plan has contributed significantly to our understanding of the site. A one-dimensional model with three layers (often described as a quasi two dimensional model) was applied to flow between the Fault and Koongarra Creek. Being a transient model, this model was able to show that reverse flows can indeed occur back towards the Fault, but only if there is distributed recharge over the orebody as well as a mechanism for the Fault, or a region near the Fault, to remove water from the simulated cross-section. The model also showed clearly that the response of the three-layered system, consisting of a highly weathered zone, a fractured transmissive zone and a less conductive lower schist zone, is governed mainly by the transmissivity and storage coefficient of the middle layer. The storage coefficient of the higher layer has little effect. A two-dimensional model in plan used a description of anisotropy to show that reverse flows can also occur even without a conducting Fault. Modelling of a three-dimensional region using discrete fractures showed that it is certainly possible to simulate systems like that observed at Koongarra, but that large amounts of data are probably needed to obtain realistic descriptions of the fracture networks. Inverse modelling

  16. Alligator Rivers Analogue project. Hydrogeological modelling. Final Report - Volume 6

    Energy Technology Data Exchange (ETDEWEB)

    Townley, L R; Trefry, M G; Barr, A D [CSIRO Div of Water Resources, PO Wembley, WA (Australia); Braumiller, S [Univ of Arizona, Tucson, AZ (United States). Dept of Hydrology and Water Resources; Kawanishi, M [Central Research Institute of Electric Power Industry, Abiko-Shi, Chiba-Ken (Japan); and others

    1993-12-31

    This volume describes hydrogeological modelling carried out as part of the Alligator Rivers Analogue Project. Hydrogeology has played a key integrating role in the Project, largely because water movement is believed to have controlled the evolution of the Koongarra uranium Orebody and therefore affects field observations of all types at all scales. Aquifer testing described uses the concept of transmissivity in its interpretation of aquifer response to pumping. The concept of an aquifer, a layer transmitting significant quantities of water in a mainly horizontal direction, seems hard to accept in an environment as heterogeneous as that at Koongarra. But modelling of aquifers both in one dimension and two dimensionally in plan has contributed significantly to our understanding of the site. A one-dimensional model with three layers (often described as a quasi two dimensional model) was applied to flow between the Fault and Koongarra Creek. Being a transient model, this model was able to show that reverse flows can indeed occur back towards the Fault, but only if there is distributed recharge over the orebody as well as a mechanism for the Fault, or a region near the Fault, to remove water from the simulated cross-section. The model also showed clearly that the response of the three-layered system, consisting of a highly weathered zone, a fractured transmissive zone and a less conductive lower schist zone, is governed mainly by the transmissivity and storage coefficient of the middle layer. The storage coefficient of the higher layer has little effect. A two-dimensional model in plan used a description of anisotropy to show that reverse flows can also occur even without a conducting Fault. Modelling of a three-dimensional region using discrete fractures showed that it is certainly possible to simulate systems like that observed at Koongarra, but that large amounts of data are probably needed to obtain realistic descriptions of the fracture networks. Inverse modelling

  17. A variable reaction rate model for chlorine decay in drinking water due to the reaction with dissolved organic matter.

    Science.gov (United States)

    Hua, Pei; Vasyukova, Ekaterina; Uhl, Wolfgang

    2015-05-15

    A second order kinetic model for simulating chlorine decay in bulk water due to the reaction with dissolved organic matter (DOM) was developed. It takes into account the decreasing reactivity of dissolved organic matter using a variable reaction rate coefficient (VRRC) which decreases with an increasing conversion. The concentration of reducing species is surrogated by the maximum chlorine demand. Temperature dependency, respectively, is described by the Arrhenius-relationship. The accuracy and adequacy of the proposed model to describe chlorine decay in bulk water were evaluated and shown for very different waters and different conditions such as water mixing or rechlorination by applying statistical tests. It is thus very well suited for application in water quality modeling for distribution systems. Copyright © 2015 Elsevier Ltd. All rights reserved.

  18. Photonuclear reactions in the GNASH code: Benchmarking model calculations for reactions on lead up to 140 MeV

    International Nuclear Information System (INIS)

    Chadwick, M.B.; Young, P.G.

    1994-08-01

    The authors have developed the GNASH code to include photonuclear reactions for incident energies up to 140 MeV. Photoabsorption is modeled through the giant resonance at the lower energies, and the quasideuteron mechanism at the higher energies, and the angular momentum coupling of the incident photon to the target is properly accounted for. After the initial interaction, primary and multiple preequilibrium emission of fast particles can occur before compound nucleus decay from the equilibrated compound nucleus. The angular distributions from compound nucleus decay are taken as isotropic, and those from preequilibrium emission (which they obtain from a phase-space model which conserves momentum) are forward-peaked. To test the new modeling they apply the code to calculate photonuclear reactions on 208 Pb for incident energies up to 140 MeV

  19. Maintenance Personnel Performance Simulation (MAPPS) model: description of model content, structure, and sensitivity testing. Volume 2

    International Nuclear Information System (INIS)

    Siegel, A.I.; Bartter, W.D.; Wolf, J.J.; Knee, H.E.

    1984-12-01

    This volume of NUREG/CR-3626 presents details of the content, structure, and sensitivity testing of the Maintenance Personnel Performance Simulation (MAPPS) model that was described in summary in volume one of this report. The MAPPS model is a generalized stochastic computer simulation model developed to simulate the performance of maintenance personnel in nuclear power plants. The MAPPS model considers workplace, maintenance technician, motivation, human factors, and task oriented variables to yield predictive information about the effects of these variables on successful maintenance task performance. All major model variables are discussed in detail and their implementation and interactive effects are outlined. The model was examined for disqualifying defects from a number of viewpoints, including sensitivity testing. This examination led to the identification of some minor recalibration efforts which were carried out. These positive results indicate that MAPPS is ready for initial and controlled applications which are in conformity with its purposes

  20. Modeling and simulation of diffusion-convection-reaction in heterogeneous nanochannels using OpenFOAM

    NARCIS (Netherlands)

    Pimpalgaonkar, H.G.; van Steijn, V.; Kreutzer, M.T.; Kleijn, C.R.; Simos, Theodore; Tsitouras, Charalambos

    2016-01-01

    We present a finite volume implementation of a phase field method in OpenFOAM as a tool to simulate reactive multiphase flows on heterogeneous surfaces. Using this tool, we simulate the formation and growth of a droplet due to a chemical reaction on a hydrophilic catalytic patch surrounded by a

  1. Modelling the Maillard reaction during the cooking of a model cheese.

    Science.gov (United States)

    Bertrand, Emmanuel; Meyer, Xuân-Mi; Machado-Maturana, Elizabeth; Berdagué, Jean-Louis; Kondjoyan, Alain

    2015-10-01

    During processing and storage of industrial processed cheese, odorous compounds are formed. Some of them are potentially unwanted for the flavour of the product. To reduce the appearance of these compounds, a methodological approach was employed. It consists of: (i) the identification of the key compounds or precursors responsible for the off-flavour observed, (ii) the monitoring of these markers during the heat treatments applied to the cheese medium, (iii) the establishment of an observable reaction scheme adapted from a literature survey to the compounds identified in the heated cheese medium (iv) the multi-responses stoichiokinetic modelling of these reaction markers. Systematic two-dimensional gas chromatography time-of-flight mass spectrometry was used for the semi-quantitation of trace compounds. Precursors were quantitated by high-performance liquid chromatography. The experimental data obtained were fitted to the model with 14 elementary linked reactions forming a multi-response observable reaction scheme. Copyright © 2015 Elsevier Ltd. All rights reserved.

  2. Pre-equilibrium nuclear reactions: An introduction to classical and quantum-mechanical models

    International Nuclear Information System (INIS)

    Koning, A.J.; Akkermans, J.M.

    1999-01-01

    In studies of light-ion induced nuclear reactions one distinguishes three different mechanisms: direct, compound and pre-equilibrium nuclear reactions. These reaction processes can be subdivided according to time scales or, equivalently, the number of intranuclear collisions taking place before emission. Furthermore, each mechanism preferably excites certain parts of the nuclear level spectrum and is characterized by different types of angular distributions. This presentation includes description of the classical, exciton model, semi-classical models, with some selected results, and quantum mechanical models. A survey of classical versus quantum-mechanical pre-equilibrium reaction theory is presented including practical applications

  3. Study of n-Butyl Acrylate Self-Initiation Reaction Experimentally and via Macroscopic Mechanistic Modeling

    Directory of Open Access Journals (Sweden)

    Ahmad Arabi Shamsabadi

    2016-04-01

    Full Text Available This paper presents an experimental study of the self-initiation reaction of n-butyl acrylate (n-BA in free-radical polymerization. For the first time, the frequency factor and activation energy of the monomer self-initiation reaction are estimated from measurements of n-BA conversion in free-radical homo-polymerization initiated only by the monomer. The estimation was carried out using a macroscopic mechanistic mathematical model of the reactor. In addition to already-known reactions that contribute to the polymerization, the model considers a n-BA self-initiation reaction mechanism that is based on our previous electronic-level first-principles theoretical study of the self-initiation reaction. Reaction rate equations are derived using the method of moments. The reaction-rate parameter estimates obtained from conversion measurements agree well with estimates obtained via our purely-theoretical quantum chemical calculations.

  4. The reaction of slag in cement, theory and computer modelling

    NARCIS (Netherlands)

    Chen, Wei; Brouwers, H.J.H.; Fischer, H.B

    2006-01-01

    For a better understanding of the performance of slag in concrete, evaluating the feasibility of using one certain type of slag and possible improvement of its use in practice, fundamental knowledge about its reaction and interaction with other constituents is important. While the researches on

  5. Volume dependence of the melting temperature for alkali metals with Debye's model

    International Nuclear Information System (INIS)

    Soma, T.; Kagaya, H.M.; Nishigaki, M.

    1983-01-01

    Using the volume dependence of the Grueneisen constant at higher temperatures, the volume effect on the melting temperature of alkali metals is studied by Lindeman's melting law and Debye's model. The obtained melting curve increases as a function of the compressed volume and shows the maximum of the melting point at the characteristic volume. The resultant data are qualitatively in agreement with the observed tendency for alkali metals. (author)

  6. Heavy ion fusion reactions: comparison among different models

    Energy Technology Data Exchange (ETDEWEB)

    Canto, L F; Carlson, B V; Hussein, M S

    1988-03-01

    A comparison among different ion fusion models is presented. In particular, the multistep aspects of the recently proposed Dinucleus Doorway Model are made explicit and the model is confronted with other compound nucleus limitation models. It is suggested that the latter models provide effective one-step descriptions of heavy ion fusion.

  7. Model for competitive binary and ternary ion-molecule reactions

    International Nuclear Information System (INIS)

    Herbst, E.

    1985-01-01

    A mechanism by which competitive binary and ternary ion-molecule reactions can occur is proposed. Calculations are undertaken for the specific system CH3(+) + NH3 + He which has been studied in the laboratory by Smith and Adams (1978), and the potential surface of which has been studied theoretically by Nobes and Radom (1983). It is shown that a potential-energy barrier in the exit channel prevents the rapid dissociation of collision complexes with large amounts of angular momentum and thereby allows collisional stabilization of the complexes. The calculated ternary-reaction rate coefficient is in good agreement with the experimental value, but a plot of the effective two-body rate coefficient of the ternary channel vs helium density does not quite show the observed saturation. 21 references

  8. Dynamic Model of Basic Oxygen Steelmaking Process Based on Multizone Reaction Kinetics: Modeling of Decarburization

    Science.gov (United States)

    Rout, Bapin Kumar; Brooks, Geoffrey; Akbar Rhamdhani, M.; Li, Zushu; Schrama, Frank N. H.; Overbosch, Aart

    2018-03-01

    In a previous study by the authors (Rout et al. in Metall Mater Trans B 49:537-557, 2018), a dynamic model for the BOF, employing the concept of multizone kinetics was developed. In the current study, the kinetics of decarburization reaction is investigated. The jet impact and slag-metal emulsion zones were identified to be primary zones for carbon oxidation. The dynamic parameters in the rate equation of decarburization such as residence time of metal drops in the emulsion, interfacial area evolution, initial size, and the effects of surface-active oxides have been included in the kinetic rate equation of the metal droplet. A modified mass-transfer coefficient based on the ideal Langmuir adsorption equilibrium has been proposed to take into account the surface blockage effects of SiO2 and P2O5 in slag on the decarburization kinetics of a metal droplet in the emulsion. Further, a size distribution function has been included in the rate equation to evaluate the effect of droplet size on reaction kinetics. The mathematical simulation indicates that decarburization of the droplet in the emulsion is a strong function of the initial size and residence time. A modified droplet generation rate proposed previously by the authors has been used to estimate the total decarburization rate by slag-metal emulsion. The model's prediction shows that about 76 pct of total carbon is removed by reactions in the emulsion, and the remaining is removed by reactions at the jet impact zone. The predicted bath carbon by the model has been found to be in good agreement with the industrially measured data.

  9. Dynamic Model of Basic Oxygen Steelmaking Process Based on Multizone Reaction Kinetics: Modeling of Decarburization

    Science.gov (United States)

    Rout, Bapin Kumar; Brooks, Geoffrey; Akbar Rhamdhani, M.; Li, Zushu; Schrama, Frank N. H.; Overbosch, Aart

    2018-06-01

    In a previous study by the authors (Rout et al. in Metall Mater Trans B 49:537-557, 2018), a dynamic model for the BOF, employing the concept of multizone kinetics was developed. In the current study, the kinetics of decarburization reaction is investigated. The jet impact and slag-metal emulsion zones were identified to be primary zones for carbon oxidation. The dynamic parameters in the rate equation of decarburization such as residence time of metal drops in the emulsion, interfacial area evolution, initial size, and the effects of surface-active oxides have been included in the kinetic rate equation of the metal droplet. A modified mass-transfer coefficient based on the ideal Langmuir adsorption equilibrium has been proposed to take into account the surface blockage effects of SiO2 and P2O5 in slag on the decarburization kinetics of a metal droplet in the emulsion. Further, a size distribution function has been included in the rate equation to evaluate the effect of droplet size on reaction kinetics. The mathematical simulation indicates that decarburization of the droplet in the emulsion is a strong function of the initial size and residence time. A modified droplet generation rate proposed previously by the authors has been used to estimate the total decarburization rate by slag-metal emulsion. The model's prediction shows that about 76 pct of total carbon is removed by reactions in the emulsion, and the remaining is removed by reactions at the jet impact zone. The predicted bath carbon by the model has been found to be in good agreement with the industrially measured data.

  10. Delineating pMDI model reactions with loblolly pine via solution-state NMR spectroscopy. Part 1, Catalyzed reactions with wood models and wood polymers

    Science.gov (United States)

    Daniel J. Yelle; John Ralph; Charles R. Frihart

    2011-01-01

    To better understand adhesive interactions with wood, reactions between model compounds of wood and a model compound of polymeric methylene diphenyl diisocyanate (pMDI) were characterized by solution-state NMR spectroscopy. For comparison, finely ground loblolly pine sapwood, milled-wood lignin and holocellulose from the same wood were isolated and derivatized with...

  11. Recent Trends in Quantum Chemical Modeling of Enzymatic Reactions.

    Science.gov (United States)

    Himo, Fahmi

    2017-05-24

    The quantum chemical cluster approach is a powerful method for investigating enzymatic reactions. Over the past two decades, a large number of highly diverse systems have been studied and a great wealth of mechanistic insight has been developed using this technique. This Perspective reviews the current status of the methodology. The latest technical developments are highlighted, and challenges are discussed. Some recent applications are presented to illustrate the capabilities and progress of this approach, and likely future directions are outlined.

  12. Modeling of Chemical Reactions in Afterburning for the Reduction of N2O

    DEFF Research Database (Denmark)

    Gustavsson, Lennart; Glarborg, Peter; Leckner, Bo

    1996-01-01

    Full scale tests in a 12 MW fluidized bed combustor on reduction of N2O by secondary fuel injection are analyzed in terms a model that involves a detailed reaction mechanism for the gas phase chemistry as well as a description of gas-solid reactions.......Full scale tests in a 12 MW fluidized bed combustor on reduction of N2O by secondary fuel injection are analyzed in terms a model that involves a detailed reaction mechanism for the gas phase chemistry as well as a description of gas-solid reactions....

  13. Volume changes and electrostriction in the primary photoreactions of various photosynthetic systems: estimation of dielectric coefficient in bacterial reaction centers and of the observed volume changes with the Drude-Nernst equation.

    Science.gov (United States)

    Mauzerall, David; Hou, Jian-Min; Boichenko, Vladimir A

    2002-01-01

    Photoacoustics (PA) allows the determination of enthalpy and volume changes of photoreactions in photosynthetic reaction centers on the 0.1-10 mus time scale. These include the bacterial centers from Rb. sphaeroides, PS I and PS II centers from Synechocystis and in whole cells. In vitro and in vivo PA data on PS I and PS II revealed that both the volume change (-26 A(3)) and reaction enthalpy (-0.4 eV) in PS I are the same as those in the bacterial centers. However the volume change in PS II is small and the enthalpy far larger, -1 eV. Assigning the volume changes to electrostriction allows a coherent explanation of these observations. One can explain the large volume decrease in the bacterial centers with an effective dielectric coefficient of approximately 4. This is a unique approach to this parameter so important in estimation of protein energetics. The value of the volume contraction for PS I can only be explained if the acceptor is the super- cluster (Fe(4)S(4))(Cys(4)) with charge change from -1 to -2. The small volume change in PS II is explained by sub-mus electron transfer from Y(Z) anion to P(680) cation, in which charge is only moved from the Y(Z) anion to the Q(A) with no charge separation or with rapid proton transfer from oxidized Y(Z) to a polar region and thus very little change in electrostriction. At more acid pH equally rapid proton transfer from a neighboring histidine to a polar region may be caused by the electric field of the P(680) cation.

  14. Statistical shape modeling based renal volume measurement using tracked ultrasound

    Science.gov (United States)

    Pai Raikar, Vipul; Kwartowitz, David M.

    2017-03-01

    Autosomal dominant polycystic kidney disease (ADPKD) is the fourth most common cause of kidney transplant worldwide accounting for 7-10% of all cases. Although ADPKD usually progresses over many decades, accurate risk prediction is an important task.1 Identifying patients with progressive disease is vital to providing new treatments being developed and enable them to enter clinical trials for new therapy. Among other factors, total kidney volume (TKV) is a major biomarker predicting the progression of ADPKD. Consortium for Radiologic Imaging Studies in Polycystic Kidney Disease (CRISP)2 have shown that TKV is an early, and accurate measure of cystic burden and likely growth rate. It is strongly associated with loss of renal function.3 While ultrasound (US) has proven as an excellent tool for diagnosing the disease; monitoring short-term changes using ultrasound has been shown to not be accurate. This is attributed to high operator variability and reproducibility as compared to tomographic modalities such as CT and MR (Gold standard). Ultrasound has emerged as one of the standout modality for intra-procedural imaging and with methods for spatial localization has afforded us the ability to track 2D ultrasound in physical space which it is being used. In addition to this, the vast amount of recorded tomographic data can be used to generate statistical shape models that allow us to extract clinical value from archived image sets. In this work, we aim at improving the prognostic value of US in managing ADPKD by assessing the accuracy of using statistical shape model augmented US data, to predict TKV, with the end goal of monitoring short-term changes.

  15. Cold-cap reactions in vitrification of nuclear waste glass: experiments and modeling

    International Nuclear Information System (INIS)

    Chun, Jaehun; Pierce, David A.; Pokorny, Richard; Hrma, Pavel R.

    2013-01-01

    Cold-cap reactions are multiple overlapping reactions that occur in the waste-glass melter during the vitrification process when the melter feed is being converted to molten glass. In this study, we used differential scanning calorimetry (DSC) to investigate cold-cap reactions in a high-alumina high-level waste melter feed. To separate the reaction heat from both sensible heat and experimental instability, we employed the run/rerun method, which enabled us to define the degree of conversion based on the reaction heat and to estimate the heat capacity of the reacting feed. Assuming that the reactions are nearly independent and can be approximated by the nth order kinetics, we obtained the kinetic parameters using the Kissinger method combined with least squares analysis. The resulting mathematical simulation of the cold-cap reactions provides a key element for the development of an advanced cold-cap model

  16. Modeling the mechanism of glycosylation reactions between ethanol, 1,2-ethanediol and methoxymethanol.

    Science.gov (United States)

    Azofra, Luis Miguel; Alkorta, Ibon; Toro-Labbé, Alejandro; Elguero, José

    2013-09-07

    The mechanism of the S(N)2 model glycosylation reaction between ethanol, 1,2-ethanediol and methoxymethanol has been studied theoretically at the B3LYP/6-311+G(d,p) computational level. Three different types of reactions have been explored: (i) the exchange of hydroxyl groups between these model systems; (ii) the basic catalysis reactions by combination of the substrates as glycosyl donors (neutral species) and acceptors (enolate species); and (iii) the effect on the reaction profile of an explicit H2O molecule in the reactions considered in (ii). The reaction force, the electronic chemical potential and the reaction electronic flux have been characterized for the reaction path in each case. Energy calculations show that methoxymethanol is the worst glycosyl donor model among the ones studied here, while 1,2-ethanediol is the best, having the lowest activation barrier of 74.7 kJ mol(-1) for the reaction between this one and the ethanolate as the glycosyl acceptor model. In general, the presence of direct interactions between the atoms involved in the penta-coordinated TS increases the activation energies of the processes.

  17. Random incidence absorption coefficients of porous absorbers based on local and extended reaction models

    DEFF Research Database (Denmark)

    Jeong, Cheol-Ho

    2011-01-01

    resistivity and the absorber thickness on the difference between the two surface reaction models are examined and discussed. For a porous absorber backed by a rigid surface, the local reaction models give errors of less than 10% if the thickness exceeds 120 mm for a flow resistivity of 5000 Nm-4s. As the flow...... incidence acoustical characteristics of typical building elements made of porous materials assuming extended and local reaction. For each surface reaction, five well-established wave propagation models, the Delany-Bazley, Miki, Beranek, Allard-Champoux, and Biot model, are employed. Effects of the flow...... resistivity doubles, a decrease in the required thickness by 25 mm is observed to achieve the same amount of error. For an absorber backed by an air gap, the thickness ratio between the material and air cavity is important. If the absorber thickness is approximately 40% of the cavity depth, the local reaction...

  18. SurfKin: an ab initio kinetic code for modeling surface reactions.

    Science.gov (United States)

    Le, Thong Nguyen-Minh; Liu, Bin; Huynh, Lam K

    2014-10-05

    In this article, we describe a C/C++ program called SurfKin (Surface Kinetics) to construct microkinetic mechanisms for modeling gas-surface reactions. Thermodynamic properties of reaction species are estimated based on density functional theory calculations and statistical mechanics. Rate constants for elementary steps (including adsorption, desorption, and chemical reactions on surfaces) are calculated using the classical collision theory and transition state theory. Methane decomposition and water-gas shift reaction on Ni(111) surface were chosen as test cases to validate the code implementations. The good agreement with literature data suggests this is a powerful tool to facilitate the analysis of complex reactions on surfaces, and thus it helps to effectively construct detailed microkinetic mechanisms for such surface reactions. SurfKin also opens a possibility for designing nanoscale model catalysts. Copyright © 2014 Wiley Periodicals, Inc.

  19. Alligator Rivers Analogue project. Geochemical modelling of secondary uranium ore formation. Final Report - Volume 11

    International Nuclear Information System (INIS)

    Sverjensky, D.; Bennett, D.G.; Read, D.

    1992-01-01

    The purpose of the present study was to establish how the uranyl phosphate zone at the Koongarra site was formed. The overall approach taken in the present study employed theoretical chemical mass transfer calculations and models that permit investigation and reconstruction of the kinds of waters that could produce the uranyl phosphate zone. These calculations have used the geological and mineralogical data for the Koongarra weathered zone (Volumes 2, 8, and 9 of this series), to constrain the initial compositions and reactions undergone by groundwater during the formation of the uranyl phosphate zone. In carrying out these calculations the present-day analyses of Koongarra waters are used only as a guide to the possible initial composition of the fluids associated with the formation of the phosphate zone. Aqueous speciation, saturation state and chemical mass transfer calculations were carried out using the computer programs EQ3NR and EQ6 (Wolery, 1983; Wolery et al., 1984) and a thermodynamic database generated at The Johns Hopkins University over the last eight years which is tabulated in the Appendix 1 to Volume 12 of this series. Despite uncertainties in the thermodynamic characterisation of species, all the above calculations suggest that the uranyl phosphate zone at Koongarra has not formed from present-day groundwaters (Volume 12 of this series). The present-day groundwaters in the weathered zone (eg. at 13 m depth) appear to be undersaturated with respect to saleeite. Furthermore, as present-day groundwaters descend below the water table they rapidly lose their atmospheric oxygen imprint, as is typical of most groundwaters, and become even more reducing in character. Under these circumstances, the groundwaters become more undersaturated with respect to saleeite than the shallow groundwaters. Because much of the phosphate zone is currently below the water table, under saturated zone conditions, it is suggested in the present study that the uranyl phosphate

  20. Alligator Rivers Analogue project. Geochemical modelling of secondary uranium ore formation. Final Report - Volume 11

    Energy Technology Data Exchange (ETDEWEB)

    Sverjensky, D [The John Hopkins Univ, Dept of Earth and Planetary Sciences, Baltimore (United States); Bennett, D G; Read, D [W.S. Atkins Science and Technology, Epsom Surrey, (United Kingdom)

    1993-12-31

    The purpose of the present study was to establish how the uranyl phosphate zone at the Koongarra site was formed. The overall approach taken in the present study employed theoretical chemical mass transfer calculations and models that permit investigation and reconstruction of the kinds of waters that could produce the uranyl phosphate zone. These calculations have used the geological and mineralogical data for the Koongarra weathered zone (Volumes 2, 8, and 9 of this series), to constrain the initial compositions and reactions undergone by groundwater during the formation of the uranyl phosphate zone. In carrying out these calculations the present-day analyses of Koongarra waters are used only as a guide to the possible initial composition of the fluids associated with the formation of the phosphate zone. Aqueous speciation, saturation state and chemical mass transfer calculations were carried out using the computer programs EQ3NR and EQ6 (Wolery, 1983; Wolery et al., 1984) and a thermodynamic database generated at The Johns Hopkins University over the last eight years which is tabulated in the Appendix 1 to Volume 12 of this series. Despite uncertainties in the thermodynamic characterisation of species, all the above calculations suggest that the uranyl phosphate zone at Koongarra has not formed from present-day groundwaters (Volume 12 of this series). The present-day groundwaters in the weathered zone (eg. at 13 m depth) appear to be undersaturated with respect to saleeite. Furthermore, as present-day groundwaters descend below the water table they rapidly lose their atmospheric oxygen imprint, as is typical of most groundwaters, and become even more reducing in character. Under these circumstances, the groundwaters become more undersaturated with respect to saleeite than the shallow groundwaters. Because much of the phosphate zone is currently below the water table, under saturated zone conditions, it is suggested in the present study that the uranyl phosphate

  1. Alligator Rivers Analogue project. Geochemical modelling of secondary uranium ore formation. Final Report - Volume 11

    Energy Technology Data Exchange (ETDEWEB)

    Sverjensky, D. [The John Hopkins Univ, Dept of Earth and Planetary Sciences, Baltimore (United States); Bennett, D.G.; Read, D. [W.S. Atkins Science and Technology, Epsom Surrey, (United Kingdom)

    1992-12-31

    The purpose of the present study was to establish how the uranyl phosphate zone at the Koongarra site was formed. The overall approach taken in the present study employed theoretical chemical mass transfer calculations and models that permit investigation and reconstruction of the kinds of waters that could produce the uranyl phosphate zone. These calculations have used the geological and mineralogical data for the Koongarra weathered zone (Volumes 2, 8, and 9 of this series), to constrain the initial compositions and reactions undergone by groundwater during the formation of the uranyl phosphate zone. In carrying out these calculations the present-day analyses of Koongarra waters are used only as a guide to the possible initial composition of the fluids associated with the formation of the phosphate zone. Aqueous speciation, saturation state and chemical mass transfer calculations were carried out using the computer programs EQ3NR and EQ6 (Wolery, 1983; Wolery et al., 1984) and a thermodynamic database generated at The Johns Hopkins University over the last eight years which is tabulated in the Appendix 1 to Volume 12 of this series. Despite uncertainties in the thermodynamic characterisation of species, all the above calculations suggest that the uranyl phosphate zone at Koongarra has not formed from present-day groundwaters (Volume 12 of this series). The present-day groundwaters in the weathered zone (eg. at 13 m depth) appear to be undersaturated with respect to saleeite. Furthermore, as present-day groundwaters descend below the water table they rapidly lose their atmospheric oxygen imprint, as is typical of most groundwaters, and become even more reducing in character. Under these circumstances, the groundwaters become more undersaturated with respect to saleeite than the shallow groundwaters. Because much of the phosphate zone is currently below the water table, under saturated zone conditions, it is suggested in the present study that the uranyl phosphate

  2. Partial molar volume of proteins studied by the three-dimensional reference interaction site model theory.

    Science.gov (United States)

    Imai, Takashi; Kovalenko, Andriy; Hirata, Fumio

    2005-04-14

    The three-dimensional reference interaction site model (3D-RISM) theory is applied to the analysis of hydration effects on the partial molar volume of proteins. For the native structure of some proteins, the partial molar volume is decomposed into geometric and hydration contributions using the 3D-RISM theory combined with the geometric volume calculation. The hydration contributions are correlated with the surface properties of the protein. The thermal volume, which is the volume of voids around the protein induced by the thermal fluctuation of water molecules, is directly proportional to the accessible surface area of the protein. The interaction volume, which is the contribution of electrostatic interactions between the protein and water molecules, is apparently governed by the charged atomic groups on the protein surface. The polar atomic groups do not make any contribution to the interaction volume. The volume differences between low- and high-pressure structures of lysozyme are also analyzed by the present method.

  3. Modelling of the spallation reaction: analysis and testing of nuclear models

    International Nuclear Information System (INIS)

    Toccoli, C.

    2000-01-01

    The spallation reaction is considered as a 2-step process. First a very quick stage (10 -22 , 10 -29 s) which corresponds to the individual interaction between the incident projectile and nucleons, this interaction is followed by a series of nucleon-nucleon collisions (intranuclear cascade) during which fast particles are emitted, the nucleus is left in a strongly excited level. Secondly a slower stage (10 -18 , 10 -19 s) during which the nucleus is expected to de-excite completely. This de-excitation is performed by evaporation of light particles (n, p, d, t, 3 He, 4 He) or/and fission or/and fragmentation. The HETC code has been designed to simulate spallation reactions, this simulation is based on the 2-steps process and on several models of intranuclear cascades (Bertini model, Cugnon model, Helder Duarte model), the evaporation model relies on the statistical theory of Weiskopf-Ewing. The purpose of this work is to evaluate the ability of the HETC code to predict experimental results. A methodology about the comparison of relevant experimental data with results of calculation is presented and a preliminary estimation of the systematic error of the HETC code is proposed. The main problem of cascade models originates in the difficulty of simulating inelastic nucleon-nucleon collisions, the emission of pions is over-estimated and corresponding differential spectra are badly reproduced. The inaccuracy of cascade models has a great impact to determine the excited level of the nucleus at the end of the first step and indirectly on the distribution of final residual nuclei. The test of the evaporation model has shown that the emission of high energy light particles is under-estimated. (A.C.)

  4. Test of models for soft inclusive hadronic reactions

    International Nuclear Information System (INIS)

    Gatignon, L.H.M.H.

    1983-01-01

    This thesis describes comparisons of data from soft inclusive K + and π-production with various models. The comparisons of the obtained data with models are done on the level of Lorentz-invariant longitudinal momentum distributions. For the aim of these comparisons the author has extracted the π - , π + and Ksup(n) structure functions from the raw bubble chamber measurements. Several parton models are described (quark recombination models and quark fragmentation models). For the so-called valon model, formulae are derived concerning inclusive π and K + spectra in the proton fragmentation region, and compared with experimental data. The model is generalized to determine the quark distributions in the kaon. The quark-jet oriented models are further discussed, especially the Lund model. (Auth.)

  5. Structure-reactivity modeling using mixture-based representation of chemical reactions.

    Science.gov (United States)

    Polishchuk, Pavel; Madzhidov, Timur; Gimadiev, Timur; Bodrov, Andrey; Nugmanov, Ramil; Varnek, Alexandre

    2017-09-01

    We describe a novel approach of reaction representation as a combination of two mixtures: a mixture of reactants and a mixture of products. In turn, each mixture can be encoded using an earlier reported approach involving simplex descriptors (SiRMS). The feature vector representing these two mixtures results from either concatenated product and reactant descriptors or the difference between descriptors of products and reactants. This reaction representation doesn't need an explicit labeling of a reaction center. The rigorous "product-out" cross-validation (CV) strategy has been suggested. Unlike the naïve "reaction-out" CV approach based on a random selection of items, the proposed one provides with more realistic estimation of prediction accuracy for reactions resulting in novel products. The new methodology has been applied to model rate constants of E2 reactions. It has been demonstrated that the use of the fragment control domain applicability approach significantly increases prediction accuracy of the models. The models obtained with new "mixture" approach performed better than those required either explicit (Condensed Graph of Reaction) or implicit (reaction fingerprints) reaction center labeling.

  6. 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

  7. Modelling combustion reactions for gas flaring and its resulting emissions

    Directory of Open Access Journals (Sweden)

    O. Saheed Ismail

    2016-07-01

    Full Text Available Flaring of associated petroleum gas is an age long environmental concern which remains unabated. Flaring of gas maybe a very efficient combustion process especially steam/air assisted flare and more economical than utilization in some oil fields. However, it has serious implications for the environment. This study considered different reaction types and operating conditions for gas flaring. Six combustion equations were generated using the mass balance concept with varying air and combustion efficiency. These equations were coded with a computer program using 12 natural gas samples of different chemical composition and origin to predict the pattern of emission species from gas flaring. The effect of key parameters on the emission output is also shown. CO2, CO, NO, NO2 and SO2 are the anticipated non-hydrocarbon emissions of environmental concern. Results show that the quantity and pattern of these chemical species depended on percentage excess/deficiency of stoichiometric air, natural gas type, reaction type, carbon mass content, impurities, combustion efficiency of the flare system etc. These emissions degrade the environment and human life, so knowing the emission types, pattern and flaring conditions that this study predicts is of paramount importance to governments, environmental agencies and the oil and gas industry.

  8. PhreeqcRM: A reaction module for transport simulators based on the geochemical model PHREEQC

    Science.gov (United States)

    Parkhurst, David L.; Wissmeier, Laurin

    2015-01-01

    PhreeqcRM is a geochemical reaction module designed specifically to perform equilibrium and kinetic reaction calculations for reactive transport simulators that use an operator-splitting approach. The basic function of the reaction module is to take component concentrations from the model cells of the transport simulator, run geochemical reactions, and return updated component concentrations to the transport simulator. If multicomponent diffusion is modeled (e.g., Nernst–Planck equation), then aqueous species concentrations can be used instead of component concentrations. The reaction capabilities are a complete implementation of the reaction capabilities of PHREEQC. In each cell, the reaction module maintains the composition of all of the reactants, which may include minerals, exchangers, surface complexers, gas phases, solid solutions, and user-defined kinetic reactants.PhreeqcRM assigns initial and boundary conditions for model cells based on standard PHREEQC input definitions (files or strings) of chemical compositions of solutions and reactants. Additional PhreeqcRM capabilities include methods to eliminate reaction calculations for inactive parts of a model domain, transfer concentrations and other model properties, and retrieve selected results. The module demonstrates good scalability for parallel processing by using multiprocessing with MPI (message passing interface) on distributed memory systems, and limited scalability using multithreading with OpenMP on shared memory systems. PhreeqcRM is written in C++, but interfaces allow methods to be called from C or Fortran. By using the PhreeqcRM reaction module, an existing multicomponent transport simulator can be extended to simulate a wide range of geochemical reactions. Results of the implementation of PhreeqcRM as the reaction engine for transport simulators PHAST and FEFLOW are shown by using an analytical solution and the reactive transport benchmark of MoMaS.

  9. Uncertainty modelling and analysis of volume calculations based on a regular grid digital elevation model (DEM)

    Science.gov (United States)

    Li, Chang; Wang, Qing; Shi, Wenzhong; Zhao, Sisi

    2018-05-01

    The accuracy of earthwork calculations that compute terrain volume is critical to digital terrain analysis (DTA). The uncertainties in volume calculations (VCs) based on a DEM are primarily related to three factors: 1) model error (ME), which is caused by an adopted algorithm for a VC model, 2) discrete error (DE), which is usually caused by DEM resolution and terrain complexity, and 3) propagation error (PE), which is caused by the variables' error. Based on these factors, the uncertainty modelling and analysis of VCs based on a regular grid DEM are investigated in this paper. Especially, how to quantify the uncertainty of VCs is proposed by a confidence interval based on truncation error (TE). In the experiments, the trapezoidal double rule (TDR) and Simpson's double rule (SDR) were used to calculate volume, where the TE is the major ME, and six simulated regular grid DEMs with different terrain complexity and resolution (i.e. DE) were generated by a Gauss synthetic surface to easily obtain the theoretical true value and eliminate the interference of data errors. For PE, Monte-Carlo simulation techniques and spatial autocorrelation were used to represent DEM uncertainty. This study can enrich uncertainty modelling and analysis-related theories of geographic information science.

  10. The relationship between trading volumes, number of transactions, and stock volatility in GARCH models

    Science.gov (United States)

    Takaishi, Tetsuya; Chen, Ting Ting

    2016-08-01

    We examine the relationship between trading volumes, number of transactions, and volatility using daily stock data of the Tokyo Stock Exchange. Following the mixture of distributions hypothesis, we use trading volumes and the number of transactions as proxy for the rate of information arrivals affecting stock volatility. The impact of trading volumes or number of transactions on volatility is measured using the generalized autoregressive conditional heteroscedasticity (GARCH) model. We find that the GARCH effects, that is, persistence of volatility, is not always removed by adding trading volumes or number of transactions, indicating that trading volumes and number of transactions do not adequately represent the rate of information arrivals.

  11. The use of statistical models in heavy-ion reactions studies

    International Nuclear Information System (INIS)

    Stokstad, R.G.

    1984-01-01

    This chapter reviews the use of statistical models to describe nuclear level densities and the decay of equilibrated nuclei. The statistical models of nuclear structure and nuclear reactions presented here have wide application in the analysis of heavy-ion reaction data. Applications are illustrated with examples of gamma-ray decay, the emission of light particles and heavier clusters of nucleons, and fission. In addition to the compound nucleus, the treatment of equilibrated fragments formed in binary reactions is discussed. The statistical model is shown to be an important tool for the identification of products from nonequilibrium decay

  12. Optimization of Maillard Reaction in Model System of Glucosamine and Cysteine Using Response Surface Methodology.

    Science.gov (United States)

    Arachchi, Shanika Jeewantha Thewarapperuma; Kim, Ye-Joo; Kim, Dae-Wook; Oh, Sang-Chul; Lee, Yang-Bong

    2017-03-01

    Sulfur-containing amino acids play important roles in good flavor generation in Maillard reaction of non-enzymatic browning, so aqueous model systems of glucosamine and cysteine were studied to investigate the effects of reaction temperature, initial pH, reaction time, and concentration ratio of glucosamine and cysteine. Response surface methodology was applied to optimize the independent reaction parameters of cysteine and glucosamine in Maillard reaction. Box-Behnken factorial design was used with 30 runs of 16 factorial levels, 8 axial levels and 6 central levels. The degree of Maillard reaction was determined by reading absorption at 425 nm in a spectrophotometer and Hunter's L, a, and b values. ΔE was consequently set as the fifth response factor. In the statistical analyses, determination coefficients (R 2 ) for their absorbance, Hunter's L, a, b values, and ΔE were 0.94, 0.79, 0.73, 0.96, and 0.79, respectively, showing that the absorbance and Hunter's b value were good dependent variables for this model system. The optimum processing parameters were determined to yield glucosamine-cysteine Maillard reaction product with higher absorbance and higher colour change. The optimum estimated absorbance was achieved at the condition of initial pH 8.0, 111°C reaction temperature, 2.47 h reaction time, and 1.30 concentration ratio. The optimum condition for colour change measured by Hunter's b value was 2.41 h reaction time, 114°C reaction temperature, initial pH 8.3, and 1.26 concentration ratio. These results can provide the basic information for Maillard reaction of aqueous model system between glucosamine and cysteine.

  13. Applying ARIMA model for annual volume time series of the Magdalena River

    Directory of Open Access Journals (Sweden)

    Gloria Amaris

    2017-04-01

    Conclusions: The simulated results obtained with the ARIMA model compared to the observed data showed a fairly good adjustment of the minimum and maximum magnitudes. This allows concluding that it is a good tool for estimating minimum and maximum volumes, even though this model is not capable of simulating the exact behaviour of an annual volume time series.

  14. Reaction invariant-based reduction of the activated sludge model ASM1 for batch applications

    DEFF Research Database (Denmark)

    Santa Cruz, Judith A.; Mussati, Sergio F.; Scenna, Nicolás J.

    2016-01-01

    In any system, there are some properties, quantities or relationships that remain unchanged despite the applied transformations (system invariants). For a batch reaction system with n linearly independent reactions and m components (nmodel....

  15. Consistent post-reaction vibrational energy redistribution in DSMC simulations using TCE model

    Science.gov (United States)

    Borges Sebastião, Israel; Alexeenko, Alina

    2016-10-01

    The direct simulation Monte Carlo (DSMC) method has been widely applied to study shockwaves, hypersonic reentry flows, and other nonequilibrium flow phenomena. Although there is currently active research on high-fidelity models based on ab initio data, the total collision energy (TCE) and Larsen-Borgnakke (LB) models remain the most often used chemistry and relaxation models in DSMC simulations, respectively. The conventional implementation of the discrete LB model, however, may not satisfy detailed balance when recombination and exchange reactions play an important role in the flow energy balance. This issue can become even more critical in reacting mixtures involving polyatomic molecules, such as in combustion. In this work, this important shortcoming is addressed and an empirical approach to consistently specify the post-reaction vibrational states close to thermochemical equilibrium conditions is proposed within the TCE framework. Following Bird's quantum-kinetic (QK) methodology for populating post-reaction states, the new TCE-based approach involves two main steps. The state-specific TCE reaction probabilities for a forward reaction are first pre-computed from equilibrium 0-D simulations. These probabilities are then employed to populate the post-reaction vibrational states of the corresponding reverse reaction. The new approach is illustrated by application to exchange and recombination reactions relevant to H2-O2 combustion processes.

  16. A mesoscopic reaction rate model for shock initiation of multi-component PBX explosives.

    Science.gov (United States)

    Liu, Y R; Duan, Z P; Zhang, Z Y; Ou, Z C; Huang, F L

    2016-11-05

    The primary goal of this research is to develop a three-term mesoscopic reaction rate model that consists of a hot-spot ignition, a low-pressure slow burning and a high-pressure fast reaction terms for shock initiation of multi-component Plastic Bonded Explosives (PBX). Thereinto, based on the DZK hot-spot model for a single-component PBX explosive, the hot-spot ignition term as well as its reaction rate is obtained through a "mixing rule" of the explosive components; new expressions for both the low-pressure slow burning term and the high-pressure fast reaction term are also obtained by establishing the relationships between the reaction rate of the multi-component PBX explosive and that of its explosive components, based on the low-pressure slow burning term and the high-pressure fast reaction term of a mesoscopic reaction rate model. Furthermore, for verification, the new reaction rate model is incorporated into the DYNA2D code to simulate numerically the shock initiation process of the PBXC03 and the PBXC10 multi-component PBX explosives, and the numerical results of the pressure histories at different Lagrange locations in explosive are found to be in good agreements with previous experimental data. Copyright © 2016 Elsevier B.V. All rights reserved.

  17. Modeling of the symmetry factor of electrochemical proton discharge via the Volmer reaction

    DEFF Research Database (Denmark)

    Björketun, Mårten E.; Tripkovic, Vladimir; Skúlason, Egill

    2013-01-01

    A scheme for evaluating symmetry factors of elementary electrode reactions using a density functional theory (DFT) based model of the electrochemical double layer is presented. As an illustration, the symmetry factor is determined for hydrogen adsorption via the electrochemical Volmer reaction...

  18. A model for void-induced back reaction between radiolytic products in NaCl

    NARCIS (Netherlands)

    Turkin, A.A.; Dubinko, V.I.; Vainshtein, D.I.; Hartog, H.W. den

    A kinetic model is formulated for the chemical reaction between radiolytic sodium colloids and gas bubbles, which are brought into contact with each other during the exposure to ionising radiation by the growing voids. The reaction starts with the evaporation of Na atoms into the void due to the

  19. Analyzing Reaction Rates with the Distortion/Interaction-Activation Strain Model

    NARCIS (Netherlands)

    Bickelhaupt, F. Matthias; Houk, Kendall N.

    2017-01-01

    The activation strain or distortion/interaction model is a tool to analyze activation barriers that determine reaction rates. For bimolecular reactions, the activation energies are the sum of the energies to distort the reactants into geometries they have in transition states plus the interaction

  20. Probing the RAFT process using a model reaction between alkoxyamine and dithioester

    NARCIS (Netherlands)

    Zhou, Y.

    2012-01-01

    A small-molecular model reaction was designed to probe the reversible addition–fragmentation chain transfer (RAFT) process. In this reaction, alkoxyamine releases radicals that react in situ with dithioester through the RAFT process, generating new radicals through the fragmentation of the

  1. Modeling thermal spike driven reactions at low temperature and application to zirconium carbide radiation damage

    Science.gov (United States)

    Ulmer, Christopher J.; Motta, Arthur T.

    2017-11-01

    The development of TEM-visible damage in materials under irradiation at cryogenic temperatures cannot be explained using classical rate theory modeling with thermally activated reactions since at low temperatures thermal reaction rates are too low. Although point defect mobility approaches zero at low temperature, the thermal spikes induced by displacement cascades enable some atom mobility as it cools. In this work a model is developed to calculate "athermal" reaction rates from the atomic mobility within the irradiation-induced thermal spikes, including both displacement cascades and electronic stopping. The athermal reaction rates are added to a simple rate theory cluster dynamics model to allow for the simulation of microstructure evolution during irradiation at cryogenic temperatures. The rate theory model is applied to in-situ irradiation of ZrC and compares well at cryogenic temperatures. The results show that the addition of the thermal spike model makes it possible to rationalize microstructure evolution in the low temperature regime.

  2. A kinetic reaction model for biomass pyrolysis processes in Aspen Plus

    International Nuclear Information System (INIS)

    Peters, Jens F.; Banks, Scott W.; Bridgwater, Anthony V.; Dufour, Javier

    2017-01-01

    Highlights: • Predictive kinetic reaction model applicable to any lignocellulosic feedstock. • Calculates pyrolysis yields and product composition as function of reactor conditions. • Detailed modelling of product composition (33 model compounds for the bio-oil). • Good agreement with literature regarding yield curves and product composition. • Successful validation with pyrolysis experiments in bench scale fast pyrolysis rig. - Abstract: This paper presents a novel kinetic reaction model for biomass pyrolysis processes. The model is based on the three main building blocks of lignocellulosic biomass, cellulose, hemicellulose and lignin and can be readily implemented in Aspen Plus and easily adapted to other process simulation software packages. It uses a set of 149 individual reactions that represent the volatilization, decomposition and recomposition processes of biomass pyrolysis. A linear regression algorithm accounts for the secondary pyrolysis reactions, thus allowing the calculation of slow and intermediate pyrolysis reactions. The bio-oil is modelled with a high level of detail, using up to 33 model compounds, which allows for a comprehensive estimation of the properties of the bio-oil and the prediction of further upgrading reactions. After showing good agreement with existing literature data, our own pyrolysis experiments are reported for validating the reaction model. A beech wood feedstock is subjected to pyrolysis under well-defined conditions at different temperatures and the product yields and compositions are determined. Reproducing the experimental pyrolysis runs with the simulation model, a high coincidence is found for the obtained fraction yields (bio-oil, char and gas), for the water content and for the elemental composition of the pyrolysis products. The kinetic reaction model is found to be suited for predicting pyrolysis yields and product composition for any lignocellulosic biomass feedstock under typical pyrolysis conditions

  3. Stochastic modeling and simulation of reaction-diffusion system with Hill function dynamics.

    Science.gov (United States)

    Chen, Minghan; Li, Fei; Wang, Shuo; Cao, Young

    2017-03-14

    Stochastic simulation of reaction-diffusion systems presents great challenges for spatiotemporal biological modeling and simulation. One widely used framework for stochastic simulation of reaction-diffusion systems is reaction diffusion master equation (RDME). Previous studies have discovered that for the RDME, when discretization size approaches zero, reaction time for bimolecular reactions in high dimensional domains tends to infinity. In this paper, we demonstrate that in the 1D domain, highly nonlinear reaction dynamics given by Hill function may also have dramatic change when discretization size is smaller than a critical value. Moreover, we discuss methods to avoid this problem: smoothing over space, fixed length smoothing over space and a hybrid method. Our analysis reveals that the switch-like Hill dynamics reduces to a linear function of discretization size when the discretization size is small enough. The three proposed methods could correctly (under certain precision) simulate Hill function dynamics in the microscopic RDME system.

  4. Generic Model-Based Tailor-Made Design and Analysis of Biphasic Reaction Systems

    DEFF Research Database (Denmark)

    Anantpinijwatna, Amata

    systems have a broad range of application, such as the manufacture of petroleum based chemicals, pharmaceuticals, and agro-bio products. Major considerations in the design and analysis of biphasic reaction systems are physical and chemical equilibria, kinetic mechanisms, and reaction rates. The primary...... contribution of this thesis is the development of a systematic modelling framework for the biphasic reaction system. The developed framework consists of three modules describing phase equilibria, reactions and mass transfer, and material balances of such processes. Correlative and predictive thermodynamic......Biphasic reaction systems are composed of immiscible aqueous and organic liquid phases where reactants, products, and catalysts are partitioned. These biphasic conditions point to novel synthesis paths, higher yields, and faster reactions, as well as facilitate product separation. The biphasic...

  5. A mathematical model for chemical reactions with actinide elements in the aqueous nitric acid solution: REACT

    International Nuclear Information System (INIS)

    Tachimori, Shoichi

    1990-02-01

    A mathematical model of chemical reactions with actinide elements: REACT code, was developed to simulate change of valency states of U, Pu and Np in the aqueous nitric acid solution. Twenty seven rate equations for the redox reactions involving some reductants, disproportionation reactions, and radiolytic growth and decay reaction of nitrous acid were programmed in the code . Eight numerical solution methods such as Porsing method to solve the rate equations were incorporated parallel as options depending on the characteristics of the reaction systems. The present report gives a description of the REACT code, e.g., chemical reactions and their rate equations, numerical solution methods, and some examples of the calculation results. A manual and a source file of the program was attached to the appendix. (author)

  6. Review of models used for determining consequences of UF6 release: Model evaluation report. Volume 2

    International Nuclear Information System (INIS)

    Nair, S.K.; Chambers, D.B.; Park, S.H.; Radonjic, Z.R.; Coutts, P.T.; Lewis, C.J.; Hammonds, J.S.; Hoffman, F.O.

    1997-11-01

    Three uranium hexafluoride-(UF 6 -) specific models--HGSYSTEM/UF 6 , Science Application International Corporation, and RTM-96; three dense-gas models--DEGADIS, SLAB, and the Chlorine Institute methodology; and one toxic chemical model--AFTOX--are evaluated on their capabilities to simulate the chemical reactions, thermodynamics, and atmospheric dispersion of UF 6 released from accidents at nuclear fuel-cycle facilities, to support Integrated Safety Analysis, Emergency Response Planning, and Post-Accident Analysis. These models are also evaluated for user-friendliness and for quality assurance and quality control features, to ensure the validity and credibility of the results. Model performance evaluations are conducted for the three UF 6 -specific models, using field data on releases of UF 6 and other heavy gases. Predictions from the HGSYSTEM/UF 6 and SAIC models are within an order of magnitude of the field data, but the SAIC model overpredicts beyond an order of magnitude for a few UF 6 -specific data points. The RTM-96 model provides overpredictions within a factor of 3 for all data points beyond 400 m from the source. For one data set, however, the RTM-96 model severely underpredicts the observations within 200 m of the source. Outputs of the models are most sensitive to the meteorological parameters at large distances from the source and to certain source-specific and meteorological parameters at distances close to the source. Specific recommendations are being made to improve the applicability and usefulness of the three models and to choose a specific model to support the intended analyses. Guidance is also provided on the choice of input parameters for initial dilution, building wake effects, and distance to completion of UF 6 reaction with water

  7. Model creation of moving redox reaction boundary in agarose gel electrophoresis by traditional potassium permanganate method.

    Science.gov (United States)

    Xie, Hai-Yang; Liu, Qian; Li, Jia-Hao; Fan, Liu-Yin; Cao, Cheng-Xi

    2013-02-21

    A novel moving redox reaction boundary (MRRB) model was developed for studying electrophoretic behaviors of analytes involving redox reaction on the principle of moving reaction boundary (MRB). Traditional potassium permanganate method was used to create the boundary model in agarose gel electrophoresis because of the rapid reaction rate associated with MnO(4)(-) ions and Fe(2+) ions. MRB velocity equation was proposed to describe the general functional relationship between velocity of moving redox reaction boundary (V(MRRB)) and concentration of reactant, and can be extrapolated to similar MRB techniques. Parameters affecting the redox reaction boundary were investigated in detail. Under the selected conditions, good linear relationship between boundary movement distance and time were obtained. The potential application of MRRB in electromigration redox reaction titration was performed in two different concentration levels. The precision of the V(MRRB) was studied and the relative standard deviations were below 8.1%, illustrating the good repeatability achieved in this experiment. The proposed MRRB model enriches the MRB theory and also provides a feasible realization of manual control of redox reaction process in electrophoretic analysis.

  8. A dual resonance model for high energy electroweak reactions

    International Nuclear Information System (INIS)

    Picard, Jean-Francois

    1995-01-01

    The aim of this work is to propose an original model for the weak interaction at high energy (about 1 TeV) that is inspired from resonance dual models established for hadron physics. The first chapter details the basis and assumptions of the standard model. The second chapter deals with various scenarios that go beyond the standard model and that involve a strong interaction and a perturbative approach to assess coupling. The third chapter is dedicated to the main teachings of hadron physics concerning resonances, the model of Regge poles and the concept of duality. We present our new model in the fourth chapter, we build a scenario in which standard fermions and the 3 massive gauge bosons would have a sub-structure alike that of hadrons. In order to give non-null values to the width of resonances we use the K matrix method, we describe this method in the last chapter and we apply it for the computation of the width of the Z 0 boson. Our model predicts a large spectra of states particularly with the 143-up-lets of ff-bar states. The K matrix method has allowed us to compute amplitudes for helicity, then to collapse them in amplitudes invariant with SU(2) and to project these amplitudes in partial waves of helicity. For most resonances partial widths are very low compared to their mass

  9. Carbon footprint estimator, phase II : volume I - GASCAP model & volume II - technical appendices [technical brief].

    Science.gov (United States)

    2014-03-01

    This study resulted in the development of the GASCAP model (the Greenhouse Gas Assessment : Spreadsheet for Transportation Capital Projects). This spreadsheet model provides a user-friendly interface for determining the greenhouse gas (GHG) emissions...

  10. BGK-type models in strong reaction and kinetic chemical equilibrium regimes

    International Nuclear Information System (INIS)

    Monaco, R; Bianchi, M Pandolfi; Soares, A J

    2005-01-01

    A BGK-type procedure is applied to multi-component gases undergoing chemical reactions of bimolecular type. The relaxation process towards local Maxwellians, depending on mass and numerical densities of each species as well as common velocity and temperature, is investigated in two different cases with respect to chemical regimes. These cases are related to the strong reaction regime characterized by slow reactions, and to the kinetic chemical equilibrium regime where fast reactions take place. The consistency properties of both models are stated in detail. The trend to equilibrium is numerically tested and comparisons for the two regimes are performed within the hydrogen-air and carbon-oxygen reaction mechanism. In the spatial homogeneous case, it is also shown that the thermodynamical equilibrium of the models recovers satisfactorily the asymptotic equilibrium solutions to the reactive Euler equations

  11. Position-specific isotope modeling of organic micropollutants transformation through different reaction pathways

    DEFF Research Database (Denmark)

    Jin, Biao; Rolle, Massimo

    2016-01-01

    The degradation of organic micropollutants occurs via different reaction pathways. Compound specific isotope analysis is a valuable tool to identify such degradation pathways in different environmental systems. We propose a mechanism-based modeling approach that provides a quantitative framework ...

  12. RELAP5/MOD3 code manual. Volume 4, Models and correlations

    International Nuclear Information System (INIS)

    1995-08-01

    The RELAP5 code has been developed for best-estimate transient simulation of light water reactor coolant systems during postulated accidents. The code models the coupled behavior of the reactor coolant system and the core for loss-of-coolant accidents and operational transients such as anticipated transient without scram, loss of offsite power, loss of feedwater, and loss of flow. A generic modeling approach is used that permits simulating a variety of thermal hydraulic systems. Control system and secondary system components are included to permit modeling of plant controls, turbines, condensers, and secondary feedwater systems. RELAP5/MOD3 code documentation is divided into seven volumes: Volume I presents modeling theory and associated numerical schemes; Volume II details instructions for code application and input data preparation; Volume III presents the results of developmental assessment cases that demonstrate and verify the models used in the code; Volume IV discusses in detail RELAP5 models and correlations; Volume V presents guidelines that have evolved over the past several years through the use of the RELAP5 code; Volume VI discusses the numerical scheme used in RELAP5; and Volume VII presents a collection of independent assessment calculations

  13. Kinetic study of the dehydration reaction of lithium sulfate monohydrate crystals using microscopy and modeling

    Energy Technology Data Exchange (ETDEWEB)

    Lan, Shuiquan [Department of Mechanical Engineering, Eindhoven University of Technology, Den Dolech 2, 5612AZ Eindhoven (Netherlands); Zondag, Herbert [Department of Mechanical Engineering, Eindhoven University of Technology, Den Dolech 2, 5612AZ Eindhoven (Netherlands); Energy research Center of the Netherlands – ECN, P.O. Box 1, 1755ZG Petten (Netherlands); Steenhoven, Anton van [Department of Mechanical Engineering, Eindhoven University of Technology, Den Dolech 2, 5612AZ Eindhoven (Netherlands); Rindt, Camilo, E-mail: c.c.m.rindt@tue.nl [Department of Mechanical Engineering, Eindhoven University of Technology, Den Dolech 2, 5612AZ Eindhoven (Netherlands)

    2015-12-10

    Highlights: • Kinetics of Li{sub 2}SO{sub 4}·H{sub 2}O single crystals were modeled based on elementary processes. • Kinetics of nucleation and nuclei growth were studied by using optical microscopy. • A novel experiment was designed to visualize the reaction front into crystal bulk. • Fractional conversion was calculated and compared with TGA-experiments. - Abstract: Simulation of gas–solid reactions occurring in industrial processes requires a robust kinetic model to be applicable in a wide range of complicated reaction conditions. However, in literature it is often seen that even the same reaction under specific controlled conditions is interpreted with different kinetic models. In the present work, a phenomenological model based on nucleation and nuclei growth processes is presented to study the kinetics of the dehydration reaction of lithium sulfate monohydrate single crystals. The two elementary processes of the reaction, nucleation and nuclei growth, are characterized and quantified as a function of temperature by using optical microscopy experiments. The in-situ measured characteristics of the dehydration reaction provided confirmatory evidence that the rate of nucleation obeys an exponential law and the rate of nuclei growth is approximately constant. With knowledge acquired from the optical observations as inputs of the kinetic model, the fractional conversion of the dehydration reaction was calculated and compared with experimental results from thermogravimetric analysis (TGA). A satisfactory comparison was found both in isothermal and non-isothermal conditions. It is demonstrated that this knowledge-based model has a great potential to represent the gas–solid reaction kinetics in a wide range of process conditions regarding temperature, pressure and particle geometry.

  14. Statistical Model Calculations for (n,γ Reactions

    Directory of Open Access Journals (Sweden)

    Beard Mary

    2015-01-01

    Full Text Available Hauser-Feshbach (HF cross sections are of enormous importance for a wide range of applications, from waste transmutation and nuclear technologies, to medical applications, and nuclear astrophysics. It is a well-observed result that different nuclear input models sensitively affect HF cross section calculations. Less well known however are the effects on calculations originating from model-specific implementation details (such as level density parameter, matching energy, back-shift and giant dipole parameters, as well as effects from non-model aspects, such as experimental data truncation and transmission function energy binning. To investigate the effects or these various aspects, Maxwellian-averaged neutron capture cross sections have been calculated for approximately 340 nuclei. The relative effects of these model details will be discussed.

  15. Transportation Sector Model of the National Energy Modeling System. Volume 2 -- Appendices: Part 3

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1998-01-01

    This Appendix consists of two unpublished reports produced by Energy and Environmental Analysis, Inc., under contract to Oak Ridge National Laboratory. These two reports formed the basis for the subsequent development of the Fuel Economy Model described in Volume 1. They are included in order to document more completely the efforts undertaken to construct a comprehensive model of automobile fuel economy. The supplemental reports are as follows: Supplement 1--Documentation Attributes of Technologies to Improve Automotive Fuel Economy; Supplement 2--Analysis of the Fuel Economy Boundary for 2010 and Comparison to Prototypes.

  16. Diameter structure modeling and the calculation of plantation volume of black poplar clones

    Directory of Open Access Journals (Sweden)

    Andrašev Siniša

    2004-01-01

    Full Text Available A method of diameter structure modeling was applied in the calculation of plantation (stand volume of two black poplar clones in the section Aigeiros (Duby: 618 (Lux and S1-8. Diameter structure modeling by Weibull function makes it possible to calculate the plantation volume by volume line. Based on the comparison of the proposed method with the existing methods, the obtained error of plantation volume was less than 2%. Diameter structure modeling and the calculation of plantation volume by diameter structure model, by the regularity of diameter distribution, enables a better analysis of the production level and assortment structure and it can be used in the construction of yield and increment tables.

  17. Depressurization accident analysis of MPBR by PBRSIM with chemical reaction model

    International Nuclear Information System (INIS)

    No, Hee Cheon; Kadak, A. C.

    2002-01-01

    The simple model for natural circulation is implemented into PBR S IM to provide air inlet velocity from the containment air space. For the friction and form loss only the pebble region is considered conservatively modeling laminar flow through a packed bed. For the chemical reaction model of PBR S IM the oxidation rate is determined as the minimum value of three mechanisms estimated at each time step: oxygen mass flow rate entering the bottom of the reflector, oxidation rate by kinetics, and oxygen mass flow rate arriving at the graphite surface by diffusion. Oxygen mass flux arriving at the graphite surface by diffusion is estimated based on energy-mass analogy. Two types of exothermic chemical reaction are considered: (C + zO 2 → xCO + yCO 2 ) and (2CO + O 2 2CO 2 ). The heterogeneous and homogeneous chemical reaction rates by kinetics are determined by INEEL and Bruno correlations, respectively. The instantaneous depressurization accident of MPBR is simulated using PBR S IM with chemical model. The air inlet velocity is initially rapidly dropped within 10 hr and reaches a saturation value of about 1.5cm/s. The oxidation rate by the diffusion process becomes lower than that by the chemical kinetics above 600K. The maximum pebble bed temperatures without and with chemical reaction reach the peak values of 1560 and 1617 .deg. C at 80 hr and 92 hr, respectively. As the averaged temperatures in the bottom reflector and the pebble bed regions increase with time, (C+1/2O2 ->CO) reaction becomes dominant over (C+O 2 →CO 2 ) reaction. Also, the CO generated by (C+1/2O 2 →CO) reaction will be consumed by (2CO+O 2 →2CO 2 ) reaction and the energy homogeneously generated by this CO depletion reaction becomes dominant over the heterogeneous reaction

  18. New model of chlorine-wall reaction for simulating chlorine concentration in drinking water distribution systems.

    Science.gov (United States)

    Fisher, Ian; Kastl, George; Sathasivan, Arumugam

    2017-11-15

    Accurate modelling of chlorine concentrations throughout a drinking water system needs sound mathematical descriptions of decay mechanisms in bulk water and at pipe walls. Wall-reaction rates along pipelines in three different systems were calculated from differences between field chlorine profiles and accurately modelled bulk decay. Lined pipes with sufficiently large diameters (>500 mm) and higher chlorine concentrations (>0.5 mg/L) had negligible wall-decay rates, compared with bulk-decay rates. Further downstream, wall-reaction rate consistently increased (peaking around 0.15 mg/dm 2 /h) as chlorine concentration decreased, until mass-transport to the wall was controlling wall reaction. These results contradict wall-reaction models, including those incorporated in the EPANET software, which assume wall decay is of either zero-order (constant decay rate) or first-order (wall-decay rate reduces with chlorine concentration). Instead, results are consistent with facilitation of the wall reaction by biofilm activity, rather than surficial chemical reactions. A new model of wall reaction combines the effect of biofilm activity moderated by chlorine concentration and mass-transport limitation. This wall reaction model, with an accurate bulk chlorine decay model, is essential for sufficiently accurate prediction of chlorine residuals towards the end of distribution systems and therefore control of microbial contamination. Implementing this model in EPANET-MSX (or similar) software enables the accurate chlorine modelling required for improving disinfection strategies in drinking water networks. New insight into the effect of chlorine on biofilm can also assist in controlling biofilm to maintain chlorine residuals. Copyright © 2017 Elsevier Ltd. All rights reserved.

  19. A simple recipe for modeling reaction-rate in flows with turbulent-combustion

    Science.gov (United States)

    Girimaji, Sharath S.

    1991-01-01

    A computationally viable scheme to account for chemical reaction in turbulent flows is presented. The multivariate beta-pdf model for multiple scalar mixing forms the basis of this scheme. Using the model scalar joint pdf and a general form of the instantaneous reaction-rate, the unclosed chemical reaction terms are expressed as simple functions of scalar means and the turbulent scalar energy. The calculation procedure requires that the mean scalar equations and only one other transport equation - for the turbulent scalar energy - be solved.

  20. Three Software Tools for Viewing Sectional Planes, Volume Models, and Surface Models of a Cadaver Hand.

    Science.gov (United States)

    Chung, Beom Sun; Chung, Min Suk; Shin, Byeong Seok; Kwon, Koojoo

    2018-02-19

    The hand anatomy, including the complicated hand muscles, can be grasped by using computer-assisted learning tools with high quality two-dimensional images and three-dimensional models. The purpose of this study was to present up-to-date software tools that promote learning of stereoscopic morphology of the hand. On the basis of horizontal sectioned images and outlined images of a male cadaver, vertical planes, volume models, and surface models were elaborated. Software to browse pairs of the sectioned and outlined images in orthogonal planes and software to peel and rotate the volume models, as well as a portable document format (PDF) file to select and rotate the surface models, were produced. All of the software tools were downloadable free of charge and usable off-line. The three types of tools for viewing multiple aspects of the hand could be adequately employed according to individual needs. These new tools involving the realistic images of a cadaver and the diverse functions are expected to improve comprehensive knowledge of the hand shape. © 2018 The Korean Academy of Medical Sciences.

  1. MetRxn: a knowledgebase of metabolites and reactions spanning metabolic models and databases

    Directory of Open Access Journals (Sweden)

    Kumar Akhil

    2012-01-01

    Full Text Available Abstract Background Increasingly, metabolite and reaction information is organized in the form of genome-scale metabolic reconstructions that describe the reaction stoichiometry, directionality, and gene to protein to reaction associations. A key bottleneck in the pace of reconstruction of new, high-quality metabolic models is the inability to directly make use of metabolite/reaction information from biological databases or other models due to incompatibilities in content representation (i.e., metabolites with multiple names across databases and models, stoichiometric errors such as elemental or charge imbalances, and incomplete atomistic detail (e.g., use of generic R-group or non-explicit specification of stereo-specificity. Description MetRxn is a knowledgebase that includes standardized metabolite and reaction descriptions by integrating information from BRENDA, KEGG, MetaCyc, Reactome.org and 44 metabolic models into a single unified data set. All metabolite entries have matched synonyms, resolved protonation states, and are linked to unique structures. All reaction entries are elementally and charge balanced. This is accomplished through the use of a workflow of lexicographic, phonetic, and structural comparison algorithms. MetRxn allows for the download of standardized versions of existing genome-scale metabolic models and the use of metabolic information for the rapid reconstruction of new ones. Conclusions The standardization in description allows for the direct comparison of the metabolite and reaction content between metabolic models and databases and the exhaustive prospecting of pathways for biotechnological production. This ever-growing dataset currently consists of over 76,000 metabolites participating in more than 72,000 reactions (including unresolved entries. MetRxn is hosted on a web-based platform that uses relational database models (MySQL.

  2. Development of the Automatic Modeling System for Reaction Mechanisms Using REX+JGG

    Science.gov (United States)

    Takahashi, Takahiro; Kawai, Kohei; Nakai, Hiroyuki; Ema, Yoshinori

    The identification of appropriate reaction models is very helpful for developing chemical vapor deposition (CVD) processes. In this study, we developed an automatic modeling system that analyzes experimental data on the cross- sectional shapes of films deposited on substrates with nanometer- or micrometer-sized trenches. The system then identifies a suitable reaction model to describe the film deposition. The inference engine used by the system to model the reaction mechanism was designed using real-coded genetic algorithms (RCGAs): a generation alternation model named "just generation gap" (JGG) and a real-coded crossover named "real-coded ensemble crossover" (REX). We studied the effect of REX+JGG on the system's performance, and found that the system with REX+JGG was the most accurate and reliable at model identification among the algorithms that we studied.

  3. Diffusion and reaction within porous packing media: a phenomenological model.

    Science.gov (United States)

    Jones, W L; Dockery, J D; Vogel, C R; Sturman, P J

    1993-04-25

    A phenomenological model has been developed to describe biomass distribution and substrate depletion in porous diatomaceous earth (DE) pellets colonized by Pseudomonas aeruginosa. The essential features of the model are diffusion, attachment and detachment to/from pore walls of the biomass, diffusion of substrate within the pellet, and external mass transfer of both substrate and biomass in the bulk fluid of a packed bed containing the pellets. A bench-scale reactor filled with DE pellets was inoculated with P. aeruginosa and operated in plug flow without recycle using a feed containing glucose as the limiting nutrient. Steady-state effluent glucose concentrations were measured at various residence times, and biomass distribution within the pellet was measured at the lowest residence time. In the model, microorganism/substrate kinetics and mass transfer characteristics were predicted from the literature. Only the attachment and detachment parameters were treated as unknowns, and were determined by fitting biomass distribution data within the pellets to the mathematical model. The rate-limiting step in substrate conversion was determined to be internal mass transfer resistance; external mass transfer resistance and microbial kinetic limitations were found to be nearly negligible. Only the outer 5% of the pellets contributed to substrate conversion.

  4. Nicotiana tabacum as model for ozone - plant surface reactions

    Science.gov (United States)

    Jud, Werner; Fischer, Lukas; Wohlfahrt, Georg; Tissier, Alain; Canaval, Eva; Hansel, Armin

    2015-04-01

    Elevated tropospheric ozone concentrations are considered a toxic threat to plants, responsible for global crop losses with associated economic costs of several billion dollars per year. The ensuing injuries have been related to the uptake of ozone through the stomatal pores and oxidative effects damaging the internal leaf tissue. A striking question of current research is the environment and plant specific partitioning of ozone loss between gas phase, stomatal or plant surface sink terms. Here we show results from ozone fumigation experiments using various Nicotiana Tabacum varieties, whose surfaces are covered with different amounts of unsaturated diterpenoids exuded by their glandular trichomes. Exposure to elevated ozone levels (50 to 150 ppbv) for 5 to 15 hours in an exceptionally clean cuvette system did neither result in a reduction of photosynthesis nor caused any visible leaf damage. Both these ozone induced stress effects have been observed previously in ozone fumigation experiments with the ozone sensitive tobacco line Bel-W3. In our case ozone fumigation was accompanied by a continuous release of oxygenated volatile organic compounds, which could be clearly associated to their condensed phase precursors for the first time. Gas phase reactions of ozone were avoided by choosing a high enough gas exchange rate of the plant cuvette system. In the case of the Ambalema variety, that is known to exude only the diterpenoid cis-abienol, ozone fumigation experiments yield the volatiles formaldehyde and methyl vinyl ketone (MVK). The latter could be unequivocally separated from isomeric methacrolein (MACR) by the aid of a Selective Reagent Ion Time-of-Flight Mass Spectrometer (SRI-ToF-MS), which was switched every six minutes from H3O+ to NO+ primary ion mode and vice versa. Consistent with the picture of an ozone protection mechanism caused by reactive diterpenoids at the leaf surface are the results from dark-light experiments. The ozone loss obtained from the

  5. Dynamic Characteristics and Model for Centralization Reaction of Acidic Tailings From Heap Leaching of Uranium Ore

    International Nuclear Information System (INIS)

    Ding Dexin; Liu Yulong; Li Guangyue; Wang Youtuan

    2010-01-01

    Centralization tests were carried out on acidic tailings from heap leaching of uranium ore by using CaO, NaOH and NH 4 OH. The variations of pH with time were measured for the three centralization systems and the dynamic models for the systems were set up by regressing the measured data. The centralization process consists of the fast reaction phase representing the reaction between the centralization agent and the acid on the surface of the tailing's particles and the slow diffusion-reaction phase representing the diffusion-reaction between the centralization agent and the acid within the tailing's particles. The non-linear coupling and feedback function model for the diffusion-reaction of the centralization agent can reflect the process and mode of the centralization reaction. There is a non-linear oscillation in the variation of pH within the centralization systems. The dynamic model for the tailing's centralization reaction can fit the pH variation within the centralization systems. (authors)

  6. The Coherent Flame Model for Turbulent Chemical Reactions

    Science.gov (United States)

    1977-01-01

    numerical integration of the resulting differential equations. The model predicts the flame length and superficial comparison with experiments suggest a...value for the single universal constant. The theory correctly predicts the change of flame length with changes in stoich- iometric ratio for the...indicate the X will be some where between 0.1 and 0.5. Figure 13 is presented to show the effect of equivalence ratio, , on the flame length when the

  7. Transportation Sector Model of the National Energy Modeling System. Volume 2 -- Appendices: Part 2

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1998-01-01

    The attachments contained within this appendix provide additional details about the model development and estimation process which do not easily lend themselves to incorporation in the main body of the model documentation report. The information provided in these attachments is not integral to the understanding of the model`s operation, but provides the reader with opportunity to gain a deeper understanding of some of the model`s underlying assumptions. There will be a slight degree of replication of materials found elsewhere in the documentation, made unavoidable by the dictates of internal consistency. Each attachment is associated with a specific component of the transportation model; the presentation follows the same sequence of modules employed in Volume 1. The following attachments are contained in Appendix F: Fuel Economy Model (FEM)--provides a discussion of the FEM vehicle demand and performance by size class models; Alternative Fuel Vehicle (AFV) Model--describes data input sources and extrapolation methodologies; Light-Duty Vehicle (LDV) Stock Model--discusses the fuel economy gap estimation methodology; Light Duty Vehicle Fleet Model--presents the data development for business, utility, and government fleet vehicles; Light Commercial Truck Model--describes the stratification methodology and data sources employed in estimating the stock and performance of LCT`s; Air Travel Demand Model--presents the derivation of the demographic index, used to modify estimates of personal travel demand; and Airborne Emissions Model--describes the derivation of emissions factors used to associate transportation measures to levels of airborne emissions of several pollutants.

  8. Hopf bifurcation in a delayed reaction-diffusion-advection population model

    Science.gov (United States)

    Chen, Shanshan; Lou, Yuan; Wei, Junjie

    2018-04-01

    In this paper, we investigate a reaction-diffusion-advection model with time delay effect. The stability/instability of the spatially nonhomogeneous positive steady state and the associated Hopf bifurcation are investigated when the given parameter of the model is near the principle eigenvalue of an elliptic operator. Our results imply that time delay can make the spatially nonhomogeneous positive steady state unstable for a reaction-diffusion-advection model, and the model can exhibit oscillatory pattern through Hopf bifurcation. The effect of advection on Hopf bifurcation values is also considered, and our results suggest that Hopf bifurcation is more likely to occur when the advection rate increases.

  9. Variation in Measurements of Transtibial Stump Model Volume A Comparison of Five Methods

    NARCIS (Netherlands)

    Bolt, A.; de Boer-Wilzing, V. G.; Geertzen, J. H. B.; Emmelot, C. H.; Baars, E. C. T.; Dijkstra, P. U.

    Objective: To determine the right moment for fitting the first prosthesis, it is necessary to know when the volume of the stump has stabilized. The aim of this study is to analyze variation in measurements of transtibial stump model volumes using the water immersion method, the Design TT system, the

  10. 1987 Oak Ridge model conference: Proceedings: Volume 3, Health and safety

    International Nuclear Information System (INIS)

    1987-01-01

    See the abstract for Volume I for general information on the conference. Topics discussed in Volume III include the use of models in handling hazardous materials, communication at waste sites, asbestos, regulatory decisions, emergency planning, training programs, occupational hazards, and protection of subcontractors

  11. Estimating tree bole volume using artificial neural network models for four species in Turkey.

    Science.gov (United States)

    Ozçelik, Ramazan; Diamantopoulou, Maria J; Brooks, John R; Wiant, Harry V

    2010-01-01

    Tree bole volumes of 89 Scots pine (Pinus sylvestris L.), 96 Brutian pine (Pinus brutia Ten.), 107 Cilicica fir (Abies cilicica Carr.) and 67 Cedar of Lebanon (Cedrus libani A. Rich.) trees were estimated using Artificial Neural Network (ANN) models. Neural networks offer a number of advantages including the ability to implicitly detect complex nonlinear relationships between input and output variables, which is very helpful in tree volume modeling. Two different neural network architectures were used and produced the Back propagation (BPANN) and the Cascade Correlation (CCANN) Artificial Neural Network models. In addition, tree bole volume estimates were compared to other established tree bole volume estimation techniques including the centroid method, taper equations, and existing standard volume tables. An overview of the features of ANNs and traditional methods is presented and the advantages and limitations of each one of them are discussed. For validation purposes, actual volumes were determined by aggregating the volumes of measured short sections (average 1 meter) of the tree bole using Smalian's formula. The results reported in this research suggest that the selected cascade correlation artificial neural network (CCANN) models are reliable for estimating the tree bole volume of the four examined tree species since they gave unbiased results and were superior to almost all methods in terms of error (%) expressed as the mean of the percentage errors. 2009 Elsevier Ltd. All rights reserved.

  12. DEPENDENCE OF X-RAY BURST MODELS ON NUCLEAR REACTION RATES

    Energy Technology Data Exchange (ETDEWEB)

    Cyburt, R. H.; Keek, L.; Schatz, H. [National Superconducting Cyclotron Laboratory, Michigan State University, East Lansing, MI 48824 (United States); Amthor, A. M. [Department of Physics and Astronomy, Bucknell University, Lewisburg, PA 17837 (United States); Heger, A.; Meisel, Z.; Smith, K. [Joint Institute for Nuclear Astrophysics (JINA), Michigan State University, East Lansing, MI 48824 (United States); Johnson, E. [Department of Physics and Astronomy, Michigan State University, East Lansing, MI 48824 (United States)

    2016-10-20

    X-ray bursts are thermonuclear flashes on the surface of accreting neutron stars, and reliable burst models are needed to interpret observations in terms of properties of the neutron star and the binary system. We investigate the dependence of X-ray burst models on uncertainties in (p, γ ), ( α , γ ), and ( α , p) nuclear reaction rates using fully self-consistent burst models that account for the feedbacks between changes in nuclear energy generation and changes in astrophysical conditions. A two-step approach first identified sensitive nuclear reaction rates in a single-zone model with ignition conditions chosen to match calculations with a state-of-the-art 1D multi-zone model based on the Kepler stellar evolution code. All relevant reaction rates on neutron-deficient isotopes up to mass 106 were individually varied by a factor of 100 up and down. Calculations of the 84 changes in reaction rate with the highest impact were then repeated in the 1D multi-zone model. We find a number of uncertain reaction rates that affect predictions of light curves and burst ashes significantly. The results provide insights into the nuclear processes that shape observables from X-ray bursts, and guidance for future nuclear physics work to reduce nuclear uncertainties in X-ray burst models.

  13. Reaction network modelling for kinetic parameters of pyrolytic reactions of CHON extractants in nuclear fuel processing waste management. Contributed Paper IT-07

    International Nuclear Information System (INIS)

    Gaikar, Vilas G.; Thaore, Vaishali

    2014-01-01

    The recovery and purification of plutonium (Pu) from uranium (U) and of U from Thorium (Th) in spent nuclear fuel reprocessing is accomplished by processes that employ organophosphorous compounds as extractants.The main objective of the present work was to develop a suitable kinetic model and to determine the kinetic parameters of the set of reactions involved in the pyrolysis of amides by fitting the experimental data in the reaction network model. The experimental data and analysis are expected to be useful in the steam pyrolysis of amide waste in fuel reprocessing in the nuclear industry. The basic approach was to understand the reaction mechanism of the steam pyrolysis of amides and then to estimate the reaction rate constants for the generation and consumption of different species by solving the model equations, allowing for the determination of important species in the reaction network

  14. Ozone production in the reaction of T2 and O2 gas: A comparison of experimental results and model predictions

    International Nuclear Information System (INIS)

    Failor, R.A.; Souers, P.C.; Magnotta, F.

    1992-01-01

    Ozone, predicted to be an important intermediate species in T 2 oxidation, was monitored in situ by UV absorption spectroscopy for 0.01-1.0 mol % T 2 in O 2 (1 atm, 298 K). These are the first measurements of a tritium oxidation reaction intermediate. The experimental results were compared with the predictions of the author's comprehensive model of tritium oxidation. The experimentally determined temporal variation in ozone concentration is qualitatively reproduced by the model. As predicted, the measured initial rate of ozone production varied linearly with the initial T 2 concentration ([T 2 ] o ), but with a value one-third of that predicted. The steady-state ozone concentration ([O 3 ] ss ) a factor of 4 larger than predicted for a 1.0% T 2 -O 2 mixture. Addition of H 2 to the T 2 O 2 mixture, to differentiate between the radiolytic and chemical behavior of the tritium, produced a decrease in [O 3 ] ss which was larger than predicted. Changing the reaction cell surface-to-volume ratio showed indications of minor surface removal of ozone. No reasonable variation in model input parameters brought both the predicted initial ozone production rates and steady-state concentrations of ozone into agreement with the experimental results. Though qualitative agreement was achieved, further studies, with emphasis on surface effects, are necessary to explain quantitative differences and gain a greater understanding of the oxidation mechanism. 27 refs., 11 figs., 4 tabs

  15. Use of shell model calculations in R-matrix studies of neutron-induced reactions

    International Nuclear Information System (INIS)

    Knox, H.D.

    1986-01-01

    R-matrix analyses of neutron-induced reactions for many of the lightest p-shell nuclei are difficult due to a lack of distinct resonance structure in the reaction cross sections. Initial values for the required R-matrix parameters, E,sub(lambda) and γsub(lambdac) for states in the compound system, can be obtained from shell model calculations. In the present work, the results of recent shell model calculations for the lithium isotopes have been used in R-matrix analyses of 6 Li+n and 7 Li+n reactions for E sub(n) 7 Li and 8 Li on the 6 Li+n and 7 Li+n reaction mechanisms and cross sections are discussed. (author)

  16. Review of air quality modeling techniques. Volume 8

    International Nuclear Information System (INIS)

    Rosen, L.C.

    1977-01-01

    Air transport and diffusion models which are applicable to the assessment of the environmental effects of nuclear, geothermal, and fossil-fuel electric generation are reviewed. The general classification of models and model inputs are discussed. A detailed examination of the statistical, Gaussian plume, Gaussian puff, one-box and species-conservation-of-mass models is given. Representative models are discussed with attention given to the assumptions, input data requirement, advantages, disadvantages and applicability of each

  17. NATO Reference Mobility Model. Edition I. Users Guide. Volume I

    Science.gov (United States)

    1979-10-01

    C TOTAL ERAKING FCRCE - SCIL /SLOPE/VEHICLE C --- ----.----------- C 275 R-2WJ58# VCLUIJE I PAGE A-103 APPEND-IX A - LISTING CF O.CFAt’ NRtPM C 1...sGCW vN1RAV ,SFTYPC 9TBF I- c r-------------------------~e e C tPAXIMUP BRAKING FCRCE * SCIL /SL OP E/V ENICLE/ DRIVER C --------------------- C C 1. VAR...CONTINUE GO TC 2160 ,ýObO IFl IST ,NE, 21 GC TG 2110i 317 R-20358, VOLUME I PAGE A-145 APPENDIX A - LISTING CF FRGG/iAM NAMM C 8. COARSE GRAINED SCIL IF

  18. 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.

  19. Quantum-chemical study of halogenophyl interactions. 2. Modelling of halogenophyl reactions with participation chlorophosphonium

    International Nuclear Information System (INIS)

    Kobychev, V.B.; Virkovskaya, N.M.; Timokhin, B.V.; Golubin, A.I.

    1997-01-01

    Calculations of the model reactions (P(CH 3 ) n Cl 4-n + +Hlg - →P(CH 3 ) n Cl 3-n +Cl+Hg (Hlg=Cl, Br, I; n=0,1,2). It is shown that chlorine atom is a preferable object. The calculated heat of alogenophyl reactions is the highest one for PCl 4 + and decreases by substitution of chlorine atoms through methyl groups. The potential curves for all reactions contain the minima, corresponding to the complexes with the linear triad P-Cl-Hlg

  20. Kinetics of heterogeneous chemical reactions: a theoretical model for the accumulation of pesticides in soil.

    Science.gov (United States)

    Lin, S H; Sahai, R; Eyring, H

    1971-04-01

    A theoretical model for the accumulation of pesticides in soil has been proposed and discussed from the viewpoint of heterogeneous reaction kinetics with a basic aim to understand the complex nature of soil processes relating to the environmental pollution. In the bulk of soil, the pesticide disappears by diffusion and a chemical reaction; the rate processes considered on the surface of soil are diffusion, chemical reaction, vaporization, and regular pesticide application. The differential equations involved have been solved analytically by the Laplace-transform method.

  1. KEMOD: A mixed chemical kinetic and equilibrium model of aqueous and solid phase geochemical reactions

    International Nuclear Information System (INIS)

    Yeh, G.T.; Iskra, G.A.

    1995-01-01

    This report presents the development of a mixed chemical Kinetic and Equilibrium MODel in which every chemical species can be treated either as a equilibrium-controlled or as a kinetically controlled reaction. The reaction processes include aqueous complexation, adsorption/desorption, ion exchange, precipitation/dissolution, oxidation/reduction, and acid/base reactions. Further development and modification of KEMOD can be made in: (1) inclusion of species switching solution algorithms, (2) incorporation of the effect of temperature and pressure on equilibrium and rate constants, and (3) extension to high ionic strength

  2. Dynamic Analysis of a Reaction-Diffusion Rumor Propagation Model

    Science.gov (United States)

    Zhao, Hongyong; Zhu, Linhe

    2016-06-01

    The rapid development of the Internet, especially the emergence of the social networks, leads rumor propagation into a new media era. Rumor propagation in social networks has brought new challenges to network security and social stability. This paper, based on partial differential equations (PDEs), proposes a new SIS rumor propagation model by considering the effect of the communication between the different rumor infected users on rumor propagation. The stabilities of a nonrumor equilibrium point and a rumor-spreading equilibrium point are discussed by linearization technique and the upper and lower solutions method, and the existence of a traveling wave solution is established by the cross-iteration scheme accompanied by the technique of upper and lower solutions and Schauder’s fixed point theorem. Furthermore, we add the time delay to rumor propagation and deduce the conditions of Hopf bifurcation and stability switches for the rumor-spreading equilibrium point by taking the time delay as the bifurcation parameter. Finally, numerical simulations are performed to illustrate the theoretical results.

  3. Modeling of the flame propagation in coal-dust- methane air mixture in an enclosed sphere volume

    International Nuclear Information System (INIS)

    Krainov, A Yu; Moiseeva, K M

    2016-01-01

    The results of the numerical simulation of the flame front propagation in coal-dust- methane-air mixture in an enclosed volume with the ignition source in the center of the volume are presented. The mathematical model is based on a dual-velocity two-phase model of the reacting gas-dispersion medium. The system of equations includes the mass-conversation equation, the impulse-conversation equation, the total energy-conversation equation of the gas and particles taking into account the thermal conductivity and chemical reactions in the gas and on the particle surface, mass-conversation equation of the mixture gas components considering the diffusion and the burn-out and the particle burn-out equation. The influence of the coal particle mass on the pressure in the volume after the mixture burn out and on the burn-out time has been investigated. It has been shown that the burning rate of the coal-dust methane air mixtures depends on the coal particle size. (paper)

  4. Modelling the monetary policy reaction function of the Colombian Central Bank

    OpenAIRE

    Otero, Jesus; Ramírez, Manuel

    2008-01-01

    This paper proposes a simple Ordered Probit model to analyse the monetary policy reaction function of the Colombian Central Bank. There is evidence that the reaction function is asymmetric, in the sense that the Bank increases the Bank rate when the gap between observed inflation and the inflation target (lagged once) is positive, but it does not reduce the Bank rate when the gap is negative. This behaviour suggests that the Bank is more interested in fulfilling the announced inflation target...

  5. A minimally-resolved immersed boundary model for reaction-diffusion problems

    OpenAIRE

    Pal Singh Bhalla, A; Griffith, BE; Patankar, NA; Donev, A

    2013-01-01

    We develop an immersed boundary approach to modeling reaction-diffusion processes in dispersions of reactive spherical particles, from the diffusion-limited to the reaction-limited setting. We represent each reactive particle with a minimally-resolved "blob" using many fewer degrees of freedom per particle than standard discretization approaches. More complicated or more highly resolved particle shapes can be built out of a collection of reactive blobs. We demonstrate numerically that the blo...

  6. Quantum chemical modeling of enzymatic reactions: the case of 4-oxalocrotonate tautomerase.

    Science.gov (United States)

    Sevastik, Robin; Himo, Fahmi

    2007-12-01

    The reaction mechanism of 4-oxalocrotonate tautomerase (4-OT) is studied using the density functional theory method B3LYP. This enzyme catalyzes the isomerisation of unconjugated alpha-keto acids to their conjugated isomers. Two different quantum chemical models of the active site are devised and the potential energy curves for the reaction are computed. The calculations support the proposed reaction mechanism in which Pro-1 acts as a base to shuttle a proton from the C3 to the C5 position of the substrate. The first step (proton transfer from C3 to proline) is shown to be the rate-limiting step. The energy of the charge-separated intermediate (protonated proline-deprotonated substrate) is calculated to be quite low, in accordance with measured pKa values. The results of the two models are used to evaluate the methodology employed in modeling enzyme active sites using quantum chemical cluster models.

  7. HELP: a model for evaluating the feasibility of using various chemical reaction systems as electronic lasers

    Energy Technology Data Exchange (ETDEWEB)

    Herbelin, J M; Cohen, N

    1975-09-01

    An analytical model for estimating the minimum requirements of a chemically pumped electronic laser is developed. From a knowledge of the basic spectroscopic and thermodynamic properties of a particular reaction, the model can quickly classify the system in accordance with the feasibility of generating stimulated emission at different possible wavelengths. Sample calculations of the reactions of barium atoms with nitrous oxide and nitrogen dioxide indicate that the model is sufficiently sensitive to distinguish between very similar systems and, therefore, should be useful in providing classification criteria in the search for a chemically pumped electronic laser.

  8. Model calculations of excitation functions of neutron-induced reactions on Rh

    International Nuclear Information System (INIS)

    Strohmaier, Brigitte

    1995-01-01

    Cross sections of neutron-induced reactions on 103 Rh have been calculated by means of the statistical model and the coupled-channels optical model for incident-neutron energies up to 30 MeV. The incentive for this study was a new measurement of the 103 Rh(n, n') 103m Rh cross section which will - together with the present calculations -enter into a dosimetry-reaction evaluation. The validation of the model parameters relied on nuclear-structure data as far as possible. (author)

  9. Coupled enzyme reactions performed in heterogeneous reaction media: experiments and modeling for glucose oxidase and horseradish peroxidase in a PEG/citrate aqueous two-phase system.

    Science.gov (United States)

    Aumiller, William M; Davis, Bradley W; Hashemian, Negar; Maranas, Costas; Armaou, Antonios; Keating, Christine D

    2014-03-06

    The intracellular environment in which biological reactions occur is crowded with macromolecules and subdivided into microenvironments that differ in both physical properties and chemical composition. The work described here combines experimental and computational model systems to help understand the consequences of this heterogeneous reaction media on the outcome of coupled enzyme reactions. Our experimental model system for solution heterogeneity is a biphasic polyethylene glycol (PEG)/sodium citrate aqueous mixture that provides coexisting PEG-rich and citrate-rich phases. Reaction kinetics for the coupled enzyme reaction between glucose oxidase (GOX) and horseradish peroxidase (HRP) were measured in the PEG/citrate aqueous two-phase system (ATPS). Enzyme kinetics differed between the two phases, particularly for the HRP. Both enzymes, as well as the substrates glucose and H2O2, partitioned to the citrate-rich phase; however, the Amplex Red substrate necessary to complete the sequential reaction partitioned strongly to the PEG-rich phase. Reactions in ATPS were quantitatively described by a mathematical model that incorporated measured partitioning and kinetic parameters. The model was then extended to new reaction conditions, i.e., higher enzyme concentration. Both experimental and computational results suggest mass transfer across the interface is vital to maintain the observed rate of product formation, which may be a means of metabolic regulation in vivo. Although outcomes for a specific system will depend on the particulars of the enzyme reactions and the microenvironments, this work demonstrates how coupled enzymatic reactions in complex, heterogeneous media can be understood in terms of a mathematical model.

  10. Aromatic products from reaction of lignin model compounds with UV-alkaline peroxide

    International Nuclear Information System (INIS)

    Sun, Y.P.; Wallis, A.F.A.; Nguyen, K.L.

    1997-01-01

    A series of guaiacyl and syringyl lignin model compounds and their methylated analogues were reacted with alkaline hydrogen peroxide while irradiating with UV light at 254 nm. The aromatic products obtained were investigated by gas chromatography-mass spectrometry (GC-MS). Guaiacol, syringol and veratrol gave no detectable aromatic products. However, syringol methyl ether gave small amounts of aromatic products, resulting from ring substitution and methoxyl displacement by hydroxyl radicals. Reaction of vanillin and syringaldehyde gave the Dakin reaction products, methoxy-1,4-hydroquinones, while reaction of their methyl ethers yielded benzoic acids. Acetoguaiacone, acetosyringone and their methyl ethers afforded several hydroxylated aromatic products, but no aromatic products were identified in the reaction mixtures from guaiacylpropane and syringylpropane. In contrast, veratrylpropane gave a mixture from which 17 aromatic hydroxylated compounds were identified. It is concluded that for phenolic lignin model compounds, particularly those possessing electrondonating aromatic ring substituents, ring-cleavage reactions involving superoxide radical anions are dominant, whereas for non-phenolic lignin models, hydroxylation reactions through attack of hydroxyl radicals prevail

  11. SOCON: a computer model for analyzing the behavior of sodium-concrete reactions

    International Nuclear Information System (INIS)

    Nguyen, D.G.; Muhlestein, L.D.

    1985-03-01

    Guided by experimental evidence available to date, ranging from basic laboratory studies to large scale tests, a mechanistic computer model (the SOCON model) has been developed to analyze the behavior of SOdium-CONcrete reactions. The model accounts for the thermal, chemical and mechanical phenomena which interact to determine the consequences of the reactions. Reaction limiting mechanisms could be any process which reduces water release and sodium transport to fresh concrete; the buildup of the inert reaction product layer would increase the resistance to sodium transport; water dry-out would decrease the bubble agitation transport mechanism. However, stress-induced failure of concrete, such as spalling, crushing and cracking, and a massive release of gaseous products (hydrogen, water vapor and CO 2 ) would increase the transport of sodium to the reaction zone. The results of SOCON calculations are in excellent agreement with measurements obtained from large-scale sodium-limestone concrete reaction tests of duration up to 100 hours conducted at the Hanford Engineering Development Laboratory. 8 refs., 7 figs

  12. Finite element modeling of contaminant transport in soils including the effect of chemical reactions.

    Science.gov (United States)

    Javadi, A A; Al-Najjar, M M

    2007-05-17

    The movement of chemicals through soils to the groundwater is a major cause of degradation of water resources. In many cases, serious human and stock health implications are associated with this form of pollution. Recent studies have shown that the current models and methods are not able to adequately describe the leaching of nutrients through soils, often underestimating the risk of groundwater contamination by surface-applied chemicals, and overestimating the concentration of resident solutes. Furthermore, the effect of chemical reactions on the fate and transport of contaminants is not included in many of the existing numerical models for contaminant transport. In this paper a numerical model is presented for simulation of the flow of water and air and contaminant transport through unsaturated soils with the main focus being on the effects of chemical reactions. The governing equations of miscible contaminant transport including advection, dispersion-diffusion and adsorption effects together with the effect of chemical reactions are presented. The mathematical framework and the numerical implementation of the model are described in detail. The model is validated by application to a number of test cases from the literature and is then applied to the simulation of a physical model test involving transport of contaminants in a block of soil with particular reference to the effects of chemical reactions. Comparison of the results of the numerical model with the experimental results shows that the model is capable of predicting the effects of chemical reactions with very high accuracy. The importance of consideration of the effects of chemical reactions is highlighted.

  13. Bifurcation Analysis of Gene Propagation Model Governed by Reaction-Diffusion Equations

    Directory of Open Access Journals (Sweden)

    Guichen Lu

    2016-01-01

    Full Text Available We present a theoretical analysis of the attractor bifurcation for gene propagation model governed by reaction-diffusion equations. We investigate the dynamical transition problems of the model under the homogeneous boundary conditions. By using the dynamical transition theory, we give a complete characterization of the bifurcated objects in terms of the biological parameters of the problem.

  14. The hydration of slag, part 2: reaction models for blended cement

    NARCIS (Netherlands)

    Chen, Wei; Brouwers, H.J.H.

    2007-01-01

    The hydration of slag-blended cement is studied by considering the interaction between the hydrations of slag and Portland cement clinker. Three reaction models for the slag-blended cement are developed based on stoichiometric calculations. These models correlate the compositions of the unhydrated

  15. Models based on multichannel R-matrix theory for evaluating light element reactions

    International Nuclear Information System (INIS)

    Dodder, D.C.; Hale, G.M.; Nisley, R.A.; Witte, K.; Young, P.G.

    1975-01-01

    Multichannel R-matrix theory has been used as a basis for models for analysis and evaluation of light nuclear systems. These models have the characteristic that data predictions can be made utilizing information derived from other reactions related to the one of primary interest. Several examples are given where such an approach is valid and appropriate. (auth.)

  16. A kinetic model for the glucose/glycine Maillard reaction pathways

    NARCIS (Netherlands)

    Martins, S.I.F.S.; Boekel, van M.A.J.S.

    2005-01-01

    A comprehensive kinetic model for the glucose/glycine Maillard reaction is proposed based on an approach called multiresponse kinetic modelling. Special attention was paid to reactants, intermediates and end products: -fructose, N-(1-deoxy--fructos-1-yl)-glycine (DFG), 1-deoxy-2,3-hexodiulose and

  17. Modelling of chalcopyrite oxidation reactions in the Outokumpu flash smelting process

    Energy Technology Data Exchange (ETDEWEB)

    Ahokainen, T.; Jokilaakso, A. [Helsinki Univ. of Technology, Otaniemi (Finland)

    1996-12-31

    A mathematical model for simulating oxidation reactions of chalcopyrite particles together with momentum, heat and mass transfer between particle and gas phase in a flash smelting furnace reaction shaft is presented. In simulation, the equations governing the gas flow are solved numerically with a commercial fluid flow package, Phoenics. The particle phase is introduced into the gas flow by a Particle Source In Cell (PSIC) - technique, where a number of discrete particles is tracked in a gas flow and the relevant source terms for momentum, mass, and heat transfer are added to the gas phase equations. The gas phase equations used are elliptic in nature and the fluid turbulence is described by the (k-{epsilon}) -model. Thermal gas phase radiation is simulated with a six-flux radiation model. The chemical reactions of concentrate particles are assumed to happen at two sharp interfaces, and a shrinking core model is applied to describe the mass transfer of chemical species through the reaction product layer. In a molten state, the oxygen consumption is controlled by a film penetration concept. The reacting concentrate particles are a mixture of chalcopyrite and silica. Also a certain amount of pure inert silica is fed to the process as flux. In the simulations the calculation domain includes the concentrate burner and a cylindrical reaction shaft of an industrial scale flash smelting furnace. Some examples about the simulations carried out by the combustion model are presented. (author)

  18. Role of delta excitations in pion-, photon- and nucleon-nucleus reactions studied with microscopic models

    International Nuclear Information System (INIS)

    Engel, A.

    1995-01-01

    Delta excitation plays a prominent role in intermediate heavy reactions. In this paper, comment is made on the calculations done for pion-, photon- and nucleon-nucleus reactions using the Boltzmann-Uehling-Uhlenbeck (BUU) model and the antisymmetrized molecular dynamics (AMD) model. First, it is recalled how to include delta degrees in microscopic models in general. Then, the comparison of the microscopic calculation performed by the author with the experimental data is presented. Deltas in microscopic models are discussed. Pion-nucleus reactions have been studied since pion beams became available, especially for exploring the delta resonance in a nuclear medium. The dependence of pion absorption cross section on incident pion energy is shown. The photon-induced pion production in the resonance energy region was studied with the BUU model. The calculated results of neutral pion photo-production are shown. In both inelastic proton scattering and (p,n) charge exchange reaction, the excitation of delta resonance can be observed clearly in the experimental data. The results of the AMD calculation for 12 C(p,p') reaction are shown. (K.I.)

  19. Modelling of chalcopyrite oxidation reactions in the Outokumpu flash smelting process

    Energy Technology Data Exchange (ETDEWEB)

    Ahokainen, T; Jokilaakso, A [Helsinki Univ. of Technology, Otaniemi (Finland)

    1997-12-31

    A mathematical model for simulating oxidation reactions of chalcopyrite particles together with momentum, heat and mass transfer between particle and gas phase in a flash smelting furnace reaction shaft is presented. In simulation, the equations governing the gas flow are solved numerically with a commercial fluid flow package, Phoenics. The particle phase is introduced into the gas flow by a Particle Source In Cell (PSIC) - technique, where a number of discrete particles is tracked in a gas flow and the relevant source terms for momentum, mass, and heat transfer are added to the gas phase equations. The gas phase equations used are elliptic in nature and the fluid turbulence is described by the (k-{epsilon}) -model. Thermal gas phase radiation is simulated with a six-flux radiation model. The chemical reactions of concentrate particles are assumed to happen at two sharp interfaces, and a shrinking core model is applied to describe the mass transfer of chemical species through the reaction product layer. In a molten state, the oxygen consumption is controlled by a film penetration concept. The reacting concentrate particles are a mixture of chalcopyrite and silica. Also a certain amount of pure inert silica is fed to the process as flux. In the simulations the calculation domain includes the concentrate burner and a cylindrical reaction shaft of an industrial scale flash smelting furnace. Some examples about the simulations carried out by the combustion model are presented. (author)

  20. VIPRE-01. a thermal-hydraulic analysis code for reactor cores. Volume 1. Mathematical modeling

    International Nuclear Information System (INIS)

    Stewart, C.W.; Cuta, J.M.; Koontz, A.S.; Kelly, J.M.; Basehore, K.L.; George, T.L.; Rowe, D.S.

    1983-04-01

    VIPRE (Versatile Internals and Component Program for Reactors; EPRI) has been developed for nuclear power utility thermal-hydraulic analysis applications. It is designed to help evaluate nuclear reactor core safety limits including minimum departure from nucleate boiling ratio (MDNBR), critical power ratio (CPR), fuel and clad temperatures, and coolant state in normal operation and assumed accident conditions. This volume (Volume 1: Mathematical Modeling) explains the major thermal hydraulic models and supporting correlations in detail

  1. Golden rule kinetics of transfer reactions in condensed phase: The microscopic model of electron transfer reactions in disordered solid matrices

    International Nuclear Information System (INIS)

    Basilevsky, M. V.; Mitina, E. A.; Odinokov, A. V.; Titov, S. V.

    2013-01-01

    The algorithm for a theoretical calculation of transfer reaction rates for light quantum particles (i.e., the electron and H-atom transfers) in non-polar solid matrices is formulated and justified. The mechanism postulated involves a local mode (an either intra- or inter-molecular one) serving as a mediator which accomplishes the energy exchange between the reacting high-frequency quantum mode and the phonon modes belonging to the environment. This approach uses as a background the Fermi golden rule beyond the usually applied spin-boson approximation. The dynamical treatment rests on the one-dimensional version of the standard quantum relaxation equation for the reduced density matrix, which describes the frequency fluctuation spectrum for the local mode under consideration. The temperature dependence of a reaction rate is controlled by the dimensionless parameter ξ 0 =ℏω 0 /k B T where ω 0 is the frequency of the local mode and T is the temperature. The realization of the computational scheme is different for the high/intermediate (ξ 0 0 ≫ 1) temperature ranges. For the first (quasi-classical) kinetic regime, the Redfield approximation to the solution of the relaxation equation proved to be sufficient and efficient in practical applications. The study of the essentially quantum-mechanical low-temperature kinetic regime in its asymptotic limit requires the implementation of the exact relaxation equation. The coherent mechanism providing a non-vanishing reaction rate has been revealed when T→ 0. An accurate computational methodology for the cross-over kinetic regime needs a further elaboration. The original model of the hopping mechanism for electronic conduction in photosensitive organic materials is considered, based on the above techniques. The electron transfer (ET) in active centers of such systems proceeds via local intra- and intermolecular modes. The active modes, as a rule, operate beyond the kinetic regimes, which are usually postulated in the

  2. Golden rule kinetics of transfer reactions in condensed phase: The microscopic model of electron transfer reactions in disordered solid matrices

    Energy Technology Data Exchange (ETDEWEB)

    Basilevsky, M. V.; Mitina, E. A. [Photochemistry Center, Russian Academy of Sciences, 7a, Novatorov ul., Moscow (Russian Federation); Odinokov, A. V. [Photochemistry Center, Russian Academy of Sciences, 7a, Novatorov ul., Moscow (Russian Federation); National Research Nuclear University “MEPhI,” 31, Kashirskoye shosse, Moscow (Russian Federation); Titov, S. V. [Karpov Institute of Physical Chemistry, 3-1/12, Building 6, Obuha pereulok, Moscow (Russian Federation)

    2013-12-21

    The algorithm for a theoretical calculation of transfer reaction rates for light quantum particles (i.e., the electron and H-atom transfers) in non-polar solid matrices is formulated and justified. The mechanism postulated involves a local mode (an either intra- or inter-molecular one) serving as a mediator which accomplishes the energy exchange between the reacting high-frequency quantum mode and the phonon modes belonging to the environment. This approach uses as a background the Fermi golden rule beyond the usually applied spin-boson approximation. The dynamical treatment rests on the one-dimensional version of the standard quantum relaxation equation for the reduced density matrix, which describes the frequency fluctuation spectrum for the local mode under consideration. The temperature dependence of a reaction rate is controlled by the dimensionless parameter ξ{sub 0}=ℏω{sub 0}/k{sub B}T where ω{sub 0} is the frequency of the local mode and T is the temperature. The realization of the computational scheme is different for the high/intermediate (ξ{sub 0} < 1 − 3) and for low (ξ{sub 0}≫ 1) temperature ranges. For the first (quasi-classical) kinetic regime, the Redfield approximation to the solution of the relaxation equation proved to be sufficient and efficient in practical applications. The study of the essentially quantum-mechanical low-temperature kinetic regime in its asymptotic limit requires the implementation of the exact relaxation equation. The coherent mechanism providing a non-vanishing reaction rate has been revealed when T→ 0. An accurate computational methodology for the cross-over kinetic regime needs a further elaboration. The original model of the hopping mechanism for electronic conduction in photosensitive organic materials is considered, based on the above techniques. The electron transfer (ET) in active centers of such systems proceeds via local intra- and intermolecular modes. The active modes, as a rule, operate beyond the

  3. Golden rule kinetics of transfer reactions in condensed phase: the microscopic model of electron transfer reactions in disordered solid matrices.

    Science.gov (United States)

    Basilevsky, M V; Odinokov, A V; Titov, S V; Mitina, E A

    2013-12-21

    The algorithm for a theoretical calculation of transfer reaction rates for light quantum particles (i.e., the electron and H-atom transfers) in non-polar solid matrices is formulated and justified. The mechanism postulated involves a local mode (an either intra- or inter-molecular one) serving as a mediator which accomplishes the energy exchange between the reacting high-frequency quantum mode and the phonon modes belonging to the environment. This approach uses as a background the Fermi golden rule beyond the usually applied spin-boson approximation. The dynamical treatment rests on the one-dimensional version of the standard quantum relaxation equation for the reduced density matrix, which describes the frequency fluctuation spectrum for the local mode under consideration. The temperature dependence of a reaction rate is controlled by the dimensionless parameter ξ0 = ℏω0/k(B)T where ω0 is the frequency of the local mode and T is the temperature. The realization of the computational scheme is different for the high/intermediate (ξ0 regime, the Redfield approximation to the solution of the relaxation equation proved to be sufficient and efficient in practical applications. The study of the essentially quantum-mechanical low-temperature kinetic regime in its asymptotic limit requires the implementation of the exact relaxation equation. The coherent mechanism providing a non-vanishing reaction rate has been revealed when T → 0. An accurate computational methodology for the cross-over kinetic regime needs a further elaboration. The original model of the hopping mechanism for electronic conduction in photosensitive organic materials is considered, based on the above techniques. The electron transfer (ET) in active centers of such systems proceeds via local intra- and intermolecular modes. The active modes, as a rule, operate beyond the kinetic regimes, which are usually postulated in the existing theories of the ET. Our alternative dynamic ET model for local

  4. Golden rule kinetics of transfer reactions in condensed phase: The microscopic model of electron transfer reactions in disordered solid matrices

    Science.gov (United States)

    Basilevsky, M. V.; Odinokov, A. V.; Titov, S. V.; Mitina, E. A.

    2013-12-01

    The algorithm for a theoretical calculation of transfer reaction rates for light quantum particles (i.e., the electron and H-atom transfers) in non-polar solid matrices is formulated and justified. The mechanism postulated involves a local mode (an either intra- or inter-molecular one) serving as a mediator which accomplishes the energy exchange between the reacting high-frequency quantum mode and the phonon modes belonging to the environment. This approach uses as a background the Fermi golden rule beyond the usually applied spin-boson approximation. The dynamical treatment rests on the one-dimensional version of the standard quantum relaxation equation for the reduced density matrix, which describes the frequency fluctuation spectrum for the local mode under consideration. The temperature dependence of a reaction rate is controlled by the dimensionless parameter ξ0 = ℏω0/kBT where ω0 is the frequency of the local mode and T is the temperature. The realization of the computational scheme is different for the high/intermediate (ξ0 conduction in photosensitive organic materials is considered, based on the above techniques. The electron transfer (ET) in active centers of such systems proceeds via local intra- and intermolecular modes. The active modes, as a rule, operate beyond the kinetic regimes, which are usually postulated in the existing theories of the ET. Our alternative dynamic ET model for local modes immersed in the continuum harmonic medium is formulated for both classical and quantum regimes, and accounts explicitly for the mode/medium interaction. The kinetics of the energy exchange between the local ET subsystem and the surrounding environment essentially determine the total ET rate. The efficient computer code for rate computations is elaborated on. The computations are available for a wide range of system parameters, such as the temperature, external field, local mode frequency, and characteristics of mode/medium interaction. The relation of the

  5. Constitutive Modelling in Thermomechanical Processes, Using The Control Volume Method on Staggered Grid

    DEFF Research Database (Denmark)

    Thorborg, Jesper

    , however, is constituted by the implementation of the $J_2$ flow theory in the control volume method. To apply the control volume formulation on the process of hardening concrete viscoelastic stress-strain models has been examined in terms of various rheological models. The generalized 3D models are based...... on two different suggestions in the literature, that is compressible or incompressible behaviour of the viscos response in the dashpot element. Numerical implementation of the models has shown very good agreement with corresponding analytical solutions. The viscoelastic solid mechanical model is used...

  6. Underground Test Area Subproject Phase I Data Analysis Task. Volume VII - Tritium Transport Model Documentation Package

    Energy Technology Data Exchange (ETDEWEB)

    None

    1996-12-01

    Volume VII of the documentation for the Phase I Data Analysis Task performed in support of the current Regional Flow Model, Transport Model, and Risk Assessment for the Nevada Test Site Underground Test Area Subproject contains the tritium transport model documentation. Because of the size and complexity of the model area, a considerable quantity of data was collected and analyzed in support of the modeling efforts. The data analysis task was consequently broken into eight subtasks, and descriptions of each subtask's activities are contained in one of the eight volumes that comprise the Phase I Data Analysis Documentation.

  7. Statistical Modeling of Ultrawideband Body-Centric Wireless Channels Considering Room Volume

    Directory of Open Access Journals (Sweden)

    Miyuki Hirose

    2012-01-01

    Full Text Available This paper presents the results of a statistical modeling of onbody ultrawideband (UWB radio channels for wireless body area network (WBAN applications. Measurements were conducted in five different rooms. A measured delay profile can be divided into two domains; in the first domain (04 ns has multipath components that are dominant and dependent on room volume. The first domain was modeled with a conventional power decay law model, and the second domain with a modified Saleh-Valenzuela model considering the room volume. Realizations of the impulse responses are presented based on the composite model and compared with the measured average power delay profiles.

  8. Lanchester-Type Models of Warfare, Volume II

    OpenAIRE

    Taylor, James G.

    1980-01-01

    This monograph is a comprehensive treatist on Lanchester-type models of warfare, i.e. differential-equation models of attrition in force-on-force combat operations. Its goal is to provide both an introduction to and current-state-of-the-art overview of Lanchester-type models of warfare as well as a comprehensive and unified in-depth treatment of them. Both deterministic as well as stochastic models are considered. Such models have been widely used in the United States and elsewhere for the...

  9. A priori modeling of chemical reactions on computational grid platforms: Workflows and data models

    International Nuclear Information System (INIS)

    Rampino, S.; Monari, A.; Rossi, E.; Evangelisti, S.; Laganà, A.

    2012-01-01

    Graphical abstract: The quantum framework of the Grid Empowered Molecular Simulator GEMS assembled on the European Grid allows the ab initio evaluation of the dynamics of small systems starting from the calculation of the electronic properties. Highlights: ► The grid based GEMS simulator accurately models small chemical systems. ► Q5Cost and D5Cost file formats provide interoperability in the workflow. ► Benchmark runs on H + H 2 highlight the Grid empowering. ► O + O 2 and N + N 2 calculated k (T)’s fall within the error bars of the experiment. - Abstract: The quantum framework of the Grid Empowered Molecular Simulator GEMS has been assembled on the segment of the European Grid devoted to the Computational Chemistry Virtual Organization. The related grid based workflow allows the ab initio evaluation of the dynamics of small systems starting from the calculation of the electronic properties. Interoperability between computational codes across the different stages of the workflow was made possible by the use of the common data formats Q5Cost and D5Cost. Illustrative benchmark runs have been performed on the prototype H + H 2 , N + N 2 and O + O 2 gas phase exchange reactions and thermal rate coefficients have been calculated for the last two. Results are discussed in terms of the modeling of the interaction and advantages of using the Grid is highlighted.

  10. Rigorous Multicomponent Reactive Separations Modelling: Complete Consideration of Reaction-Diffusion Phenomena

    International Nuclear Information System (INIS)

    Ahmadi, A.; Meyer, M.; Rouzineau, D.; Prevost, M.; Alix, P.; Laloue, N.

    2010-01-01

    This paper gives the first step of the development of a rigorous multicomponent reactive separation model. Such a model is highly essential to further the optimization of acid gases removal plants (CO 2 capture, gas treating, etc.) in terms of size and energy consumption, since chemical solvents are conventionally used. Firstly, two main modelling approaches are presented: the equilibrium-based and the rate-based approaches. Secondly, an extended rate-based model with rigorous modelling methodology for diffusion-reaction phenomena is proposed. The film theory and the generalized Maxwell-Stefan equations are used in order to characterize multicomponent interactions. The complete chain of chemical reactions is taken into account. The reactions can be kinetically controlled or at chemical equilibrium, and they are considered for both liquid film and liquid bulk. Thirdly, the method of numerical resolution is described. Coupling the generalized Maxwell-Stefan equations with chemical equilibrium equations leads to a highly non-linear Differential-Algebraic Equations system known as DAE index 3. The set of equations is discretized with finite-differences as its integration by Gear method is complex. The resulting algebraic system is resolved by the Newton- Raphson method. Finally, the present model and the associated methods of numerical resolution are validated for the example of esterification of methanol. This archetype non-electrolytic system permits an interesting analysis of reaction impact on mass transfer, especially near the phase interface. The numerical resolution of the model by Newton-Raphson method gives good results in terms of calculation time and convergence. The simulations show that the impact of reactions at chemical equilibrium and that of kinetically controlled reactions with high kinetics on mass transfer is relatively similar. Moreover, the Fick's law is less adapted for multicomponent mixtures where some abnormalities such as counter

  11. Stimulation model for lenticular sands: Volume 2, Users manual

    Energy Technology Data Exchange (ETDEWEB)

    Rybicki, E.F.; Luiskutty, C.T.; Sutrick, J.S.; Palmer, I.D.; Shah, G.H.; Tomutsa, L.

    1987-07-01

    This User's Manual contains information for four fracture/proppant models. TUPROP1 contains a Geertsma and de Klerk type fracture model. The section of the program utilizing the proppant fracture geometry data from the pseudo three-dimensional highly elongated fracture model is called TUPROPC. The analogous proppant section of the program that was modified to accept fracture shape data from SA3DFRAC is called TUPROPS. TUPROPS also includes fracture closure. Finally there is the penny fracture and its proppant model, PENNPROP. In the first three chapters, the proppant sections are based on the same theory for determining the proppant distribution but have modifications to support variable height fractures and modifications to accept fracture geometry from three different fracture models. Thus, information about each proppant model in the User's Manual builds on information supplied in the previous chapter. The exception to the development of combined treatment models is the penny fracture and its proppant model. In this case, a completely new proppant model was developed. A description of how to use the combined treatment model for the penny fracture is contained in Chapter 4. 2 refs.

  12. Optimal models of extreme volume-prices are time-dependent

    International Nuclear Information System (INIS)

    Rocha, Paulo; Boto, João Pedro; Raischel, Frank; Lind, Pedro G

    2015-01-01

    We present evidence that the best model for empirical volume-price distributions is not always the same and it strongly depends in (i) the region of the volume-price spectrum that one wants to model and (ii) the period in time that is being modelled. To show these two features we analyze stocks of the New York stock market with four different models: Γ, Γ-inverse, log-normal, and Weibull distributions. To evaluate the accuracy of each model we use standard relative deviations as well as the Kullback-Leibler distance and introduce an additional distance particularly suited to evaluate how accurate are the models for the distribution tails (large volume-price). Finally we put our findings in perspective and discuss how they can be extended to other situations in finance engineering

  13. Models of direct reactions and quantum pre-equilibrium for nucleon scattering on spherical nuclei

    International Nuclear Information System (INIS)

    Dupuis, M.

    2006-01-01

    When a nucleon collides with a target nucleus, several reactions may occur: elastic and inelastic scatterings, charge exchange... In order to describe these reactions, different models are involved: the direct reactions, pre-equilibrium and compound nucleus models. Our goal is to study, within a quantum framework and without any adjustable parameter, the direct and pre-equilibrium reactions for nucleons scatterings off double closed-shell nuclei. We first consider direct reactions: we are studying nucleon scattering with the Melbourne G-matrix, which represents the interaction between the projectile and one target nucleon, and with random phase approximation (RPA) wave functions which describe all target states. This is a fully microscopic approach since no adjustable parameters are involved. A second part is dedicated to the study of nucleon inelastic scattering for large energy transfer which necessarily involves the pre-equilibrium mechanism. Several models have been developed in the past to deal with pre-equilibrium. They start from the Born expansion of the transition amplitude which is associated to the inelastic process and they use several approximations which have not yet been tested. We have achieved some comparisons between second order cross sections which have been calculated with and without these approximations. Our results allow us to criticize some of these approximations and give several directions to improve the quantum pre-equilibrium models. (author)

  14. Mesorad dose assessment model. Volume 1. Technical basis

    International Nuclear Information System (INIS)

    Scherpelz, R.I.; Bander, T.J.; Athey, G.F.; Ramsdell, J.V.

    1986-03-01

    MESORAD is a dose assessment model for emergency response applications. Using release data for as many as 50 radionuclides, the model calculates: (1) external doses resulting from exposure to radiation emitted by radionuclides contained in elevated or deposited material; (2) internal dose commitment resulting from inhalation; and (3) total whole-body doses. External doses from airborne material are calculated using semi-infinite and finite cloud approximations. At each stage in model execution, the appropriate approximation is selected after considering the cloud dimensions. Atmospheric processes are represented in MESORAD by a combination of Lagrangian puff and Gaussian plume dispersion models, a source depletion (deposition velocity) dry deposition model, and a wet deposition model using washout coefficients based on precipitation rates

  15. PREDICTION OF THE MIXING ENTHALPIES OF BINARY LIQUID ALLOYS BY MOLECULAR INTERACTION VOLUME MODEL

    Institute of Scientific and Technical Information of China (English)

    H.W.Yang; D.P.Tao; Z.H.Zhou

    2008-01-01

    The mixing enthalpies of 23 binary liquid alloys are calculated by molecular interaction volume model (MIVM), which is a two-parameter model with the partial molar infinite dilute mixing enthalpies. The predicted values are in agreement with the experimental data and then indicate that the model is reliable and convenient.

  16. A model for vented deflagration of hydrogen in a volume

    International Nuclear Information System (INIS)

    Mulpuru, S.R.; Wilkin, G.B.

    1982-02-01

    A simple model was constructed to predict the property transients resulting from the deflagration of a combustible mixture in a sphere or cylinder with venting of the gas mixture to the environment. A computer program VENT, was written to solve the model equation. The model will be particularly useful for studying hydrogen burning effects in loss-of-coolant plus losss of emergency coolant accidents in CANDU reactors

  17. Application of a non-equilibrium reaction model for describing horizontal well performance in foamy oil

    Energy Technology Data Exchange (ETDEWEB)

    Luigi, A.; Saputelli, B.; Carlas, M.; Canache, P.; Lopez, E. [DPVS Exploracion y Produccion (Venezuela)

    1998-12-31

    This study was designed to determine the activation energy ranges and frequency factor ranges in chemical reactions in heavy oils of the Orinoco Belt in Venezuela, in order to account for the kinetics of physical changes that occur in the morphology of gas-oil dispersion. A non-equilibrium reaction model was used to model foamy oil behaviour observed at SDZ-182 horizontal well in the Zuata field. Results showed that activation energy for the first reaction ranged from 0 to 0.01 BTU/lb-mol and frequency factor from 0.001 to 1000 l/day. For the second reaction the activation energy was 50x10{sub 3} BTU/lb-mol and the frequency factor 2.75x10{sub 1}2 l/day. The second reaction was highly sensitive to the modifications in activation energy and frequency factor. However, both the activation energy and frequency factor were independent of variations for the first reaction. In the case of the activation energy, the results showed that the high sensitivity of this parameter reflected the impact that temperature has on the representation of foamy oil behaviour. 8 refs., 2 tabs., 6 figs.

  18. Ontology aided modeling of organic reaction mechanisms with flexible and fragment based XML markup procedures.

    Science.gov (United States)

    Sankar, Punnaivanam; Aghila, Gnanasekaran

    2007-01-01

    The mechanism models for primary organic reactions encoding the structural fragments undergoing substitution, addition, elimination, and rearrangements are developed. In the proposed models, each and every structural component of mechanistic pathways is represented with flexible and fragment based markup technique in XML syntax. A significant feature of the system is the encoding of the electron movements along with the other components like charges, partial charges, half bonded species, lone pair electrons, free radicals, reaction arrows, etc. needed for a complete representation of reaction mechanism. The rendering of reaction schemes described with the proposed methodology is achieved with a concise XML extension language interoperating with the structure markup. The reaction scheme is visualized as 2D graphics in a browser by converting them into SVG documents enabling the desired layouts normally perceived by the chemists conventionally. An automatic representation of the complex patterns of the reaction mechanism is achieved by reusing the knowledge in chemical ontologies and developing artificial intelligence components in terms of axioms.

  19. Study of the Deformation/Interaction Model: How Interactions Increase the Reaction Barrier

    Directory of Open Access Journals (Sweden)

    Zhiling Liang

    2018-01-01

    Full Text Available The interactions (including weak interactions between dienophiles and dienes play an important role in the Diels-Alder reaction. To elucidate the influence of these interactions on the reactivity, a popular DFT functional and a variational DFT functional corrected with dispersion terms are used to investigate different substituent groups incorporated on the dienophiles and dienes. The bond order is used to track the trajectory of the cycloaddition reaction. The deformation/interaction model is used to obtain the interaction energy from the reactant complex to the inflection point until reaching the saddle point. The interaction energy initially increases with a decrease in the interatomic distance, reaching a maximum value, but then decreases when the dienophiles and dienes come closer. Reduced density gradient and chemical energy component analysis are used to analyse the interaction. Traditional transition state theory and variational transition state theory are used to obtain the reaction rates. The influence of tunneling on the reaction rate is also discussed.

  20. Mechanistic Fluid Transport Model to Estimate Gastrointestinal Fluid Volume and Its Dynamic Change Over Time.

    Science.gov (United States)

    Yu, Alex; Jackson, Trachette; Tsume, Yasuhiro; Koenigsknecht, Mark; Wysocki, Jeffrey; Marciani, Luca; Amidon, Gordon L; Frances, Ann; Baker, Jason R; Hasler, William; Wen, Bo; Pai, Amit; Sun, Duxin

    2017-11-01

    Gastrointestinal (GI) fluid volume and its dynamic change are integral to study drug disintegration, dissolution, transit, and absorption. However, key questions regarding the local volume and its absorption, secretion, and transit remain unanswered. The dynamic fluid compartment absorption and transit (DFCAT) model is proposed to estimate in vivo GI volume and GI fluid transport based on magnetic resonance imaging (MRI) quantified fluid volume. The model was validated using GI local concentration of phenol red in human GI tract, which was directly measured by human GI intubation study after oral dosing of non-absorbable phenol red. The measured local GI concentration of phenol red ranged from 0.05 to 168 μg/mL (stomach), to 563 μg/mL (duodenum), to 202 μg/mL (proximal jejunum), and to 478 μg/mL (distal jejunum). The DFCAT model characterized observed MRI fluid volume and its dynamic changes from 275 to 46.5 mL in stomach (from 0 to 30 min) with mucus layer volume of 40 mL. The volumes of the 30 small intestine compartments were characterized by a max of 14.98 mL to a min of 0.26 mL (0-120 min) and a mucus layer volume of 5 mL per compartment. Regional fluid volumes over 0 to 120 min ranged from 5.6 to 20.38 mL in the proximal small intestine, 36.4 to 44.08 mL in distal small intestine, and from 42 to 64.46 mL in total small intestine. The DFCAT model can be applied to predict drug dissolution and absorption in the human GI tract with future improvements.

  1. Modeling heat dissipation at the nanoscale: an embedding approach for chemical reaction dynamics on metal surfaces.

    Science.gov (United States)

    Meyer, Jörg; Reuter, Karsten

    2014-04-25

    We present an embedding technique for metallic systems that makes it possible to model energy dissipation into substrate phonons during surface chemical reactions from first principles. The separation of chemical and elastic contributions to the interaction potential provides a quantitative description of both electronic and phononic band structure. Application to the dissociation of O2 at Pd(100) predicts translationally "hot" oxygen adsorbates as a consequence of the released adsorption energy (ca. 2.6 eV). This finding questions the instant thermalization of reaction enthalpies generally assumed in models of heterogeneous catalysis. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Nanolithographic Fabrication and Heterogeneous Reaction Studies ofTwo-Dimensional Platinum Model Catalyst Systems

    Energy Technology Data Exchange (ETDEWEB)

    Contreras, Anthony Marshall [Univ. of California, Berkeley, CA (United States)

    2006-05-20

    In order to better understand the fundamental components that govern catalytic activity, two-dimensional model platinum nanocatalyst arrays have been designed and fabricated. These catalysts arrays are meant to model the interplay of the metal and support important to industrial heterogeneous catalytic reactions. Photolithography and sub-lithographic techniques such as electron beam lithography, size reduction lithography and nanoimprint lithography have been employed to create these platinum nanoarrays. Both in-situ and ex-situ surface science techniques and catalytic reaction measurements were used to correlate the structural parameters of the system to catalytic activity.

  3. Quantitative analysis of CT brain images: a statistical model incorporating partial volume and beam hardening effects

    International Nuclear Information System (INIS)

    McLoughlin, R.F.; Ryan, M.V.; Heuston, P.M.; McCoy, C.T.; Masterson, J.B.

    1992-01-01

    The purpose of this study was to construct and evaluate a statistical model for the quantitative analysis of computed tomographic brain images. Data were derived from standard sections in 34 normal studies. A model representing the intercranial pure tissue and partial volume areas, with allowance for beam hardening, was developed. The average percentage error in estimation of areas, derived from phantom tests using the model, was 28.47%. We conclude that our model is not sufficiently accurate to be of clinical use, even though allowance was made for partial volume and beam hardening effects. (author)

  4. The Stochastic Early Reaction, Inhibition, and late Action (SERIA model for antisaccades.

    Directory of Open Access Journals (Sweden)

    Eduardo A Aponte

    2017-08-01

    Full Text Available The antisaccade task is a classic paradigm used to study the voluntary control of eye movements. It requires participants to suppress a reactive eye movement to a visual target and to concurrently initiate a saccade in the opposite direction. Although several models have been proposed to explain error rates and reaction times in this task, no formal model comparison has yet been performed. Here, we describe a Bayesian modeling approach to the antisaccade task that allows us to formally compare different models on the basis of their evidence. First, we provide a formal likelihood function of actions (pro- and antisaccades and reaction times based on previously published models. Second, we introduce the Stochastic Early Reaction, Inhibition, and late Action model (SERIA, a novel model postulating two different mechanisms that interact in the antisaccade task: an early GO/NO-GO race decision process and a late GO/GO decision process. Third, we apply these models to a data set from an experiment with three mixed blocks of pro- and antisaccade trials. Bayesian model comparison demonstrates that the SERIA model explains the data better than competing models that do not incorporate a late decision process. Moreover, we show that the early decision process postulated by the SERIA model is, to a large extent, insensitive to the cue presented in a single trial. Finally, we use parameter estimates to demonstrate that changes in reaction time and error rate due to the probability of a trial type (pro- or antisaccade are best explained by faster or slower inhibition and the probability of generating late voluntary prosaccades.

  5. Optimization Models for Reaction Networks: Information Divergence, Quadratic Programming and Kirchhoff’s Laws

    Directory of Open Access Journals (Sweden)

    Julio Michael Stern

    2014-03-01

    Full Text Available This article presents a simple derivation of optimization models for reaction networks leading to a generalized form of the mass-action law, and compares the formal structure of Minimum Information Divergence, Quadratic Programming and Kirchhoff type network models. These optimization models are used in related articles to develop and illustrate the operation of ontology alignment algorithms and to discuss closely connected issues concerning the epistemological and statistical significance of sharp or precise hypotheses in empirical science.

  6. Detailed modeling of hydrodynamics mass transfer and chemical reactions in a bubble column using a discrete bubble model

    NARCIS (Netherlands)

    Darmana, D.; Deen, N.G.; Kuipers, J.A.M.

    2005-01-01

    A 3D discrete bubble model is adopted to investigate complex behavior involving hydrodynamics, mass transfer and chemical reactions in a gas¿liquid bubble column reactor. In this model a continuum description is adopted for the liquid phase and additionally each individual bubble is tracked in a

  7. Modeling of mass transfer and chemical reactions in a bubble column reactor using a discrete bubble model

    NARCIS (Netherlands)

    Darmana, D.; Deen, N.G.; Kuipers, J.A.M.

    2004-01-01

    A 3D discrete bubble model is adopted to investigate complex behavior involving hydrodynamics, mass transfer and chemical reactions in a gas-liquid bubble column reactor. In this model a continuum description is adopted for the liquid phase and additionally each individual bubble is tracked in a

  8. Detailed modeling of hydrodynamics mass transfer and chemical reactions in a bubble column using a discrete bubble model

    NARCIS (Netherlands)

    Darmana, D.; Deen, N.G.; Kuipers, J.A.M.

    2005-01-01

    A 3D discrete bubble model is adopted to investigate complex behavior involving hydrodynamics, mass transfer and chemical reactions in a gas–liquid bubble column reactor. In this model a continuum description is adopted for the liquid phase and additionally each individual bubble is tracked in a

  9. A Simple, Low-cost, and Robust System to Measure the Volume of Hydrogen Evolved by Chemical Reactions with Aqueous Solutions.

    Science.gov (United States)

    Brack, Paul; Dann, Sandie; Wijayantha, K G Upul; Adcock, Paul; Foster, Simon

    2016-08-17

    There is a growing research interest in the development of portable systems which can deliver hydrogen on-demand to proton exchange membrane (PEM) hydrogen fuel cells. Researchers seeking to develop such systems require a method of measuring the generated hydrogen. Herein, we describe a simple, low-cost, and robust method to measure the hydrogen generated from the reaction of solids with aqueous solutions. The reactions are conducted in a conventional one-necked round-bottomed flask placed in a temperature controlled water bath. The hydrogen generated from the reaction in the flask is channeled through tubing into a water-filled inverted measuring cylinder. The water displaced from the measuring cylinder by the incoming gas is diverted into a beaker on a balance. The balance is connected to a computer, and the change in the mass reading of the balance over time is recorded using data collection and spreadsheet software programs. The data can then be approximately corrected for water vapor using the method described herein, and parameters such as the total hydrogen yield, the hydrogen generation rate, and the induction period can also be deduced. The size of the measuring cylinder and the resolution of the balance can be changed to adapt the setup to different hydrogen volumes and flow rates.

  10. A hybrid ARIMA and neural network model applied to forecast catch volumes of Selar crumenophthalmus

    Science.gov (United States)

    Aquino, Ronald L.; Alcantara, Nialle Loui Mar T.; Addawe, Rizavel C.

    2017-11-01

    The Selar crumenophthalmus with the English name big-eyed scad fish, locally known as matang-baka, is one of the fishes commonly caught along the waters of La Union, Philippines. The study deals with the forecasting of catch volumes of big-eyed scad fish for commercial consumption. The data used are quarterly caught volumes of big-eyed scad fish from 2002 to first quarter of 2017. This actual data is available from the open stat database published by the Philippine Statistics Authority (PSA)whose task is to collect, compiles, analyzes and publish information concerning different aspects of the Philippine setting. Autoregressive Integrated Moving Average (ARIMA) models, Artificial Neural Network (ANN) model and the Hybrid model consisting of ARIMA and ANN were developed to forecast catch volumes of big-eyed scad fish. Statistical errors such as Mean Absolute Errors (MAE) and Root Mean Square Errors (RMSE) were computed and compared to choose the most suitable model for forecasting the catch volume for the next few quarters. A comparison of the results of each model and corresponding statistical errors reveals that the hybrid model, ARIMA-ANN (2,1,2)(6:3:1), is the most suitable model to forecast the catch volumes of the big-eyed scad fish for the next few quarters.

  11. Measurement and modeling of advanced coal conversion processes, Volume III

    Energy Technology Data Exchange (ETDEWEB)

    Ghani, M.U.; Hobbs, M.L.; Hamblen, D.G. [and others

    1993-08-01

    A generalized one-dimensional, heterogeneous, steady-state, fixed-bed model for coal gasification and combustion is presented. The model, FBED-1, is a design and analysis tool that can be used to simulate a variety of gasification, devolatilization, and combustion processes. The model considers separate gas and solid temperatures, axially variable solid and gas flow rates, variable bed void fraction, coal drying, devolatilization based on chemical functional group composition, depolymerization, vaporization and crosslinking, oxidation, and gasification of char, and partial equilibrium in the gas phase.

  12. Measurement and modeling of advanced coal conversion processes, Volume II

    Energy Technology Data Exchange (ETDEWEB)

    Solomon, P.R.; Serio, M.A.; Hamblen, D.G. [and others

    1993-06-01

    A two dimensional, steady-state model for describing a variety of reactive and nonreactive flows, including pulverized coal combustion and gasification, is presented. The model, referred to as 93-PCGC-2 is applicable to cylindrical, axi-symmetric systems. Turbulence is accounted for in both the fluid mechanics equations and the combustion scheme. Radiation from gases, walls, and particles is taken into account using a discrete ordinates method. The particle phase is modeled in a lagrangian framework, such that mean paths of particle groups are followed. A new coal-general devolatilization submodel (FG-DVC) with coal swelling and char reactivity submodels has been added.

  13. Contribution to the optical model study by the measurement of the reaction sections; Contribution au modele optique par la mesure de sections de reaction

    Energy Technology Data Exchange (ETDEWEB)

    Delaunay, J [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1967-07-01

    Excitation functions of reaction cross-section {delta}{sub R} for protons were obtained between 5 and 11 MeV, for {sup 141}Pr and {sup 150}Nd by radioactive techniques and, between 9 and 12 MeV, for Cu and Ni by the transmission method. Results were compared to the prevision of the optical model. Calculations were made to see in what part {delta}{sub R} is able to reduce the ambiguities of the optical model. (author) [French] Des fonctions d'excitation de section efficace de reaction par protons {delta}{sub R} ont ete obtenues pour {sup 141}Pr et {sup 150}Nd, entre 5 et 11 MeV, par des methodes de radioactivite et pour Cu et Ni, entre 9 et 12 MeV, par la methode de transmission. Les resultats ont ete compares aux previsions du modele optique. Des calculs ont ete faits pour voir le role que peut jouer {delta}{sub R} pour diminuer les differentes ambiguites du modele optique. (auteur)

  14. Assessment of PDF Micromixing Models Using DNS Data for a Two-Step Reaction

    Science.gov (United States)

    Tsai, Kuochen; Chakrabarti, Mitali; Fox, Rodney O.; Hill, James C.

    1996-11-01

    Although the probability density function (PDF) method is known to treat the chemical reaction terms exactly, its application to turbulent reacting flows have been overshadowed by the ability to model the molecular mixing terms satisfactorily. In this study, two PDF molecular mixing models, the linear-mean-square-estimation (LMSE or IEM) model and the generalized interaction-by-exchange-with-the-mean (GIEM) model, are compared with the DNS data in decaying turbulence with a two-step parallel-consecutive reaction and two segregated initial conditions: ``slabs" and ``blobs". Since the molecular mixing model is expected to have a strong effect on the mean values of chemical species under such initial conditions, the model evaluation is intended to answer the following questions: Can the PDF models predict the mean values of chemical species correctly with completely segregated initial conditions? (2) Is a single molecular mixing timescale sufficient for the PDF models to predict the mean values with different initial conditions? (3) Will the chemical reactions change the molecular mixing timescales of the reacting species enough to affect the accuracy of the model's prediction for the mean values of chemical species?

  15. Volume and aboveground biomass models for dry Miombo woodland in Tanzania

    DEFF Research Database (Denmark)

    Mwakalukwa, Ezekiel Edward; Meilby, Henrik; Treue, Thorsten

    2014-01-01

    Tools to accurately estimate tree volume and biomass are scarce for most forest types in East Africa, including Tanzania. Based on a sample of 142 trees and 57 shrubs from a 6,065 ha area of dry miombo woodland in Iringa rural district in Tanzania, regression models were developed for volume...... and biomass of three important species, Brachystegia spiciformis Benth. (n=40), Combretum molle G. Don (n=41), and Dalbergia arbutifolia Baker (n=37) separately, and for broader samples of trees (28 species, n=72), shrubs (16 species, n=31), and trees and shrubs combined (44 species, n=104). Applied...... of the predictions tended to increase from general to species-specific models. Except for a few volume and biomass models developed for shrubs, all models had R2 values of 96–99%. Thus, the models appear robust and should be applicable to forests with similar site conditions, species, and diameter ranges....

  16. A numerical evaluation of prediction accuracy of CO2 absorber model for various reaction rate coefficients

    Directory of Open Access Journals (Sweden)

    Shim S.M.

    2012-01-01

    Full Text Available The performance of the CO2 absorber column using mono-ethanolamine (MEA solution as chemical solvent are predicted by a One-Dimensional (1-D rate based model in the present study. 1-D Mass and heat balance equations of vapor and liquid phase are coupled with interfacial mass transfer model and vapor-liquid equilibrium model. The two-film theory is used to estimate the mass transfer between the vapor and liquid film. Chemical reactions in MEA-CO2-H2O system are considered to predict the equilibrium pressure of CO2 in the MEA solution. The mathematical and reaction kinetics models used in this work are calculated by using in-house code. The numerical results are validated in the comparison of simulation results with experimental and simulation data given in the literature. The performance of CO2 absorber column is evaluated by the 1-D rate based model using various reaction rate coefficients suggested by various researchers. When the rate of liquid to gas mass flow rate is about 8.3, 6.6, 4.5 and 3.1, the error of CO2 loading and the CO2 removal efficiency using the reaction rate coefficients of Aboudheir et al. is within about 4.9 % and 5.2 %, respectively. Therefore, the reaction rate coefficient suggested by Aboudheir et al. among the various reaction rate coefficients used in this study is appropriate to predict the performance of CO2 absorber column using MEA solution. [Acknowledgement. This research was supported by the Basic Science Research Program through the National Research Foundation of Korea (NRF, funded by the Ministry of Education, Science and Technology (2011-0017220].

  17. Predictive Software Cost Model Study. Volume I. Final Technical Report.

    Science.gov (United States)

    1980-06-01

    development phase to identify computer resources necessary to support computer programs after transfer of program manangement responsibility and system... classical model development with refinements specifically applicable to avionics systems. The refinements are the result of the Phase I literature search

  18. LOGAM (Logistic Analysis Model). Volume 2. Users Manual.

    Science.gov (United States)

    1982-08-01

    as opposed to simulation models which represent a system’s behavior as a function of time. These latter classes of models are often complex. They...includes the cost of ammunition and missiles comsumed by the system being costed during unit training. Excluded is the cost of ammunition consumed during...data. The results obtained from sensitivity testing may be used to construct graphs which display the behavior of the maintenance concept over the range

  19. Prediction of resource volumes at untested locations using simple local prediction models

    Science.gov (United States)

    Attanasi, E.D.; Coburn, T.C.; Freeman, P.A.

    2006-01-01

    This paper shows how local spatial nonparametric prediction models can be applied to estimate volumes of recoverable gas resources at individual undrilled sites, at multiple sites on a regional scale, and to compute confidence bounds for regional volumes based on the distribution of those estimates. An approach that combines cross-validation, the jackknife, and bootstrap procedures is used to accomplish this task. Simulation experiments show that cross-validation can be applied beneficially to select an appropriate prediction model. The cross-validation procedure worked well for a wide range of different states of nature and levels of information. Jackknife procedures are used to compute individual prediction estimation errors at undrilled locations. The jackknife replicates also are used with a bootstrap resampling procedure to compute confidence bounds for the total volume. The method was applied to data (partitioned into a training set and target set) from the Devonian Antrim Shale continuous-type gas play in the Michigan Basin in Otsego County, Michigan. The analysis showed that the model estimate of total recoverable volumes at prediction sites is within 4 percent of the total observed volume. The model predictions also provide frequency distributions of the cell volumes at the production unit scale. Such distributions are the basis for subsequent economic analyses. ?? Springer Science+Business Media, LLC 2007.

  20. A physical multifield model predicts the development of volume and structure in the human brain

    Science.gov (United States)

    Rooij, Rijk de; Kuhl, Ellen

    2018-03-01

    The prenatal development of the human brain is characterized by a rapid increase in brain volume and a development of a highly folded cortex. At the cellular level, these events are enabled by symmetric and asymmetric cell division in the ventricular regions of the brain followed by an outwards cell migration towards the peripheral regions. The role of mechanics during brain development has been suggested and acknowledged in past decades, but remains insufficiently understood. Here we propose a mechanistic model that couples cell division, cell migration, and brain volume growth to accurately model the developing brain between weeks 10 and 29 of gestation. Our model accurately predicts a 160-fold volume increase from 1.5 cm3 at week 10 to 235 cm3 at week 29 of gestation. In agreement with human brain development, the cortex begins to form around week 22 and accounts for about 30% of the total brain volume at week 29. Our results show that cell division and coupling between cell density and volume growth are essential to accurately model brain volume development, whereas cell migration and diffusion contribute mainly to the development of the cortex. We demonstrate that complex folding patterns, including sinusoidal folds and creases, emerge naturally as the cortex develops, even for low stiffness contrasts between the cortex and subcortex.

  1. Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules.

    Science.gov (United States)

    Gruden, Maja; Andjeklović, Ljubica; Jissy, Akkarapattiakal Kuriappan; Stepanović, Stepan; Zlatar, Matija; Cui, Qiang; Elstner, Marcus

    2017-09-30

    Density Functional Tight Binding (DFTB) models are two to three orders of magnitude faster than ab initio and Density Functional Theory (DFT) methods and therefore are particularly attractive in applications to large molecules and condensed phase systems. To establish the applicability of DFTB models to general chemical reactions, we conduct benchmark calculations for barrier heights and reaction energetics of organic molecules using existing databases and several new ones compiled in this study. Structures for the transition states and stable species have been fully optimized at the DFTB level, making it possible to characterize the reliability of DFTB models in a more thorough fashion compared to conducting single point energy calculations as done in previous benchmark studies. The encouraging results for the diverse sets of reactions studied here suggest that DFTB models, especially the most recent third-order version (DFTB3/3OB augmented with dispersion correction), in most cases provide satisfactory description of organic chemical reactions with accuracy almost comparable to popular DFT methods with large basis sets, although larger errors are also seen for certain cases. Therefore, DFTB models can be effective for mechanistic analysis (e.g., transition state search) of large (bio)molecules, especially when coupled with single point energy calculations at higher levels of theory. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  2. Soft tissue deformation modelling through neural dynamics-based reaction-diffusion mechanics.

    Science.gov (United States)

    Zhang, Jinao; Zhong, Yongmin; Gu, Chengfan

    2018-05-30

    Soft tissue deformation modelling forms the basis of development of surgical simulation, surgical planning and robotic-assisted minimally invasive surgery. This paper presents a new methodology for modelling of soft tissue deformation based on reaction-diffusion mechanics via neural dynamics. The potential energy stored in soft tissues due to a mechanical load to deform tissues away from their rest state is treated as the equivalent transmembrane potential energy, and it is distributed in the tissue masses in the manner of reaction-diffusion propagation of nonlinear electrical waves. The reaction-diffusion propagation of mechanical potential energy and nonrigid mechanics of motion are combined to model soft tissue deformation and its dynamics, both of which are further formulated as the dynamics of cellular neural networks to achieve real-time computational performance. The proposed methodology is implemented with a haptic device for interactive soft tissue deformation with force feedback. Experimental results demonstrate that the proposed methodology exhibits nonlinear force-displacement relationship for nonlinear soft tissue deformation. Homogeneous, anisotropic and heterogeneous soft tissue material properties can be modelled through the inherent physical properties of mass points. Graphical abstract Soft tissue deformation modelling with haptic feedback via neural dynamics-based reaction-diffusion mechanics.

  3. Practical enhancement factor model based on GM for multiple parallel reactions: Piperazine (PZ) CO2 capture

    DEFF Research Database (Denmark)

    Gaspar, Jozsef; Fosbøl, Philip Loldrup

    2017-01-01

    Reactive absorption is a key process for gas separation and purification and it is the main technology for CO2 capture. Thus, reliable and simple mathematical models for mass transfer rate calculation are essential. Models which apply to parallel interacting and non-interacting reactions, for all......, desorption and pinch conditions.In this work, we apply the GM model to multiple parallel reactions. We deduce the model for piperazine (PZ) CO2 capture and we validate it against wetted-wall column measurements using 2, 5 and 8 molal PZ for temperatures between 40 °C and 100 °C and CO2 loadings between 0.......23 and 0.41 mol CO2/2 mol PZ. We show that overall second order kinetics describes well the reaction between CO2 and PZ accounting for the carbamate and bicarbamate reactions. Here we prove the GM model for piperazine and MEA but we expect that this practical approach is applicable for various amines...

  4. VR-SCOSMO: A smooth conductor-like screening model with charge-dependent radii for modeling chemical reactions.

    Science.gov (United States)

    Kuechler, Erich R; Giese, Timothy J; York, Darrin M

    2016-04-28

    To better represent the solvation effects observed along reaction pathways, and of ionic species in general, a charge-dependent variable-radii smooth conductor-like screening model (VR-SCOSMO) is developed. This model is implemented and parameterized with a third order density-functional tight binding quantum model, DFTB3/3OB-OPhyd, a quantum method which was developed for organic and biological compounds, utilizing a specific parameterization for phosphate hydrolysis reactions. Unlike most other applications with the DFTB3/3OB model, an auxiliary set of atomic multipoles is constructed from the underlying DFTB3 density matrix which is used to interact the solute with the solvent response surface. The resulting method is variational, produces smooth energies, and has analytic gradients. As a baseline, a conventional SCOSMO model with fixed radii is also parameterized. The SCOSMO and VR-SCOSMO models shown have comparable accuracy in reproducing neutral-molecule absolute solvation free energies; however, the VR-SCOSMO model is shown to reduce the mean unsigned errors (MUEs) of ionic compounds by half (about 2-3 kcal/mol). The VR-SCOSMO model presents similar accuracy as a charge-dependent Poisson-Boltzmann model introduced by Hou et al. [J. Chem. Theory Comput. 6, 2303 (2010)]. VR-SCOSMO is then used to examine the hydrolysis of trimethylphosphate and seven other phosphoryl transesterification reactions with different leaving groups. Two-dimensional energy landscapes are constructed for these reactions and calculated barriers are compared to those obtained from ab initio polarizable continuum calculations and experiment. Results of the VR-SCOSMO model are in good agreement in both cases, capturing the rate-limiting reaction barrier and the nature of the transition state.

  5. Contribution to the modelling of gas-solid reactions and reactors

    International Nuclear Information System (INIS)

    Patisson, F.

    2005-09-01

    Gas-solid reactions control a great number of major industrial processes involving matter transformation. This dissertation aims at showing that mathematical modelling is a useful tool for both understanding phenomena and optimising processes. First, the physical processes associated with a gas-solid reaction are presented in detail for a single particle, together with the corresponding available kinetic grain models. A second part is devoted to the modelling of multiparticle reactors. Different approaches, notably for coupling grain models and reactor models, are illustrated through various case studies: coal pyrolysis in a rotary kiln, production of uranium tetrafluoride in a moving bed furnace, on-grate incineration of municipal solid wastes, thermogravimetric apparatus, nuclear fuel making, steel-making electric arc furnace. (author)

  6. Development of a prediction model of severe reaction in boiled egg challenges.

    Science.gov (United States)

    Sugiura, Shiro; Matsui, Teruaki; Nakagawa, Tomoko; Sasaki, Kemal; Nakata, Joon; Kando, Naoyuki; Ito, Komei

    2016-07-01

    We have proposed a new scoring system (Anaphylaxis SCoring Aichi: ASCA) for a quantitative evaluation of the anaphylactic reaction that is observed in an oral food challenge (OFC). Furthermore, the TS/Pro (Total Score of ASCA/cumulative protein dose) can be a marker to represent the overall severity of a food allergy. We aimed to develop a prediction model for a severe allergic reaction that is provoked in a boiled egg white challenge. We used two separate datasets to develop and validate the prediction model, respectively. The development dataset included 198 OFCs, that tested positive. The validation dataset prospectively included 140 consecutive OFCs, irrespective of the result. A 'severe reaction' was defined as a TS/Pro higher than 31 (the median score of the development dataset). A multivariate logistic regression analysis was performed to identify the factors associated with a severe reaction and develop the prediction model. The following four factors were independently associated with a severe reaction: ovomucoid specific IgE class (OM-sIgE: 0-6), aged 5 years or over, a complete avoidance of egg, and a total IgE prediction model. The model showed good discrimination in a receiver operating characteristic analysis; area under the curve (AUC) = 0.84 in development dataset, AUC = 0.85 in validation dataset. The prediction model significantly improved the AUC in both datasets compared to OM-sIgE alone. This simple scoring prediction model was useful for avoiding risky OFC. Copyright © 2016 Japanese Society of Allergology. Production and hosting by Elsevier B.V. All rights reserved.

  7. Physiological Modeling of Responses to Upper vs Lower Lobe Lung Volume Reduction in Homogeneous Emphysema

    Directory of Open Access Journals (Sweden)

    Arschang eValipour

    2012-10-01

    Full Text Available Rationale: In clinical trials, homogeneous emphysema patients have responded well to upper lobe volume reduction but not lower lobe volume reduction. Materials/Methods: To understand the physiological basis for this observation, a computer model was developed to simulate the effects of upper and lower lobe lung volume reduction on RV/TLC and lung recoil in homogeneous emphysema.Results: Patients with homogeneous emphysema received either upper or lower lobe volume reduction therapy based on findings of radionucleotide scintigraphy scanning. CT analysis of lobar volumes showed that patients undergoing upper (n=18; -265 mL/site and lower lobe treatment (n=11; -217 mL/site experienced similar reductions in lung volume. However, only upper lobe treatment improved FEV1 (+11.1±14.7% vs -4.4±15.8% and RV/TLC (-5.4± 8.1% vs -2.4±8.6%. Model simulations provided an unexpected explanation for this response. Increases in transpulmonary pressure subsequent to volume reduction increased RV/TLC in upper lobe alveoli, while caudal shifts in airway closure decreased RV/TLC in lower lobe alveoli. Upper lobe treatment, which eliminates apical alveoli with high RV/TLC values, lowers the average RV/TLC of the lung. Conversely, lower lobe treatment, which eliminates caudal alveoli with low RV/TLC values, has less effect. Conclusions: Lower lobe treatment in homogeneous emphysema is uniformly less effective than upper lobe treatment.

  8. Determination of bone mineral volume fraction using impedance analysis and Bruggeman model

    Energy Technology Data Exchange (ETDEWEB)

    Ciuchi, Ioana Veronica; Olariu, Cristina Stefania, E-mail: oocristina@yahoo.com; Mitoseriu, Liliana, E-mail: lmtsr@uaic.ro

    2013-11-20

    Highlights: • Mineral volume fraction of a bone sample was determined. • Dielectric properties for bone sample and for the collagen type I were determined by impedance spectroscopy. • Bruggeman effective medium approximation was applied in order to evaluate mineral volume fraction of the sample. • The computed values were compared with ones derived from a histogram test performed on SEM micrographs. -- Abstract: Measurements by impedance spectroscopy and Bruggeman effective medium approximation model were employed in order to determine the mineral volume fraction of dry bone. This approach assumes that two or more phases are present into the composite: the matrix (environment) and the other ones are inclusion phases. A fragment of femur diaphysis dense bone from a young pig was investigated in its dehydrated state. Measuring the dielectric properties of bone and its main components (hydroxyapatite and collagen) and using the Bruggeman approach, the mineral volume filling factor was determined. The computed volume fraction of the mineral volume fraction was confirmed by a histogram test analysis based on the SEM microstructures. In spite of its simplicity, the method provides a good approximation for the bone mineral volume fraction. The method which uses impedance spectroscopy and EMA modeling can be further developed by considering the conductive components of the bone tissue as a non-invasive in situ impedance technique for bone composition evaluation and monitoring.

  9. Determination of bone mineral volume fraction using impedance analysis and Bruggeman model

    International Nuclear Information System (INIS)

    Ciuchi, Ioana Veronica; Olariu, Cristina Stefania; Mitoseriu, Liliana

    2013-01-01

    Highlights: • Mineral volume fraction of a bone sample was determined. • Dielectric properties for bone sample and for the collagen type I were determined by impedance spectroscopy. • Bruggeman effective medium approximation was applied in order to evaluate mineral volume fraction of the sample. • The computed values were compared with ones derived from a histogram test performed on SEM micrographs. -- Abstract: Measurements by impedance spectroscopy and Bruggeman effective medium approximation model were employed in order to determine the mineral volume fraction of dry bone. This approach assumes that two or more phases are present into the composite: the matrix (environment) and the other ones are inclusion phases. A fragment of femur diaphysis dense bone from a young pig was investigated in its dehydrated state. Measuring the dielectric properties of bone and its main components (hydroxyapatite and collagen) and using the Bruggeman approach, the mineral volume filling factor was determined. The computed volume fraction of the mineral volume fraction was confirmed by a histogram test analysis based on the SEM microstructures. In spite of its simplicity, the method provides a good approximation for the bone mineral volume fraction. The method which uses impedance spectroscopy and EMA modeling can be further developed by considering the conductive components of the bone tissue as a non-invasive in situ impedance technique for bone composition evaluation and monitoring

  10. Developing a stochastic traffic volume prediction model for public-private partnership projects

    Science.gov (United States)

    Phong, Nguyen Thanh; Likhitruangsilp, Veerasak; Onishi, Masamitsu

    2017-11-01

    Transportation projects require an enormous amount of capital investment resulting from their tremendous size, complexity, and risk. Due to the limitation of public finances, the private sector is invited to participate in transportation project development. The private sector can entirely or partially invest in transportation projects in the form of Public-Private Partnership (PPP) scheme, which has been an attractive option for several developing countries, including Vietnam. There are many factors affecting the success of PPP projects. The accurate prediction of traffic volume is considered one of the key success factors of PPP transportation projects. However, only few research works investigated how to predict traffic volume over a long period of time. Moreover, conventional traffic volume forecasting methods are usually based on deterministic models which predict a single value of traffic volume but do not consider risk and uncertainty. This knowledge gap makes it difficult for concessionaires to estimate PPP transportation project revenues accurately. The objective of this paper is to develop a probabilistic traffic volume prediction model. First, traffic volumes were estimated following the Geometric Brownian Motion (GBM) process. Monte Carlo technique is then applied to simulate different scenarios. The results show that this stochastic approach can systematically analyze variations in the traffic volume and yield more reliable estimates for PPP projects.

  11. Model of deep centers formation and reactions in electron irradiated InP

    International Nuclear Information System (INIS)

    Sibille, A.; Suski, J.; Gilleron, M.

    1986-01-01

    We present a model of the production of deep centers and their reactions following electron irradiations in InP. We propose that the dominant hole traps in p-InP and electron traps in p + n InP junctions are complexes between shallow acceptors and a common intrinsic entity, the phosphorus interstitial or vacancy. The reactions observed below and above room temperature are then due to a local mobility of this entity, which can be obtained as well by thermal as by electronic stimulation of the reactions. This model implies the long-range migration (at least down to 16 K) of this entity, and explains the strongly different behavior of n-InP compared to p-InP samples

  12. One-neutron transfer reaction: a toy model in one dimension

    International Nuclear Information System (INIS)

    G. Galilei, Padova, Italy INFN, Sezione di Padova, Padova (Italy))" data-affiliation=" (Dipartimento di Fisica e Astronomia G. Galilei, Padova, Italy INFN, Sezione di Padova, Padova (Italy))" >Moschini, L

    2014-01-01

    A simple 1D toy model to study one-neutron transfer reactions is developed. It is based on the solution of the time dependent Schroedinger equation for a particle initially bound by a fixed potential well, perturbed by a second moving potential, which accounts for the second partner of the reaction. At the end of the time evolution it is possible to evaluate the probability of the transfer of the particle from a potential to the other, as well as the transfer to continuum states in the case of weakly-bound systems. Although rather simple, the model accounts for most of the physical characteristics of these kind of reactions: such as the existence of an optimum Q-value and the dependence on the parameters defining the relative motion of the two potentials

  13. Multiresponse kinetic modelling of Maillard reaction and caramelisation in a heated glucose/wheat flour system.

    Science.gov (United States)

    Kocadağlı, Tolgahan; Gökmen, Vural

    2016-11-15

    The study describes the kinetics of the formation and degradation of α-dicarbonyl compounds in glucose/wheat flour system heated under low moisture conditions. Changes in the concentrations of glucose, fructose, individual free amino acids, lysine and arginine residues, glucosone, 1-deoxyglucosone, 3-deoxyglucosone, 3,4-dideoxyglucosone, 5-hydroxymethyl-2-furfural, glyoxal, methylglyoxal and diacetyl concentrations were determined to form a multiresponse kinetic model for isomerisation and degradation reactions of glucose. Degradation of Amadori product mainly produced 1-deoxyglucosone. Formation of 3-deoxyglucosone proceeded directly from glucose and also Amadori product degradation. Glyoxal formation was predominant from glucosone while methylglyoxal and diacetyl originated from 1-deoxyglucosone. Formation of 5-hydroxymethyl-2-furfural from fructose was found to be a key step. Multi-response kinetic modelling of Maillard reaction and caramelisation simultaneously indicated quantitatively predominant parallel and consecutive pathways and rate limiting steps by estimating the reaction rate constants. Copyright © 2016 Elsevier Ltd. All rights reserved.

  14. Analysis and forecast of railway coal transportation volume based on BP neural network combined forecasting model

    Science.gov (United States)

    Xu, Yongbin; Xie, Haihong; Wu, Liuyi

    2018-05-01

    The share of coal transportation in the total railway freight volume is about 50%. As is widely acknowledged, coal industry is vulnerable to the economic situation and national policies. Coal transportation volume fluctuates significantly under the new economic normal. Grasp the overall development trend of railway coal transportation market, have important reference and guidance significance to the railway and coal industry decision-making. By analyzing the economic indicators and policy implications, this paper expounds the trend of the coal transportation volume, and further combines the economic indicators with the high correlation with the coal transportation volume with the traditional traffic prediction model to establish a combined forecasting model based on the back propagation neural network. The error of the prediction results is tested, which proves that the method has higher accuracy and has practical application.

  15. Probabilistic Modeling of Aircraft Trajectories for Dynamic Separation Volumes

    Science.gov (United States)

    Lewis, Timothy A.

    2016-01-01

    With a proliferation of new and unconventional vehicles and operations expected in the future, the ab initio airspace design will require new approaches to trajectory prediction for separation assurance and other air traffic management functions. This paper presents an approach to probabilistic modeling of the trajectory of an aircraft when its intent is unknown. The approach uses a set of feature functions to constrain a maximum entropy probability distribution based on a set of observed aircraft trajectories. This model can be used to sample new aircraft trajectories to form an ensemble reflecting the variability in an aircraft's intent. The model learning process ensures that the variability in this ensemble reflects the behavior observed in the original data set. Computational examples are presented.

  16. Experimental and theoretical data on ion-molecule-reactions relevant for plasma modelling

    International Nuclear Information System (INIS)

    Hansel, A.; Praxmarer, C.; Lindinger, W.

    1995-01-01

    Despite the fact that the rate coefficients of hundreds of ion-molecule-reactions have been published in the literature, much more data are required for the purpose of plasma modelling. Many ion molecule reactions have rate coefficients, k, as large as the collisional limiting value, k c , i.e. the rate coefficients k c at which ion-neutral collision complexes are formed are close to the actual rate coefficients observed. In the case of the interaction of an ion with a non polar molecule, k c , is determined by the Langevin limiting value k L being typically 10 -9 cm 3 s -1 . However, when ions react with polar molecules k c is predicted by the average dipole orientation (ADO) theory. These classical theories yield accurate rate coefficients at thermal and elevated temperatures for practically all proton transfer as well as for many charge transfer and hydrogen abstraction reactions. The agreement between experimental and calculated values is usually better than ±20% and in the case of proton transfer reactions the agreement seems to be even better as recent investigations have shown. Even the interaction of the permanent ion dipole with non polar and polar neutrals can be taken into account to predict reaction rate coefficients as has been shown very recently in reactions of the highly polar ion ArH 3 + with various neutrals

  17. Clustering mechanism of oxocarboxylic acids involving hydration reaction: Implications for the atmospheric models

    Science.gov (United States)

    Liu, Ling; Kupiainen-Määttä, Oona; Zhang, Haijie; Li, Hao; Zhong, Jie; Kurtén, Theo; Vehkamäki, Hanna; Zhang, Shaowen; Zhang, Yunhong; Ge, Maofa; Zhang, Xiuhui; Li, Zesheng

    2018-06-01

    The formation of atmospheric aerosol particles from condensable gases is a dominant source of particulate matter in the boundary layer, but the mechanism is still ambiguous. During the clustering process, precursors with different reactivities can induce various chemical reactions in addition to the formation of hydrogen bonds. However, the clustering mechanism involving chemical reactions is rarely considered in most of the nucleation process models. Oxocarboxylic acids are common compositions of secondary organic aerosol, but the role of oxocarboxylic acids in secondary organic aerosol formation is still not fully understood. In this paper, glyoxylic acid, the simplest and the most abundant atmospheric oxocarboxylic acid, has been selected as a representative example of oxocarboxylic acids in order to study the clustering mechanism involving hydration reactions using density functional theory combined with the Atmospheric Clusters Dynamic Code. The hydration reaction of glyoxylic acid can occur either in the gas phase or during the clustering process. Under atmospheric conditions, the total conversion ratio of glyoxylic acid to its hydration reaction product (2,2-dihydroxyacetic acid) in both gas phase and clusters can be up to 85%, and the product can further participate in the clustering process. The differences in cluster structures and properties induced by the hydration reaction lead to significant differences in cluster formation rates and pathways at relatively low temperatures.

  18. Modeling of Sheath Ion-Molecule Reactions in Plasma Enhanced Chemical Vapor Deposition of Carbon Nanotubes

    Science.gov (United States)

    Hash, David B.; Govindan, T. R.; Meyyappan, M.

    2004-01-01

    In many plasma simulations, ion-molecule reactions are modeled using ion energy independent reaction rate coefficients that are taken from low temperature selected-ion flow tube experiments. Only exothermic or nearly thermoneutral reactions are considered. This is appropriate for plasma applications such as high-density plasma sources in which sheaths are collisionless and ion temperatures 111 the bulk p!asma do not deviate significantly from the gas temperature. However, for applications at high pressure and large sheath voltages, this assumption does not hold as the sheaths are collisional and ions gain significant energy in the sheaths from Joule heating. Ion temperatures and thus reaction rates vary significantly across the discharge, and endothermic reactions become important in the sheaths. One such application is plasma enhanced chemical vapor deposition of carbon nanotubes in which dc discharges are struck at pressures between 1-20 Torr with applied voltages in the range of 500-700 V. The present work investigates The importance of the inclusion of ion energy dependent ion-molecule reaction rates and the role of collision induced dissociation in generating radicals from the feedstock used in carbon nanotube growth.

  19. Matching of experimental and statistical-model thermonuclear reaction rates at high temperatures

    International Nuclear Information System (INIS)

    Newton, J. R.; Longland, R.; Iliadis, C.

    2008-01-01

    We address the problem of extrapolating experimental thermonuclear reaction rates toward high stellar temperatures (T>1 GK) by using statistical model (Hauser-Feshbach) results. Reliable reaction rates at such temperatures are required for studies of advanced stellar burning stages, supernovae, and x-ray bursts. Generally accepted methods are based on the concept of a Gamow peak. We follow recent ideas that emphasized the fundamental shortcomings of the Gamow peak concept for narrow resonances at high stellar temperatures. Our new method defines the effective thermonuclear energy range (ETER) by using the 8th, 50th, and 92nd percentiles of the cumulative distribution of fractional resonant reaction rate contributions. This definition is unambiguous and has a straightforward probability interpretation. The ETER is used to define a temperature at which Hauser-Feshbach rates can be matched to experimental rates. This matching temperature is usually much higher compared to previous estimates that employed the Gamow peak concept. We suggest that an increased matching temperature provides more reliable extrapolated reaction rates since Hauser-Feshbach results are more trustwhorthy the higher the temperature. Our ideas are applied to 21 (p,γ), (p,α), and (α,γ) reactions on A=20-40 target nuclei. For many of the cases studied here, our extrapolated reaction rates at high temperatures differ significantly from those obtained using the Gamow peak concept

  20. Recreation of architectural structures using procedural modeling based on volumes

    Directory of Open Access Journals (Sweden)

    Santiago Barroso Juan

    2013-11-01

    Full Text Available While the procedural modeling of buildings and other architectural structures has evolved very significantly in recent years, there is noticeable absence of high-level tools that allow a designer, an artist or an historian, creating important buildings or architectonic structures in a particular city. In this paper we present a tool for creating buildings in a simple and clear, following rules that use the language and methodology of creating their own buildings, and hiding the user the algorithmic details of the creation of the model.

  1. Using Multiscale Modeling to Study Coupled Flow, Transport, Reaction and Biofilm Growth Processes in Porous Media

    Science.gov (United States)

    Valocchi, A. J.; Laleian, A.; Werth, C. J.

    2017-12-01

    Perturbation of natural subsurface systems by fluid inputs may induce geochemical or microbiological reactions that change porosity and permeability, leading to complex coupled feedbacks between reaction and transport processes. Some examples are precipitation/dissolution processes associated with carbon capture and storage and biofilm growth associated with contaminant transport and remediation. We study biofilm growth due to mixing controlled reaction of multiple substrates. As biofilms grow, pore clogging occurs which alters pore-scale flow paths thus changing the mixing and reaction. These interactions are challenging to quantify using conventional continuum-scale porosity-permeability relations. Pore-scale models can accurately resolve coupled reaction, biofilm growth and transport processes, but modeling at this scale is not feasible for practical applications. There are two approaches to address this challenge. Results from pore-scale models in generic pore structures can be used to develop empirical relations between porosity and continuum-scale parameters, such as permeability and dispersion coefficients. The other approach is to develop a multiscale model of biofilm growth in which non-overlapping regions at pore and continuum spatial scales are coupled by a suitable method that ensures continuity of flux across the interface. Thus, regions of high reactivity where flow alteration occurs are resolved at the pore scale for accuracy while regions of low reactivity are resolved at the continuum scale for efficiency. This approach thus avoids the need for empirical upscaling relations in regions with strong feedbacks between reaction and porosity change. We explore and compare these approaches for several two-dimensional cases.

  2. Storm Water Management Model Reference Manual Volume II – Hydraulics

    Science.gov (United States)

    SWMM is a dynamic rainfall-runoff simulation model used for single event or long-term (continuous) simulation of runoff quantity and quality from primarily urban areas. The runoff component of SWMM operates on a collection of subcatchment areas that receive precipitation and gene...

  3. Modeling Degradation in Solid Oxide Electrolysis Cells - Volume II

    Energy Technology Data Exchange (ETDEWEB)

    Manohar Motwani

    2011-09-01

    Idaho National Laboratory has an ongoing project to generate hydrogen from steam using solid oxide electrolysis cells (SOECs). To accomplish this, technical and degradation issues associated with the SOECs will need to be addressed. This report covers various approaches being pursued to model degradation issues in SOECs. An electrochemical model for degradation of SOECs is presented. The model is based on concepts in local thermodynamic equilibrium in systems otherwise in global thermodynamic non-equilibrium. It is shown that electronic conduction through the electrolyte, however small, must be taken into account for determining local oxygen chemical potential,, within the electrolyte. The within the electrolyte may lie out of bounds in relation to values at the electrodes in the electrolyzer mode. Under certain conditions, high pressures can develop in the electrolyte just near the oxygen electrode/electrolyte interface, leading to oxygen electrode delamination. These predictions are in accordance with the reported literature on the subject. Development of high pressures may be avoided by introducing some electronic conduction in the electrolyte. By combining equilibrium thermodynamics, non-equilibrium (diffusion) modeling, and first-principles, atomic scale calculations were performed to understand the degradation mechanisms and provide practical recommendations on how to inhibit and/or completely mitigate them.

  4. A kinetic model for chemical reactions without barriers: transport coefficients and eigenmodes

    International Nuclear Information System (INIS)

    Alves, Giselle M; Kremer, Gilberto M; Marques, Wilson Jr; Soares, Ana Jacinta

    2011-01-01

    The kinetic model of the Boltzmann equation proposed in the work of Kremer and Soares 2009 for a binary mixture undergoing chemical reactions of symmetric type which occur without activation energy is revisited here, with the aim of investigating in detail the transport properties of the reactive mixture and the influence of the reaction process on the transport coefficients. Accordingly, the non-equilibrium solutions of the Boltzmann equations are determined through an expansion in Sonine polynomials up to the first order, using the Chapman–Enskog method, in a chemical regime for which the reaction process is close to its final equilibrium state. The non-equilibrium deviations are explicitly calculated for what concerns the thermal–diffusion ratio and coefficients of shear viscosity, diffusion and thermal conductivity. The theoretical and formal analysis developed in the present paper is complemented with some numerical simulations performed for different concentrations of reactants and products of the reaction as well as for both exothermic and endothermic chemical processes. The results reveal that chemical reactions without energy barrier can induce an appreciable influence on the transport properties of the mixture. Oppositely to the case of reactions with activation energy, the coefficients of shear viscosity and thermal conductivity become larger than those of an inert mixture when the reactions are exothermic. An application of the non-barrier model and its detailed transport picture are included in this paper, in order to investigate the dynamics of the local perturbations on the constituent number densities, and velocity and temperature of the whole mixture, induced by spontaneous internal fluctuations. It is shown that for the longitudinal disturbances there exist two hydrodynamic sound modes, one purely diffusive hydrodynamic mode and one kinetic mode

  5. A kinetic model for chemical reactions without barriers: transport coefficients and eigenmodes

    Science.gov (United States)

    Alves, Giselle M.; Kremer, Gilberto M.; Marques, Wilson, Jr.; Jacinta Soares, Ana

    2011-03-01

    The kinetic model of the Boltzmann equation proposed in the work of Kremer and Soares 2009 for a binary mixture undergoing chemical reactions of symmetric type which occur without activation energy is revisited here, with the aim of investigating in detail the transport properties of the reactive mixture and the influence of the reaction process on the transport coefficients. Accordingly, the non-equilibrium solutions of the Boltzmann equations are determined through an expansion in Sonine polynomials up to the first order, using the Chapman-Enskog method, in a chemical regime for which the reaction process is close to its final equilibrium state. The non-equilibrium deviations are explicitly calculated for what concerns the thermal-diffusion ratio and coefficients of shear viscosity, diffusion and thermal conductivity. The theoretical and formal analysis developed in the present paper is complemented with some numerical simulations performed for different concentrations of reactants and products of the reaction as well as for both exothermic and endothermic chemical processes. The results reveal that chemical reactions without energy barrier can induce an appreciable influence on the transport properties of the mixture. Oppositely to the case of reactions with activation energy, the coefficients of shear viscosity and thermal conductivity become larger than those of an inert mixture when the reactions are exothermic. An application of the non-barrier model and its detailed transport picture are included in this paper, in order to investigate the dynamics of the local perturbations on the constituent number densities, and velocity and temperature of the whole mixture, induced by spontaneous internal fluctuations. It is shown that for the longitudinal disturbances there exist two hydrodynamic sound modes, one purely diffusive hydrodynamic mode and one kinetic mode.

  6. Multiphasic Reaction Modeling for Polypropylene Production in a Pilot-Scale Catalytic Reactor

    Directory of Open Access Journals (Sweden)

    Mohammad Jakir Hossain Khan

    2016-06-01

    Full Text Available In this study, a novel multiphasic model for the calculation of the polypropylene production in a complicated hydrodynamic and the physiochemical environments has been formulated, confirmed and validated. This is a first research attempt that describes the development of the dual-phasic phenomena, the impact of the optimal process conditions on the production rate of polypropylene and the fluidized bed dynamic details which could be concurrently obtained after solving the model coupled with the CFD (computational fluid dynamics model, the basic mathematical model and the moment equations. Furthermore, we have established the quantitative relationship between the operational condition and the dynamic gas–solid behavior in actual reaction environments. Our results state that the proposed model could be applied for generalizing the production rate of the polymer from a chemical procedure to pilot-scale chemical reaction engineering. However, it was assumed that the solids present in the bubble phase and the reactant gas present in the emulsion phase improved the multiphasic model, thus taking into account that the polymerization took place mutually in the emulsion besides the bubble phase. It was observed that with respect to the experimental extent of the superficial gas velocity and the Ziegler-Natta feed rate, the ratio of the polymer produced as compared to the overall rate of production was approximately in the range of 9%–11%. This is a significant amount and it should not be ignored. We also carried out the simulation studies for comparing the data of the CFD-dependent dual-phasic model, the emulsion phase model, the dynamic bubble model and the experimental results. It was noted that the improved dual-phasic model and the CFD model were able to predict more constricted and safer windows at similar conditions as compared to the experimental results. Our work is unique, as the integrated developed model is able to offer clearer ideas

  7. Estimating Reaction Rate Coefficients Within a Travel-Time Modeling Framework

    Energy Technology Data Exchange (ETDEWEB)

    Gong, R [Georgia Institute of Technology; Lu, C [Georgia Institute of Technology; Luo, Jian [Georgia Institute of Technology; Wu, Wei-min [Stanford University; Cheng, H. [Stanford University; Criddle, Craig [Stanford University; Kitanidis, Peter K. [Stanford University; Gu, Baohua [ORNL; Watson, David B [ORNL; Jardine, Philip M [ORNL; Brooks, Scott C [ORNL

    2011-03-01

    A generalized, efficient, and practical approach based on the travel-time modeling framework is developed to estimate in situ reaction rate coefficients for groundwater remediation in heterogeneous aquifers. The required information for this approach can be obtained by conducting tracer tests with injection of a mixture of conservative and reactive tracers and measurements of both breakthrough curves (BTCs). The conservative BTC is used to infer the travel-time distribution from the injection point to the observation point. For advection-dominant reactive transport with well-mixed reactive species and a constant travel-time distribution, the reactive BTC is obtained by integrating the solutions to advective-reactive transport over the entire travel-time distribution, and then is used in optimization to determine the in situ reaction rate coefficients. By directly working on the conservative and reactive BTCs, this approach avoids costly aquifer characterization and improves the estimation for transport in heterogeneous aquifers which may not be sufficiently described by traditional mechanistic transport models with constant transport parameters. Simplified schemes are proposed for reactive transport with zero-, first-, nth-order, and Michaelis-Menten reactions. The proposed approach is validated by a reactive transport case in a two-dimensional synthetic heterogeneous aquifer and a field-scale bioremediation experiment conducted at Oak Ridge, Tennessee. The field application indicates that ethanol degradation for U(VI)-bioremediation is better approximated by zero-order reaction kinetics than first-order reaction kinetics.

  8. Reaction dynamics of {sup 34-38}Mg projectile with carbon target using Glauber model

    Energy Technology Data Exchange (ETDEWEB)

    Shama, Mahesh K., E-mail: maheshphy82@gmail.com [School of Physics and Material Sciences, Thapar University Patiala-147004 (India); Department of Applied Sciences, Chandigarh Engineering College, Landran Mohali-140307 (India); Panda, R. N. [Department of Physics, ITER, Shiksha O Anusandhan University, Bhubaneswar-751030 (India); Sharma, Manoj K. [School of Physics and Material Sciences, Thapar University Patiala-147004 (India); Patra, S. K. [Institute of Physics, Sachivalaya marg Bhubneswar-751005 (India)

    2015-08-28

    We have studied nuclear reaction cross-sections for {sup 34-38}Mg isotopes as projectile with {sup 12}C target at projectile energy 240AMeV using Glauber model with the conjunction of densities from relativistic mean filed formalism. We found good agreement with the available experimental data. The halo status of {sup 37}Mg is also investigated.

  9. Educators' Year Long Reactions to the Implementation of a Response to Intervention (RTI) Model

    Science.gov (United States)

    Sanger, Dixie; Friedli, Corey; Brunken, Cindy; Snow, Pamela; Ritzman, Mitzi

    2012-01-01

    Mixed methods were used to explore the reactions of educators before and after implementing the Response to Intervention (RTI) model in secondary settings during a school year. Eighteen participants from six middle schools and four high schools collaborated on interdisciplinary teams that involved classroom teachers, speech-language pathologists…

  10. The hydration of slag, part 1: reaction models for blended cement

    NARCIS (Netherlands)

    Chen, Wei; Brouwers, Jos

    2007-01-01

    Reaction models are proposed to quantify the hydration products and to determine the composition of C–S–H from alkali-activated slags (AAS). Products of the slag hydration are first summarized from observations in literature. The main hydration products include C–S–H, hydrotalcite, hydrogarnet, AFm

  11. The hydration of slag, part 1: reaction models for alkali-activated slag

    NARCIS (Netherlands)

    Chen, Wei; Brouwers, H.J.H.

    2007-01-01

    Reaction models are proposed to quantify the hydration products and to determine the composition of C–S–H from alkali-activated slags (AAS). Products of the slag hydration are first summarized from observations in literature. The main hydration products include C–S–H, hydrotalcite, hydrogarnet, AFm

  12. Modelling and simulation of a transketolase mediated reaction: Sensitivity analysis of kinetic parameters

    DEFF Research Database (Denmark)

    Sayar, N.A.; Chen, B.H.; Lye, G.J.

    2009-01-01

    In this paper we have used a proposed mathematical model, describing the carbon-carbon bond format ion reaction between beta-hydroxypyruvate and glycolaldehyde to synthesise L-erythrulose, catalysed by the enzyme transketolase, for the analysis of the sensitivity of the process to its kinetic...

  13. Deeper Insight into the Diels-Alder Reaction through the Activation Strain Model

    NARCIS (Netherlands)

    Fernandez, Israel; Bickelhaupt, F. Matthias

    2016-01-01

    In this Focus Review, we present the application of the so-called Activation Strain Model of chemical reactivity to the Diels–Alder cycloaddition reaction. To this end, representative recent examples have been selected to illustrate the power of this new computational approach to gain a deeper

  14. Deeper Insight into the Diels-Alder Reaction through the Activation Strain Model

    NARCIS (Netherlands)

    Fernandez, I.; Bickelhaupt, F.M.

    2016-01-01

    The Diels–Alder (DA) cycloaddition reaction has the ability to significantly increase molecular complexity regioselectively and stereospecifically in a single synthetic step. In this review it is discussed how the activation strain model of chemical reactivity reveals the physical factors that

  15. Molecular Modeling as a Self-Taught Component of a Conventional Undergraduate Chemical Reaction Engineering Course

    Science.gov (United States)

    Rothe, Erhard W.; Zygmunt, William E.

    2016-01-01

    We inserted a self-taught molecular modeling project into an otherwise conventional undergraduate chemical-reaction-engineering course. Our objectives were that students should (a) learn with minimal instructor intervention, (b) gain an appreciation for the relationship between molecular structure and, first, macroscopic state functions in…

  16. Relating Derived Relations as a Model of Analogical Reasoning: Reaction Times and Event-Related Potentials

    Science.gov (United States)

    Barnes-Holmes, Dermot; Regan, Donal; Barnes-Holmes, Yvonne; Commins, Sean; Walsh, Derek; Stewart, Ian; Smeets, Paul M.; Whelan, Robert; Dymond, Simon

    2005-01-01

    The current study aimed to test a Relational Frame Theory (RFT) model of analogical reasoning based on the relating of derived same and derived difference relations. Experiment 1 recorded reaction time measures of similar-similar (e.g., "apple is to orange as dog is to cat") versus different-different (e.g., "he is to his brother as…

  17. A simplified pyrolysis model of a biomass particle based on infinitesimally thin reaction front approximation

    NARCIS (Netherlands)

    Haseli, Y.; Oijen, van J.A.; Goey, de L.P.H.

    2012-01-01

    This paper presents a simplified model for prediction of pyrolysis of a biomass particle. The main assumptions include (1) decomposition of virgin material in an infinitesimal thin reaction front at a constant pyrolysis temperature, (2) constant thermo-physical properties throughout the process,

  18. Modeling interfacial glass-water reactions: recent advances and current limitations

    International Nuclear Information System (INIS)

    Pierce, Eric M.; Frugier, Pierre; Criscenti, Louise J.; Kwon, Kideok D.; Kerisit, Sebastien N.

    2014-01-01

    Describing the reactions that occur at the glass-water interface and control the development of the altered layer constitutes one of the main scientific challenges impeding existing models from providing accurate radionuclide release estimates. Radionuclide release estimates are a critical component of the safety basis for geologic repositories. The altered layer (i.e., amorphous hydrated surface layer and crystalline reaction products) represents a complex region, both physically and chemically, sandwiched between two distinct boundaries-pristine glass surface at the inner most interface and aqueous solution at the outer most interface. Computational models, spanning different length and timescales, are currently being developed to improve our understanding of this complex and dynamic process with the goal of accurately describing the mesoscale changes that occur as the system evolves. These modeling approaches include geochemical simulations (i.e., classical reaction path simulations and glass reactivity in allowance for alteration layer simulations), Monte Carlo simulations, and molecular dynamics methods. Discussed in this manuscript are the advances and limitations of each modeling approach placed in the context of the glass-water reaction and how collectively these approaches provide insights into the mechanisms that control the formation and evolution of altered layers. New results are presented as examples of each approach. (authors)

  19. Toward a Kinetic Model for Acrylamide Formation in a Glucose-Asparagine Reaction System

    NARCIS (Netherlands)

    Knol, J.J.; Loon, W.A.M.; Linssen, J.P.H.; Ruck, A.L.; Boekel, van M.A.J.S.

    2005-01-01

    A kinetic model for the formation of acrylamide in a glucose-asparagine reaction system is pro-posed. Equimolar solutions (0.2 M) of glucose and asparagine were heated at different tempera-tures (120-200 C) at pH 6.8. Besides the reactants, acrylamide, fructose, and melanoidins were quantified after

  20. Influence of heat and chemical reactions on the Sisko fluid model for ...

    African Journals Online (AJOL)

    The present article studies the effects of heat and chemical reactions on the blood flow through tapered artery with a stenosis. The model incorporates Sisko fluid representation for the blood flow through an axially non-symmetrical but radially symmetric stenosis. Symmetry of the distribution of the wall shearing stress and ...

  1. Alternative free volume models and positron cages for the characterisation of nanoporosity in materials

    International Nuclear Information System (INIS)

    Felix, M.V.; Morones, R.; Castano, V.M.

    2004-01-01

    Three semi-empirical positron stationary Quantum Models were developed for the study of nanoporosity in a wide range of solid porous materials. The cubic, conic and cylindrical well potentials were considered and their geometric parameters related to the Positron Annihilation LifeTime (PALT) measurements. If a conic or a cubic symmetry is assumed, a resonance lifetime phenomenon was found, which enables proposal of a technique to catch positrons in free volume sites. In the cylindrical case, an alternative method to determine free volume sizes in materials was developed. The free volume equations of these new models were then compared to the well-known and widely utilised Spherical Free Volume Model (SFVM) and remarkable differences were found. A strong variation of the free volume size-positron lifetime relation with the geometry involved was observed and a remarkable dependence of the electron layer thickness parameter ΔR with the hole-shape under study and with the nature of the material considered. The mathematical functions appearing in the conic and cylindrical cases are the superposition of Bessel functions of the first kind and trigonometric functions in the cubic case. Generalised free volume diagrams were constructed and a brief geometrical scheme of the diverse cases considered was obtained. (author)

  2. Indistinguishability and identifiability of kinetic models for the MurC reaction in peptidoglycan biosynthesis.

    Science.gov (United States)

    Hattersley, J G; Pérez-Velázquez, J; Chappell, M J; Bearup, D; Roper, D; Dowson, C; Bugg, T; Evans, N D

    2011-11-01

    An important question in Systems Biology is the design of experiments that enable discrimination between two (or more) competing chemical pathway models or biological mechanisms. In this paper analysis is performed between two different models describing the kinetic mechanism of a three-substrate three-product reaction, namely the MurC reaction in the cytoplasmic phase of peptidoglycan biosynthesis. One model involves ordered substrate binding and ordered release of the three products; the competing model also assumes ordered substrate binding, but with fast release of the three products. The two versions are shown to be distinguishable; however, if standard quasi-steady-state assumptions are made distinguishability cannot be determined. Once model structure uniqueness is ensured the experimenter must determine if it is possible to successfully recover rate constant values given the experiment observations, a process known as structural identifiability. Structural identifiability analysis is carried out for both models to determine which of the unknown reaction parameters can be determined uniquely, or otherwise, from the ideal system outputs. This structural analysis forms an integrated step towards the modelling of the full pathway of the cytoplasmic phase of peptidoglycan biosynthesis. Copyright © 2010 Elsevier Ireland Ltd. All rights reserved.

  3. Near wall combustion modeling in spark ignition engines. Part B: Post-flame reactions

    International Nuclear Information System (INIS)

    Demesoukas, Sokratis; Caillol, Christian; Higelin, Pascal; Boiarciuc, Andrei; Floch, Alain

    2015-01-01

    Highlights: • Models for the post flame reactions (CO and hydrocarbons) and heat release rate are proposed. • ‘Freezing’ effect of CO kinetics is captured but equilibrium CO concentrations are low. • Reactive–diffusive processes are modeled for hydrocarbons and the last stage of combustion is captured. - Abstract: Reduced fuel consumption, low pollutant emissions and adequate output performance are key features in the contemporary design of spark ignition engines. Zero-dimensional numerical simulation is an attractive alternative to engine experiments for the evaluation of various engine configurations. Both flame front reaction and post-flame processes contribute to the heat release rate. The contribution of this work is to highlight and model the role of post-flame reactions (CO and hydrocarbons) in the heat release rate. The modeling approach to CO kinetics used two reactions considered to be dominant and thus more suitable for the description of CO chemical mechanism. Equilibrium concentrations of all the species involved were calculated by a two-zone thermodynamic model. The computed characteristic time of CO kinetics was found to be of a similar order to the results of complex chemistry simulations. The proposed model captured the ‘freezing’ effect (reaction rate is almost zero) for temperatures lower than 1800 K and followed the trends of the measured values at exhaust. However, a consistent underestimation of CO levels at the exhaust was observed. The impact of the remaining CO on the combustion efficiency is considerable especially for rich mixtures. For a remaining 0.4% CO mass fraction, the impact on combustion inefficiency is 0.1%. Unburnt hydrocarbon, which have not reacted within the flame front before quenching, diffuse in the burnt gas and react. In this work, a global reaction rate models the kinetic behavior of hydrocarbon. The diffusion process was modeled by a relaxation equation applied on the calculated kinetic concentration

  4. Introduction to the Special Volume on "Ecology and Ecological Modeling in R"

    OpenAIRE

    Kneib, Thomas; Petzoldt, Thomas

    2007-01-01

    The third special volume in the "Foometrics in R" series of the Journal of Statistical Software collects a number of contributions describing statistical methodology and corresponding implementations related to ecology and ecological modelling. The scope of the papers ranges from theoretical ecology and ecological modelling to statistical methodology relevant for data analyses in ecological applications.

  5. Mechanistic models for the evaluation of biocatalytic reaction conditions and biosensor design optimization

    DEFF Research Database (Denmark)

    Semenova, Daria

    . In the first case study a mechanistic model was developed to describe the enzymatic reaction of glucose oxidase and glucose in the presence of catalase inside a commercial microfluidic platform with integrated oxygen sensor spots. The simplicity of the proposed model allowed an easy calibration of the reaction...... the microfluidic device. In the second case study the flexible microfluidic platform with integrated amperometric glucose biosensors was developed for continuous monitoring of glucose consumption rates. The integration of the mixing chamber inside the platform allowed performing sample dilutions which subsequently......BRs. In the third case study the mechanistic model of the cyclic voltammetry response of the first generation glucose biosensors was developed and applied for the biosensor design optimization. Furthermore the obtained qualitative and quantitative dependencies between the model output and experimental results were...

  6. MARS CODE MANUAL VOLUME V: Models and Correlations

    International Nuclear Information System (INIS)

    Chung, Bub Dong; Bae, Sung Won; Lee, Seung Wook; Yoon, Churl; Hwang, Moon Kyu; Kim, Kyung Doo; Jeong, Jae Jun

    2010-02-01

    Korea Advanced Energy Research Institute (KAERI) conceived and started the development of MARS code with the main objective of producing a state-of-the-art realistic thermal hydraulic systems analysis code with multi-dimensional analysis capability. MARS achieves this objective by very tightly integrating the one dimensional RELAP5/MOD3 with the multi-dimensional COBRA-TF codes. The method of integration of the two codes is based on the dynamic link library techniques, and the system pressure equation matrices of both codes are implicitly integrated and solved simultaneously. In addition, the Equation-Of-State (EOS) for the light water was unified by replacing the EOS of COBRA-TF by that of the RELAP5. This models and correlations manual provides a complete list of detailed information of the thermal-hydraulic models used in MARS, so that this report would be very useful for the code users. The overall structure of the manual is modeled on the structure of the RELAP5 and as such the layout of the manual is very similar to that of the RELAP. This similitude to RELAP5 input is intentional as this input scheme will allow minimum modification between the inputs of RELAP5 and MARS3.1. MARS3.1 development team would like to express its appreciation to the RELAP5 Development Team and the USNRC for making this manual possible

  7. Modeling of the interplay between single-file diffusion and conversion reaction in mesoporous systems

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Jing [Iowa State Univ., Ames, IA (United States)

    2013-01-11

    We analyze the spatiotemporal behavior of species concentrations in a diffusion-mediated conversion reaction which occurs at catalytic sites within linear pores of nanometer diameter. A strict single-file (no passing) constraint occurs in the diffusion within such narrow pores. Both transient and steady-state behavior is precisely characterized by kinetic Monte Carlo simulations of a spatially discrete lattice–gas model for this reaction–diffusion process considering various distributions of catalytic sites. Exact hierarchical master equations can also be developed for this model. Their analysis, after application of mean-field type truncation approximations, produces discrete reaction–diffusion type equations (mf-RDE). For slowly varying concentrations, we further develop coarse-grained continuum hydrodynamic reaction–diffusion equations (h-RDE) incorporating a precise treatment of single-file diffusion (SFD) in this multispecies system. Noting the shortcomings of mf-RDE and h-RDE, we then develop a generalized hydrodynamic (GH) formulation of appropriate gh-RDE which incorporates an unconventional description of chemical diffusion in mixed-component quasi-single-file systems based on a refined picture of tracer diffusion for finite-length pores. The gh-RDE elucidate the non-exponential decay of the steady-state reactant concentration into the pore and the non-mean-field scaling of the reactant penetration depth. Then an extended model of a catalytic conversion reaction within a functionalized nanoporous material is developed to assess the effect of varying the reaction product – pore interior interaction from attractive to repulsive. The analysis is performed utilizing the generalized hydrodynamic formulation of the reaction-diffusion equations which can reliably capture the complex interplay between reaction and restricted transport for both irreversible and reversible reactions.

  8. Development and testing of a compartmentalized reaction network model for redox zones in contaminated aquifers

    Science.gov (United States)

    Abrams , Robert H.; Loague, Keith; Kent, Douglas B.

    1998-01-01

    The work reported here is the first part of a larger effort focused on efficient numerical simulation of redox zone development in contaminated aquifers. The sequential use of various electron acceptors, which is governed by the energy yield of each reaction, gives rise to redox zones. The large difference in energy yields between the various redox reactions leads to systems of equations that are extremely ill-conditioned. These equations are very difficult to solve, especially in the context of coupled fluid flow, solute transport, and geochemical simulations. We have developed a general, rational method to solve such systems where we focus on the dominant reactions, compartmentalizing them in a manner that is analogous to the redox zones that are often observed in the field. The compartmentalized approach allows us to easily solve a complex geochemical system as a function of time and energy yield, laying the foundation for our ongoing work in which we couple the reaction network, for the development of redox zones, to a model of subsurface fluid flow and solute transport. Our method (1) solves the numerical system without evoking a redox parameter, (2) improves the numerical stability of redox systems by choosing which compartment and thus which reaction network to use based upon the concentration ratios of key constituents, (3) simulates the development of redox zones as a function of time without the use of inhibition factors or switching functions, and (4) can reduce the number of transport equations that need to be solved in space and time. We show through the use of various model performance evaluation statistics that the appropriate compartment choice under different geochemical conditions leads to numerical solutions without significant error. The compartmentalized approach described here facilitates the next phase of this effort where we couple the redox zone reaction network to models of fluid flow and solute transport.

  9. Effect of Inhomogeneity correction for lung volume model in TPS

    International Nuclear Information System (INIS)

    Chung, Se Young; Lee, Sang Rok; Kim, Young Bum; Kwon, Young Ho

    2004-01-01

    The phantom that includes high density materials such as steel was custom-made to fix lung and bone in order to evaluation inhomogeneity correction at the time of conducting radiation therapy to treat lung cancer. Using this, values resulting from the inhomogeneous correction algorithm are compared on the 2 and 3 dimensional radiation therapy planning systems. Moreover, change in dose calculation was evaluated according to inhomogeneous by comparing with the actual measurement. As for the image acquisition, inhomogeneous correction phantom(Pig's vertebra, steel(8.21 g/cm 3 ), cork(0.23 g/cm 3 )) that was custom-made and the CT(Volume zoom, Siemens, Germany) were used. As for the radiation therapy planning system, Marks Plan(2D) and XiO(CMS, USA, 3D) were used. To compare with the measurement value, linear accelerator(CL/1800, Varian, USA) and ion chamber were used. Image, obtained from the CT was used to obtain point dose and dose distribution from the region of interest (ROI) while on the radiation therapy planning device. After measurement was conducted under the same conditions, value on the treatment planning device and measured value were subjected to comparison and analysis. And difference between the resulting for the evaluation on the use (or non-use) of inhomogeneity correction algorithm, and diverse inhomogeneity correction algorithm that is included in the radiation therapy planning device was compared as well. As result of comparing the results of measurement value on the region of interest within the inhomogeneity correction phantom and the value that resulted from the homogeneous and inhomogeneous correction, gained from the therapy planning device, margin of error of the measurement value and inhomogeneous correction value at the location 1 of the lung showed 0.8% on 2D and 0.5% on 3D. Margin of error of the measurement value and inhomogeneous correction value at the location 1 of the steel showed 12% on 2D and 5% on 3D, however, it is possible to

  10. Reaction-diffusion processes in zero transverse dimensions as toy models for high-energy QCD

    International Nuclear Information System (INIS)

    Armesto, Nestor; Bondarenko, Sergey; Quiroga-Arias, Paloma; Milhano, Jose Guilherme

    2008-01-01

    We examine numerically different zero-dimensional reaction-diffusion processes as candidate toy models for high-energy QCD evolution. Of the models examined-Reggeon Field Theory, Directed Percolation and Reversible Processes-only the latter shows the behaviour commonly expected, namely an increase of the scattering amplitude with increasing rapidity. Further, we find that increasing recombination terms, quantum loops and the heuristic inclusion of a running of the couplings, generically slow down the evolution.

  11. Traveling Wave Solutions of Reaction-Diffusion Equations Arising in Atherosclerosis Models

    Directory of Open Access Journals (Sweden)

    Narcisa Apreutesei

    2014-05-01

    Full Text Available In this short review article, two atherosclerosis models are presented, one as a scalar equation and the other one as a system of two equations. They are given in terms of reaction-diffusion equations in an infinite strip with nonlinear boundary conditions. The existence of traveling wave solutions is studied for these models. The monostable and bistable cases are introduced and analyzed.

  12. A parametric duration model of the reaction times of drivers distracted by mobile phone conversations.

    Science.gov (United States)

    Haque, Md Mazharul; Washington, Simon

    2014-01-01

    The use of mobile phones while driving is more prevalent among young drivers-a less experienced cohort with elevated crash risk. The objective of this study was to examine and better understand the reaction times of young drivers to a traffic event originating in their peripheral vision whilst engaged in a mobile phone conversation. The CARRS-Q advanced driving simulator was used to test a sample of young drivers on various simulated driving tasks, including an event that originated within the driver's peripheral vision, whereby a pedestrian enters a zebra crossing from a sidewalk. Thirty-two licensed drivers drove the simulator in three phone conditions: baseline (no phone conversation), hands-free and handheld. In addition to driving the simulator each participant completed questionnaires related to driver demographics, driving history, usage of mobile phones while driving, and general mobile phone usage history. The participants were 21-26 years old and split evenly by gender. Drivers' reaction times to a pedestrian in the zebra crossing were modelled using a parametric accelerated failure time (AFT) duration model with a Weibull distribution. Also tested where two different model specifications to account for the structured heterogeneity arising from the repeated measures experimental design. The Weibull AFT model with gamma heterogeneity was found to be the best fitting model and identified four significant variables influencing the reaction times, including phone condition, driver's age, license type (provisional license holder or not), and self-reported frequency of usage of handheld phones while driving. The reaction times of drivers were more than 40% longer in the distracted condition compared to baseline (not distracted). Moreover, the impairment of reaction times due to mobile phone conversations was almost double for provisional compared to open license holders. A reduction in the ability to detect traffic events in the periphery whilst distracted

  13. A Geochemical Reaction Model for Titration of Contaminated Soil and Groundwater at the Oak Ridge Reservation

    Science.gov (United States)

    Zhang, F.; Parker, J. C.; Gu, B.; Luo, W.; Brooks, S. C.; Spalding, B. P.; Jardine, P. M.; Watson, D. B.

    2007-12-01

    This study investigates geochemical reactions during titration of contaminated soil and groundwater at the Oak Ridge Reservation in eastern Tennessee. The soils and groundwater exhibits low pH and high concentrations of aluminum, calcium, magnesium, manganese, various trace metals such as nickel and cobalt, and radionuclides such as uranium and technetium. The mobility of many of the contaminant species diminishes with increasing pH. However, base additions to increase pH are strongly buffered by various precipitation/dissolution and adsorption/desorption reactions. The ability to predict acid-base behavior and associated geochemical effects is thus critical to evaluate remediation performance of pH manipulation strategies. This study was undertaken to develop a practical but generally applicable geochemical model to predict aqueous and solid-phase speciation during soil and groundwater titration. To model titration in the presence of aquifer solids, an approach proposed by Spalding and Spalding (2001) was utilized, which treats aquifer solids as a polyprotic acid. Previous studies have shown that Fe and Al-oxyhydroxides strongly sorb dissolved Ni, U and Tc species. In this study, since the total Fe concentration is much smaller than that of Al, only ion exchange reactions associated with Al hydroxides are considered. An equilibrium reaction model that includes aqueous complexation, precipitation, ion exchange, and soil buffering reactions was developed and implemented in the code HydroGeoChem 5.0 (HGC5). Comparison of model results with experimental titration curves for contaminated groundwater alone and for soil- water systems indicated close agreement. This study is expected to facilitate field-scale modeling of geochemical processes under conditions with highly variable pH to develop practical methods to control contaminant mobility at geochemically complex sites.

  14. Reaction mechanisms in the radiolysis of peptides, polypeptides and proteins II reactions at side-chain loci in model systems

    International Nuclear Information System (INIS)

    Garrison, W.M.

    1983-11-01

    The major emphasis in radiation biology at the molecular level has been on the nucleic acid component of the nucleic acid-protein complex because of its primary genetic importance. But there is increasing evidence that radiation damage to the protein component also has important biological implications. Damage to capsid protein now appears to be a major factor in the radiation inactivation of phage and other viruses. And, there is increasing evidence that radiation-chemical change in the protein component of chromation leads to changes in the stability of the repressor-operator complexes involved in gene expression. Knowledge of the radiation chemistry of protein is also of importance in other fields such as the application of radiation sterilization to foods and drugs. Recent findings that a class of compounds, the α,α'-diaminodicarboxylic acids, not normally present in food proteins, are formed in protein radiolysis is of particular significance since certain of their peptide derivatives have been showing to exhibit immunological activity. The purpose of this review is to bring together and to correlate our present knowledge of products and mechanisms in the radiolysis of peptides, polypeptides and proteins both aqueous and solid-state. In part 1 we presented a discussion of the radiation-induced reactions of the peptide main-chain in model peptide and polypeptide systems. Here in part 2 the emphasis is on the competing radiation chemistry at side-chain loci of peptide derivatives of aliphatic, aromatic-unsaturated and sulfur-containing amino acids in similar systems. Information obtained with the various experimental techniques of product analysis, competition kinetics, spin-trapping, pulse radiolysis, and ESR spectroscopy are included

  15. Deeper Insight into the Diels-Alder Reaction through the Activation Strain Model.

    Science.gov (United States)

    Fernández, Israel; Bickelhaupt, F Matthias

    2016-12-06

    In this Focus Review, we present the application of the so-called Activation Strain Model of chemical reactivity to the Diels-Alder cycloaddition reaction. To this end, representative recent examples have been selected to illustrate the power of this new computational approach to gain a deeper quantitative understanding of this fundamental process in chemistry. We cover a wide range of issues, such as, the "endo-rule", reactivity trends emerging from systematic variation in the reactants' strain, and cycloaddition reactions involving relevant species in material science, that is, fullerenes, polycyclic aromatic hydrocarbons and nanotubes. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Pre-equilibrium (exciton) model and the heavy-ion reactions with cluster emission

    CERN Document Server

    Betak, E

    2015-01-01

    We bring the possibility to include the cluster emission into the statistical pre-equilibrium (exciton) model enlarged for considering also the heavy ion collisions. At this moment, the calculations have been done without treatment of angular momentum variables, but all the approach can be straightforwardly applied to heavy-ion reactions with cluster emission including the angular momentum variables. The direct motivation of this paper is a possibility of producing the superdeformed nuclei, which are easier to be detected in heavy-ion reactions than in those induced by light projectiles (nucleons, deuterons, $\\alpha$-particles).

  17. Mathematical modelling of light-induced electric reaction of Cucurbita pepo L. leaves

    Directory of Open Access Journals (Sweden)

    Jan Stolarek

    2014-01-01

    Full Text Available The bioelectRIc reactions of 14-16 day old plants of pumpkin (Cucurbita pepo L. and internodal cells of Nitellopsis obtusa to the action of visible and ultraviolet light (UV-C were studied. The possibility of analyzing the bioelectric reaction of pumpkin plants induced by visible light by means of mathematical modelling using a linear differential equation of the second order was considered. The solution of this equation (positive and negative functions can, in a sufficient way, reflect the participation of H+ and CI- ions in the generation of the photoelectric response in green plant cells.

  18. Noise-and delay-induced phase transitions of the dimer–monomer surface reaction model

    International Nuclear Information System (INIS)

    Zeng Chunhua; Wang Hua

    2012-01-01

    Highlights: ► We study the dimer–monomer surface reaction model. ► We show that noise induces first-order irreversible phase transition (IPT). ► Combination of noise and time-delayed feedback induce first- and second-order IPT. ► First- and second-order IPT is viewed as noise-and delay-induced phase transitions. - Abstract: The effects of noise and time-delayed feedback in the dimer–monomer (DM) surface reaction model are investigated. Applying small delay approximation, we construct a stochastic delayed differential equation and its Fokker–Planck equation to describe the state evolution of the DM reaction model. We show that the noise can only induce first-order irreversible phase transition (IPT) characteristic of the DM model, however the combination of the noise and time-delayed feedback can simultaneously induce first- and second-order IPT characteristics of the DM model. Therefore, it is shown that the well-known first- and second-order IPT characteristics of the DM model may be viewed as noise-and delay-induced phase transitions.

  19. Finite-volume spectra of the Lee-Yang model

    Energy Technology Data Exchange (ETDEWEB)

    Bajnok, Zoltan [MTA Lendület Holographic QFT Group, Wigner Research Centre for Physics,H-1525 Budapest 114, P.O.B. 49 (Hungary); Deeb, Omar el [MTA Lendület Holographic QFT Group, Wigner Research Centre for Physics,H-1525 Budapest 114, P.O.B. 49 (Hungary); Physics Department, Faculty of Science, Beirut Arab University (BAU),Beirut (Lebanon); Pearce, Paul A. [School of Mathematics and Statistics, University of Melbourne,Parkville, Victoria 3010 (Australia)

    2015-04-15

    We consider the non-unitary Lee-Yang minimal model M(2,5) in three different finite geometries: (i) on the interval with integrable boundary conditions labelled by the Kac labels (r,s)=(1,1),(1,2), (ii) on the circle with periodic boundary conditions and (iii) on the periodic circle including an integrable purely transmitting defect. We apply φ{sub 1,3} integrable perturbations on the boundary and on the defect and describe the flow of the spectrum. Adding a Φ{sub 1,3} integrable perturbation to move off-criticality in the bulk, we determine the finite size spectrum of the massive scattering theory in the three geometries via Thermodynamic Bethe Ansatz (TBA) equations. We derive these integral equations for all excitations by solving, in the continuum scaling limit, the TBA functional equations satisfied by the transfer matrices of the associated A{sub 4} RSOS lattice model of Forrester and Baxter in Regime III. The excitations are classified in terms of (m,n) systems. The excited state TBA equations agree with the previously conjectured equations in the boundary and periodic cases. In the defect case, new TBA equations confirm previously conjectured transmission factors.

  20. Experimental study and numerical modelling of geochemical reactions occurring during uranium in situ recovery (ISR) mining

    International Nuclear Information System (INIS)

    Ben Simon, R.

    2011-09-01

    The in situ Recovery (ISR) method consists of ore mining by in situ chemical leaching with acid or alkaline solutions. ISR takes place underground and is therefore limited to the analysis of the pumped solutions, hence ISR mine management is still empirical. Numerical modelling has been considered to achieve more efficient management of this process. Three different phenomena have to be taken into account for numerical simulations of uranium ISR mining: (1) geochemical reactions; (2) the kinetics of these reactions, and (3) hydrodynamic transport with respect to the reaction kinetics. Leaching tests have been conducted on ore samples from an uranium mine in Tortkuduk (Kazakhstan) where ISR is conducted by acid leaching. Two types of leaching experiments were performed: (1) tests in batch reactors; and (2) extraction in flow through columns. The assumptions deduced from the leaching tests were tested and validated by modelling the laboratory experiments with the numerical codes CHESS and HYTEC, both developed at the Geosciences research center of Mines ParisTech. A well-constrained 1D hydrogeochemical transport model of the ISR process at laboratory-scale was proposed. It enables to translate the chemical release sequence that is observed during experiments into a geochemical reaction sequence. It was possible to highlight the controlling factors of uranium dissolution, and the precipitation of secondary mineral phase in the deposit, as well as the determination of the relative importance of these factors. (author)

  1. A Stefan model for mass transfer in a rotating disk reaction vessel

    KAUST Repository

    BOHUN, C. S.

    2015-05-04

    Copyright © Cambridge University Press 2015. In this paper, we focus on the process of mass transfer in the rotating disk apparatus formulated as a Stefan problem with consideration given to both the hydrodynamics of the process and the specific chemical reactions occurring in the bulk. The wide range in the reaction rates of the underlying chemistry allows for a natural decoupling of the problem into a simplified set of weakly coupled convective-reaction-diffusion equations for the slowly reacting chemical species and a set of algebraic relations for the species that react rapidly. An analysis of the chemical equilibrium conditions identifies an expansion parameter and a reduced model that remains valid for arbitrarily large times. Numerical solutions of the model are compared to an asymptotic analysis revealing three distinct time scales and chemical diffusion boundary layer that lies completely inside the hydrodynamic layer. Formulated as a Stefan problem, the model generalizes the work of Levich (Levich and Spalding (1962) Physicochemical hydrodynamics, vol. 689, Prentice-Hall Englewood Cliffs, NJ) and will help better understand the natural limitations of the rotating disk reaction vessel when consideration is made for the reacting chemical species.

  2. Electrophilic properties of patulin. Adduct structures and reaction pathways with 4-bromothiophenol and other model nucleophiles.

    Science.gov (United States)

    Fliege, R; Metzler, M

    2000-05-01

    The mycotoxin patulin (PAT) is believed to exert its cytotoxic and chromosome-damaging effects by forming covalent adducts with essential cellular thiols. Since the chemical structures of such adducts are unknown to date, we have studied the reaction of PAT and its O-acetylated derivative with the monofunctional thiol model compound 4-bromothiophenol (BTP), which was chosen due to analytical advantages. By means of analytical and preparative high-performance liquid chromatography, 16 adducts of PAT and 3 adducts of acetyl-PAT were isolated and their chemical structures elucidated by (1)H and (13)C NMR, IR, and UV spectroscopy. Time course studies and analysis of daughter product formation from isolated intermediate adducts led to a detailed scheme for the reaction of PAT with BTP. The structures of adducts of PAT formed with other model nucleophiles, e. g., the aliphatic thiol 2-mercaptoethanol and the aromatic amine 4-bromoaniline, were also elucidated and found to corroborate the reaction scheme. In addition, one further reaction pathway was observed with 2-mercaptoethanol, which appears to be independent from those found for BTP. Our study with model nucleophiles provides insights into the electrophilic reactivity of PAT and proved to be useful for the structure elucidation of PAT adducts with biological nucleophiles of toxicological relevance, as will be reported by Fliege and Metzler [(2000) Chem. Res. Toxicol. 13, 373-381].

  3. Combining 3d Volume and Mesh Models for Representing Complicated Heritage Buildings

    Science.gov (United States)

    Tsai, F.; Chang, H.; Lin, Y.-W.

    2017-08-01

    This study developed a simple but effective strategy to combine 3D volume and mesh models for representing complicated heritage buildings and structures. The idea is to seamlessly integrate 3D parametric or polyhedral models and mesh-based digital surfaces to generate a hybrid 3D model that can take advantages of both modeling methods. The proposed hybrid model generation framework is separated into three phases. Firstly, after acquiring or generating 3D point clouds of the target, these 3D points are partitioned into different groups. Secondly, a parametric or polyhedral model of each group is generated based on plane and surface fitting algorithms to represent the basic structure of that region. A "bare-bones" model of the target can subsequently be constructed by connecting all 3D volume element models. In the third phase, the constructed bare-bones model is used as a mask to remove points enclosed by the bare-bones model from the original point clouds. The remaining points are then connected to form 3D surface mesh patches. The boundary points of each surface patch are identified and these boundary points are projected onto the surfaces of the bare-bones model. Finally, new meshes are created to connect the projected points and original mesh boundaries to integrate the mesh surfaces with the 3D volume model. The proposed method was applied to an open-source point cloud data set and point clouds of a local historical structure. Preliminary results indicated that the reconstructed hybrid models using the proposed method can retain both fundamental 3D volume characteristics and accurate geometric appearance with fine details. The reconstructed hybrid models can also be used to represent targets in different levels of detail according to user and system requirements in different applications.

  4. Volume-Targeted Ventilation in the Neonate: Benchmarking Ventilators on an Active Lung Model.

    Science.gov (United States)

    Krieger, Tobias J; Wald, Martin

    2017-03-01

    Mechanically ventilated neonates have been observed to receive substantially different ventilation after switching ventilator models, despite identical ventilator settings. This study aims at establishing the range of output variability among 10 neonatal ventilators under various breathing conditions. Relative benchmarking test of 10 neonatal ventilators on an active neonatal lung model. Neonatal ICU. Ten current neonatal ventilators. Ventilators were set identically to flow-triggered, synchronized, volume-targeted, pressure-controlled, continuous mandatory ventilation and connected to a neonatal lung model. The latter was configured to simulate three patients (500, 1,500, and 3,500 g) in three breathing modes each (passive breathing, constant active breathing, and variable active breathing). Averaged across all weight conditions, the included ventilators delivered between 86% and 110% of the target tidal volume in the passive mode, between 88% and 126% during constant active breathing, and between 86% and 120% under variable active breathing. The largest relative deviation occurred during the 500 g constant active condition, where the highest output machine produced 147% of the tidal volume of the lowest output machine. All machines deviate significantly in volume output and ventilation regulation. These differences depend on ventilation type, respiratory force, and patient behavior, preventing the creation of a simple conversion table between ventilator models. Universal neonatal tidal volume targets for mechanical ventilation cannot be transferred from one ventilator to another without considering necessary adjustments.

  5. Computational comparison of quantum-mechanical models for multistep direct reactions

    International Nuclear Information System (INIS)

    Koning, A.J.; Akkermans, J.M.

    1993-01-01

    We have carried out a computational comparison of all existing quantum-mechanical models for multistep direct (MSD) reactions. The various MSD models, including the so-called Feshbach-Kerman-Koonin, Tamura-Udagawa-Lenske and Nishioka-Yoshida-Weidenmueller models, have been implemented in a single computer system. All model calculations thus use the same set of parameters and the same numerical techniques; only one adjustable parameter is employed. The computational results have been compared with experimental energy spectra and angular distributions for several nuclear reactions, namely, 90 Zr(p,p') at 80 MeV, 209 Bi(p,p') at 62 MeV, and 93 Nb(n,n') at 25.7 MeV. In addition, the results have been compared with the Kalbach systematics and with semiclassical exciton model calculations. All quantum MSD models provide a good fit to the experimental data. In addition, they reproduce the systematics very well and are clearly better than semiclassical model calculations. We furthermore show that the calculated predictions do not differ very strongly between the various quantum MSD models, leading to the conclusion that the simplest MSD model (the Feshbach-Kerman-Koonin model) is adequate for the analysis of experimental data

  6. cycloaddition reactions

    Indian Academy of Sciences (India)

    Unknown

    Molecular Modeling Group, Organic Chemical Sciences, Indian Institute of Chemical Technology,. Hyderabad ... thus obtained are helpful to model the regioselectivity ... compromise to model Diels–Alder reactions involving ...... acceptance.

  7. Model documentation: Natural gas transmission and distribution model of the National Energy Modeling System. Volume 1

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1995-02-17

    The Natural Gas Transmission and Distribution Model (NGTDM) is the component of the National Energy Modeling System (NEMS) that is used to represent the domestic natural gas transmission and distribution system. NEMS was developed in the Office of integrated Analysis and Forecasting of the Energy information Administration (EIA). NEMS is the third in a series of computer-based, midterm energy modeling systems used since 1974 by the EIA and its predecessor, the Federal Energy Administration, to analyze domestic energy-economy markets and develop projections. The NGTDM is the model within the NEMS that represents the transmission, distribution, and pricing of natural gas. The model also includes representations of the end-use demand for natural gas, the production of domestic natural gas, and the availability of natural gas traded on the international market based on information received from other NEMS models. The NGTDM determines the flow of natural gas in an aggregate, domestic pipeline network, connecting domestic and foreign supply regions with 12 demand regions. The methodology employed allows the analysis of impacts of regional capacity constraints in the interstate natural gas pipeline network and the identification of pipeline capacity expansion requirements. There is an explicit representation of core and noncore markets for natural gas transmission and distribution services, and the key components of pipeline tariffs are represented in a pricing algorithm. Natural gas pricing and flow patterns are derived by obtaining a market equilibrium across the three main elements of the natural gas market: the supply element, the demand element, and the transmission and distribution network that links them. The NGTDM consists of four modules: the Annual Flow Module, the Capacity F-expansion Module, the Pipeline Tariff Module, and the Distributor Tariff Module. A model abstract is provided in Appendix A.

  8. Model documentation: Natural gas transmission and distribution model of the National Energy Modeling System. Volume 1

    International Nuclear Information System (INIS)

    1995-01-01

    The Natural Gas Transmission and Distribution Model (NGTDM) is the component of the National Energy Modeling System (NEMS) that is used to represent the domestic natural gas transmission and distribution system. NEMS was developed in the Office of integrated Analysis and Forecasting of the Energy information Administration (EIA). NEMS is the third in a series of computer-based, midterm energy modeling systems used since 1974 by the EIA and its predecessor, the Federal Energy Administration, to analyze domestic energy-economy markets and develop projections. The NGTDM is the model within the NEMS that represents the transmission, distribution, and pricing of natural gas. The model also includes representations of the end-use demand for natural gas, the production of domestic natural gas, and the availability of natural gas traded on the international market based on information received from other NEMS models. The NGTDM determines the flow of natural gas in an aggregate, domestic pipeline network, connecting domestic and foreign supply regions with 12 demand regions. The methodology employed allows the analysis of impacts of regional capacity constraints in the interstate natural gas pipeline network and the identification of pipeline capacity expansion requirements. There is an explicit representation of core and noncore markets for natural gas transmission and distribution services, and the key components of pipeline tariffs are represented in a pricing algorithm. Natural gas pricing and flow patterns are derived by obtaining a market equilibrium across the three main elements of the natural gas market: the supply element, the demand element, and the transmission and distribution network that links them. The NGTDM consists of four modules: the Annual Flow Module, the Capacity F-expansion Module, the Pipeline Tariff Module, and the Distributor Tariff Module. A model abstract is provided in Appendix A

  9. Investigation of nucleon-induced reactions in the Fermi energy domain within the microscopic DYWAN model

    Energy Technology Data Exchange (ETDEWEB)

    Sebille, F.; Bonilla, C. [SUBATECH, Universite de Nantes, CNRS/IN2P3, 44 - Nantes (France); Blideanu, V.; Lecolley, J.F. [Laboratoire de Physique Corpusculaire, ENSICAEN, Universite de Caen, IN2P3-CNRS, 14 - Caen (France)

    2004-06-01

    A microscopic investigation of nucleon-induced reactions is addressed within the DYWAN model, which is based on the projection methods of out of equilibrium statistical physics and on the mathematical theory of wavelets. Due to a strongly compressed representation of the fermionic wave-functions, the numerical simulations of the nucleon transport in target are therefore able to preserve the quantum nature of the colliding system, as well as a least biased many-body information needed to keep track of the cluster formation. A special attention is devoted to the fingerprints of the phase space topology induced by the fluctuations of the self-consistent mean-field. Comparisons be ween theoretical results and experimental data point out that ETDHF type approaches are well suited to describe reaction mechanisms in the Fermi energy domain. The observed sensitivity to physical effects shows that the nucleon-induced reactions provide a valuable probe of the nuclear interaction in this range of energy. (authors)

  10. Semi empirical model for astrophysical nuclear fusion reactions of 1≤Z≤15

    International Nuclear Information System (INIS)

    Manjunatha, H.C.; Seenappa, L.; Sridhar, K.N.

    2017-01-01

    The fusion reaction is one of the most important reactions in the stellar evolution. Due to the complicated reaction mechanism of fusion, there is great uncertainty in the reaction rate which limits our understanding of various stellar objects. Low z elements are formed through many fusion reactions such as "4He+"1"2C→"1"6O, "1"2C+"1"2C→"2"0Ne+"4He, "1"2C+"1"2C→"2"3Na, "1"2C+"1"2C→"2"3Mg, "1"6O+"1"6O→"2"8Si+"4He, "1"2C+"1H→"1"3N and "1"3C+"4He→"1"6O. A detail study is required on Coulomb and nuclear interaction in formation of low Z elements in stars through fusion reactions. For astrophysics, the important energy range extends from 1 MeV to 3 MeV in the center of mass frame, which is only partially covered by experiments. In the present work, we have studied the basic fusion parameters such as barrier heights (V_B), positions (R_B), curvature of the inverted parabola (ħω_1) for fusion barrier, cross section and compound nucleus formation probability (P_C_N) and fusion process in the low Z element (1≤Z≤15) formation process. For each isotope, we have studied all possible projectile-target combinations. We have also studied the astrophysical S(E) factor for these reactions. Based on this study, we have formulated the semi empirical relations for barrier heights (V_B), positions (R_B), curvature of the inverted parabola and hence for the fusion cross section and astrophysical S(E) factor. The values produced by the present model compared with the experiments and data available in the literature. (author)

  11. Use of mouse thigh as a radiobiological model of radiation-induced skin reactions

    International Nuclear Information System (INIS)

    Smith, A.J.; Hagkyriakou, H.; Martin, R.F.

    2000-01-01

    Full text: The effects of radiation exposure on skin have been widely studied. One of the most useful and relatively easy methods for evaluating radiation-induced skin reactions is the mouse thigh model. This model is non-invasive and has the advantage of not requiring the use of anaesthetic. In the current adaptation of the mouse thigh model, female C3H/HeJ ARC mice (from the Animal Resource Centre, W.A.) were used. The mice were restrained in specially designed jigs where the right leg was held in place by a metal hook. Lead shielding ensured that only the right ventral thigh was exposed to the radiation beam. A 6MeV electron beam from a Varian 2100 Linac (20Gy / minute) was used, thus minimising the time for which the mice were restrained. Eight to twelve days after exposure to the radiation, the first skin reactions can be seen. These are scored according to a scale ranging from 0 (no visible reaction) to 3.5 (breakdown of the entire area with severe exudation). The skin reactions (erythema and moist desquamation) peak approximately 18-22 days after radiation exposure and may remain at peak for only 1-3 days. Therefore, the reactions need to be scored daily and this continues, generally until day 35, or until all moist desquamation has healed. The maximum score in a score versus time profile for each mouse in a group of 5-6 animals are averaged. Radiation-dose response data will be presented. Using the mouse thigh model, hair loss can also be measured (usually on about day 30-35) using a scale from 0-4, where 0 depicts no evident hair loss and 4 represents complete epilation. Leg contraction can also be measured as a late effect by comparison with the length of the unirradiated leg

  12. A reaction-diffusion model of CO2 influx into an oocyte

    Science.gov (United States)

    Somersalo, Erkki; Occhipinti, Rossana; Boron, Walter F.; Calvetti, Daniela

    2012-01-01

    We have developed and implemented a novel mathematical model for simulating transients in surface pH (pHS) and intracellular pH (pHi) caused by the influx of carbon dioxide (CO2) into a Xenopus oocyte. These transients are important tools for studying gas channels. We assume that the oocyte is a sphere surrounded by a thin layer of unstirred fluid, the extracellular unconvected fluid (EUF), which is in turn surrounded by the well-stirred bulk extracellular fluid (BECF) that represents an infinite reservoir for all solutes. Here, we assume that the oocyte plasma membrane is permeable only to CO2. In both the EUF and intracellular space, solute concentrations can change because of diffusion and reactions. The reactions are the slow equilibration of the CO2 hydration-dehydration reactions and competing equilibria among carbonic acid (H2CO3)/bicarbonate ( HCO3-) and a multitude of non-CO2/HCO3- buffers. Mathematically, the model is described by a coupled system of reaction-diffusion equations that—assuming spherical radial symmetry—we solved using the method of lines with appropriate stiff solvers. In agreement with experimental data (Musa-Aziz et al, PNAS 2009, 106:5406–5411), the model predicts that exposing the cell to extracellular 1.5% CO2/10 mM HCO3- (pH 7.50) causes pHi to fall and pHS to rise rapidly to a peak and then decay. Moreover, the model provides insights into the competition between diffusion and reaction processes when we change the width of the EUF, membrane permeability to CO2, native extra-and intracellular carbonic anhydrase-like activities, the non-CO2/HCO3- (intrinsic) intracellular buffering power, or mobility of intrinsic intracellular buffers. PMID:22728674

  13. Buoyancy Effect of Ionic Vacancy on the Change of the Partial Molar Volume in Ferricyanide-Ferrocyanide Redox Reaction under a Vertical Gravity Field

    Directory of Open Access Journals (Sweden)

    Yoshinobu Oshikiri

    2013-01-01

    Full Text Available With a gravity electrode (GE in a vertical gravity field, the buoyancy effect of ionic vacancy on the change of the partial molar volume in the redox reaction between ferricyanide (FERRI and ferrocyanide (FERRO ions was examined. The buoyancy force of ionic vacancy takes a positive or negative value, depending on whether the rate-determining step is the production or extinction of the vacancy. Though the upward convection over an upward electrode in the FERRO ion oxidation suggests the contribution of the positive buoyancy force arising from the vacancy production, the partial molar volume of the vacancy was not measured. On the other hand, for the downward convection under a downward electrode in the FERRI ion reduction, it was not completely but partly measured by the contribution of the negative buoyancy force from the vacancy extinction. Since the lifetime of the vacancy is decreased by the collision between ionic vacancies during the convection, the former result was ascribed to the shortened lifetime due to the increasing collision efficiency in the enhanced upward convection over an upward electrode, whereas the latter was thought to arise from the elongated lifetime due to the decreasing collision efficiency by the stagnation under the downward electrode.

  14. Glass Transition Temperature of Saccharide Aqueous Solutions Estimated with the Free Volume/Percolation Model.

    Science.gov (United States)

    Constantin, Julian Gelman; Schneider, Matthias; Corti, Horacio R

    2016-06-09

    The glass transition temperature of trehalose, sucrose, glucose, and fructose aqueous solutions has been predicted as a function of the water content by using the free volume/percolation model (FVPM). This model only requires the molar volume of water in the liquid and supercooled regimes, the molar volumes of the hypothetical pure liquid sugars at temperatures below their pure glass transition temperatures, and the molar volumes of the mixtures at the glass transition temperature. The model is simplified by assuming that the excess thermal expansion coefficient is negligible for saccharide-water mixtures, and this ideal FVPM becomes identical to the Gordon-Taylor model. It was found that the behavior of the water molar volume in trehalose-water mixtures at low temperatures can be obtained by assuming that the FVPM holds for this mixture. The temperature dependence of the water molar volume in the supercooled region of interest seems to be compatible with the recent hypothesis on the existence of two structure of liquid water, being the high density liquid water the state of water in the sugar solutions. The idealized FVPM describes the measured glass transition temperature of sucrose, glucose, and fructose aqueous solutions, with much better accuracy than both the Gordon-Taylor model based on an empirical kGT constant dependent on the saccharide glass transition temperature and the Couchman-Karasz model using experimental heat capacity changes of the components at the glass transition temperature. Thus, FVPM seems to be an excellent tool to predict the glass transition temperature of other aqueous saccharides and polyols solutions by resorting to volumetric information easily available.

  15. Assessment of volume and leak measurements during CPAP using a neonatal lung model

    International Nuclear Information System (INIS)

    Fischer, H S; Roehr, C C; Proquitté, H; Wauer, R R; Schmalisch, G

    2008-01-01

    Although several commercial devices are available which allow tidal volume and air leak monitoring during continuous positive airway pressure (CPAP) in neonates, little is known about their measurement accuracy and about the influence of air leaks on volume measurement. The aim of this in vitro study was the validation of volume and leak measurement under CPAP using a commercial ventilatory device, taking into consideration the clinical conditions in neonatology. The measurement accuracy of the Leoni ventilator (Heinen and Löwenstein, Germany) was investigated both in a leak-free system and with leaks simulated using calibration syringes (2–10 ml, 20–100 ml) and a mechanical lung model. Open tubes of variable lengths were connected for leak simulation. Leak flow was measured with the flow-through technique. In a leak-free system the mean relative volume error ±SD was 3.5 ± 2.6% (2–10 ml) and 5.9 ± 0.7% (20–60 ml), respectively. The influence of CPAP level, driving flow, respiratory rate and humidification of the breathing gas on the volume error was negligible. However, an increasing F i O 2 caused the measured tidal volume to increase by up to 25% (F i O 2 = 1.0). The relative error ±SD of the leak measurements was −0.2 ± 11.9%. For leaks >19%, measured tidal volume was underestimated by more than 10%. In conclusion, the present in vitro study showed that the Leoni allowed accurate volume monitoring under CPAP conditions similar to neonates. Air leaks of up to 90% of patient flow were reliably detected. For an F i O 2 >0.4 and for leaks >19%, a numerical correction of the displayed volume should be performed

  16. Assessment of volume and leak measurements during CPAP using a neonatal lung model.

    Science.gov (United States)

    Fischer, H S; Roehr, C C; Proquitté, H; Wauer, R R; Schmalisch, G

    2008-01-01

    Although several commercial devices are available which allow tidal volume and air leak monitoring during continuous positive airway pressure (CPAP) in neonates, little is known about their measurement accuracy and about the influence of air leaks on volume measurement. The aim of this in vitro study was the validation of volume and leak measurement under CPAP using a commercial ventilatory device, taking into consideration the clinical conditions in neonatology. The measurement accuracy of the Leoni ventilator (Heinen & Löwenstein, Germany) was investigated both in a leak-free system and with leaks simulated using calibration syringes (2-10 ml, 20-100 ml) and a mechanical lung model. Open tubes of variable lengths were connected for leak simulation. Leak flow was measured with the flow-through technique. In a leak-free system the mean relative volume error +/-SD was 3.5 +/- 2.6% (2-10 ml) and 5.9 +/- 0.7% (20-60 ml), respectively. The influence of CPAP level, driving flow, respiratory rate and humidification of the breathing gas on the volume error was negligible. However, an increasing F(i)O(2) caused the measured tidal volume to increase by up to 25% (F(i)O(2) = 1.0). The relative error +/- SD of the leak measurements was -0.2 +/- 11.9%. For leaks > 19%, measured tidal volume was underestimated by more than 10%. In conclusion, the present in vitro study showed that the Leoni allowed accurate volume monitoring under CPAP conditions similar to neonates. Air leaks of up to 90% of patient flow were reliably detected. For an F(i)O(2) > 0.4 and for leaks > 19%, a numerical correction of the displayed volume should be performed.

  17. Waterhammer modeling for the Ares I Upper Stage Reaction Control System cold flow development test article

    Science.gov (United States)

    Williams, Jonathan Hunter

    The Upper Stage Reaction Control System provides in-flight three-axis attitude control for the Ares I Upper Stage. The system design must accommodate rapid thruster firing to maintain proper launch trajectory and thus allow for the possibility to pulse multiple thrusters simultaneously. Rapid thruster valve closure creates an increase in static pressure, known as waterhammer, which propagates throughout the propellant system at pressures exceeding nominal design values. A series of development tests conducted at Marshall Space Flight Center in 2009 were performed using a water-flow test article to better understand fluid characteristics of the Upper Stage Reaction Control System. A subset of the tests examined the waterhammer pressure and frequency response in the flight-representative system and provided data to anchor numerical models. This thesis presents a comparison of waterhammer test results with numerical model and analytical results. An overview of the flight system, test article, modeling and analysis are also provided.

  18. Nonlinear electromechanical modelling and dynamical behavior analysis of a satellite reaction wheel

    Science.gov (United States)

    Aghalari, Alireza; Shahravi, Morteza

    2017-12-01

    The present research addresses the satellite reaction wheel (RW) nonlinear electromechanical coupling dynamics including dynamic eccentricity of brushless dc (BLDC) motor and gyroscopic effects, as well as dry friction of shaft-bearing joints (relative small slip) and bearing friction. In contrast to other studies, the rotational velocity of the flywheel is considered to be controllable, so it is possible to study the reaction wheel dynamical behavior in acceleration stages. The RW is modeled as a three-phases BLDC motor as well as flywheel with unbalances on a rigid shaft and flexible bearings. Improved Lagrangian dynamics for electromechanical systems is used to obtain the mathematical model of the system. The developed model can properly describe electromechanical nonlinear coupled dynamical behavior of the satellite RW. Numerical simulations show the effectiveness of the presented approach.

  19. Dose-stochastic radiobiological effect relationship in model of two reactions and estimation of radiation risk

    International Nuclear Information System (INIS)

    Komochkov, M.M.

    1997-01-01

    The model of dose-stochastic effect relationship for biological systems capable of self-defence under danger factor effect is developed. A defence system is realized in two forms of organism reaction, which determine innate μ n and adaptive μ a radiosensitivities. The significances of μ n are determined by host (inner) factors; and the significances of μ a , by external factors. The possibilities of adaptive reaction are determined by the coefficient of capabilities of the defence system. The formulas of the dose-effect relationship are the solutions of differential equations of assumed process in the defence system of organism. The model and formulas have been checked both at cell and at human levels. Based on the model and personal monitoring data, the estimation of radiation risk at the Joint Institute for Nuclear Research is done

  20. Analysis of Milk Production Traits in Early Lactation Using a Reaction Norm Model with Unknown Covariates

    DEFF Research Database (Denmark)

    Mahdi Shariati, Mohammad; Su, Guosheng; Madsen, Per

    2007-01-01

    The reaction norm model is becoming a popular approach to study genotype x environment interaction (GxE), especially when there is a continuum of environmental effects. These effects are typically unknown, and an approximation that is used in the literature is to replace them by the phenotypic...... means of each environment. It has been shown that this method results in poor inferences and that a more satisfactory alternative is to infer environmental effects jointly with the other parameters of the model. Such a reaction norm model with unknown covariates and heterogeneous residual variances...... across herds was fitted to milk, protein, and fat yield of first-lactation Danish Holstein cows to investigate the presence of GxE. Data included 188,502 first test-day records from 299 herds and 3,775 herd-years in a time period ranging from 1991 to 2003. Variance components and breeding values were...

  1. A coupled reaction and transport model for assessing the injection, migration and fate of waste fluids

    International Nuclear Information System (INIS)

    Liu, X.; Ortoleva, P.

    1996-01-01

    The use of reaction-transport modeling for reservoir assessment and management in the context of deep well waste injection is evaluated. The study is based on CIRF.A (Chemical Interaction of Rock and Fluid), a fully coupled multiphase flow, contaminant transport, and fluid and mineral reaction model. Although SWIFT (Sandia Waste-Isolation Flow and Transport Model) is often the numerical model of choice, it can not account for chemical reactions involving rock, wastes, and formation fluids and their effects on contaminant transport, rock permeability and porosity, and the integrity of the reservoir and confining units. CIRF.A can simulate all these processes. Two field cases of waste injection were simulated by CIRF.A. Both observation data and simulation results show mineral precipitation in one case and rock dissolution in another case. Precipitation and dissolution change rock porosity and permeability, and hence the pattern of fluid migration. The model is shown to be invaluable in analyzing near borehole and reservoir-scale effects during waste injection and predicting the 10,000 year fate of the waste plume. The benefits of using underpressured compartments as waste repositories were also demonstrated by CIRF.A simulations

  2. Multi-scale modeling of diffusion-controlled reactions in polymers: renormalisation of reactivity parameters.

    Science.gov (United States)

    Everaers, Ralf; Rosa, Angelo

    2012-01-07

    The quantitative description of polymeric systems requires hierarchical modeling schemes, which bridge the gap between the atomic scale, relevant to chemical or biomolecular reactions, and the macromolecular scale, where the longest relaxation modes occur. Here, we use the formalism for diffusion-controlled reactions in polymers developed by Wilemski, Fixman, and Doi to discuss the renormalisation of the reactivity parameters in polymer models with varying spatial resolution. In particular, we show that the adjustments are independent of chain length. As a consequence, it is possible to match reactions times between descriptions with different resolution for relatively short reference chains and to use the coarse-grained model to make quantitative predictions for longer chains. We illustrate our results by a detailed discussion of the classical problem of chain cyclization in the Rouse model, which offers the simplest example of a multi-scale descriptions, if we consider differently discretized Rouse models for the same physical system. Moreover, we are able to explore different combinations of compact and non-compact diffusion in the local and large-scale dynamics by varying the embedding dimension.

  3. Precise determination of universal finite volume observables in the Gross-Neveu model

    Energy Technology Data Exchange (ETDEWEB)

    Korzec, T.

    2007-01-26

    The Gross-Neveu model is a quantum field theory in two space time dimensions that shares many features with quantum chromo dynamics. In this thesis the continuum model and its discretized versions are reviewed and a finite volume renormalization scheme is introduced and tested. Calculations in the limit of infinitely many fermion flavors as well as perturbative computations are carried out. In extensive Monte-Carlo simulations of the one flavor and the four flavor lattice models with Wilson fermions a set of universal finite volume observables is calculated to a high precision. In the one flavor model which is equivalent to the massless Thirring model the continuum extrapolated Monte-Carlo results are confronted with an exact solution of the model. (orig.)

  4. Precise determination of universal finite volume observables in the Gross-Neveu model

    International Nuclear Information System (INIS)

    Korzec, T.

    2007-01-01

    The Gross-Neveu model is a quantum field theory in two space time dimensions that shares many features with quantum chromo dynamics. In this thesis the continuum model and its discretized versions are reviewed and a finite volume renormalization scheme is introduced and tested. Calculations in the limit of infinitely many fermion flavors as well as perturbative computations are carried out. In extensive Monte-Carlo simulations of the one flavor and the four flavor lattice models with Wilson fermions a set of universal finite volume observables is calculated to a high precision. In the one flavor model which is equivalent to the massless Thirring model the continuum extrapolated Monte-Carlo results are confronted with an exact solution of the model. (orig.)

  5. Extended Analytic Linear Model of Hydraulic Cylinder With Respect Different Piston Areas and Volumes

    Directory of Open Access Journals (Sweden)

    Petr KOŇAŘÍK

    2009-06-01

    Full Text Available Standard analytic linear model of hydraulic cylinder usually comes from assumptions of identical action piston areas on both sides of hydraulic cylinder (double piston rod and suitable operation point, which is usually chosen in the middle of piston. By reason of that volumes inside of cylinder are than same. Moreover for control of that arrangement of hydraulic cylinder, usually controlled by 4/3 servovalve, the same mount of flows comes in and comes out to each of chambers of hydraulic cylinder. Presented paper deal with development of extended form of analytic linear model of single piston rod hydraulic cylinder which respects different action piston areas and volumes inside of chambers of hydraulic cylinder and also two different input flows of hydraulic cylinder. In extended model are also considered possibilities of different dead volumes in hoses and intake parts of hydraulic cylinder. Dead volume has impact on damping of hydraulic cylinder. Because the system of hydraulic cylinder is generally presented as a integrative system with inertia of second order: eq , we can than obtain time constants and damping of hydraulic cylinder for each of analytic form model. The model has arisen for needs of model fractionation on two parts. Part of behaviour of chamber A and part of behaviour of chamber B of cylinder. It was created for the reason of analysis and synthesis of control parameters of regulation circuit of multivalve control concept of hydraulic drive with separately controlled chamber A and B which could be then used for.

  6. Absorption and scattering coefficient dependence of laser-Doppler flowmetry models for large tissue volumes

    International Nuclear Information System (INIS)

    Binzoni, T; Leung, T S; Ruefenacht, D; Delpy, D T

    2006-01-01

    Based on quasi-elastic scattering theory (and random walk on a lattice approach), a model of laser-Doppler flowmetry (LDF) has been derived which can be applied to measurements in large tissue volumes (e.g. when the interoptode distance is >30 mm). The model holds for a semi-infinite medium and takes into account the transport-corrected scattering coefficient and the absorption coefficient of the tissue, and the scattering coefficient of the red blood cells. The model holds for anisotropic scattering and for multiple scattering of the photons by the moving scatterers of finite size. In particular, it has also been possible to take into account the simultaneous presence of both Brownian and pure translational movements. An analytical and simplified version of the model has also been derived and its validity investigated, for the case of measurements in human skeletal muscle tissue. It is shown that at large optode spacing it is possible to use the simplified model, taking into account only a 'mean' light pathlength, to predict the blood flow related parameters. It is also demonstrated that the 'classical' blood volume parameter, derived from LDF instruments, may not represent the actual blood volume variations when the investigated tissue volume is large. The simplified model does not need knowledge of the tissue optical parameters and thus should allow the development of very simple and cost-effective LDF hardware

  7. Kinetics modeling and reaction mechanism of ferrate(VI) oxidation of benzotriazoles.

    Science.gov (United States)

    Yang, Bin; Ying, Guang-Guo; Zhang, Li-Juan; Zhou, Li-Jun; Liu, Shan; Fang, Yi-Xiang

    2011-03-01

    Benzotriazoles (BTs) are high production volume chemicals with broad application in various industrial processes and in households, and have been found to be omnipresent in aquatic environments. We investigated oxidation of five benzotriazoles (BT: 1H-benzotriazole; 5MBT: 5-methyl-1H-benzotriazole; DMBT: 5,6-dimethyl-1H-benzotriazole hydrate; 5CBT: 5-chloro-1H-benzotriazole; HBT: 1-hydroxybenzotriazole) by aqueous ferrate (Fe(VI)) to determine reaction kinetics as a function of pH (6.0-10.0), and interpreted the reaction mechanism of Fe(VI) with BTs by using a linear free-energy relationship. The pK(a) values of BT and DMBT were also determined using UV-Visible spectroscopic method in order to calculate the species-specific rate constants, and they were 8.37 ± 0.0 and 8.98 ± 0.08 respectively. Each of BTs reacted moderately with Fe(VI) with the k(app) ranged from 7.2 to 103.8 M(-1)s(-1) at pH 7.0 and 24 ± 1 °C. When the molar ratio of Fe(VI) and BTs increased up to 30:1, the removal rate of BTs reached about >95% in buffered milli-Q water or secondary wastewater effluent. The electrophilic oxidation mechanism of the above reaction was illustrated by using a linear free-energy relationship between pH-dependence of species-specific rate constants and substituent effects (σ(p)). Fe(VI) reacts initially with BTs by electrophilic attack at the 1,2,3-triazole moiety of BT, 5MBT, DMBT and 5CBT, and at the N-OH bond of HBT. Moreover, for BT, 5MBT, DMBT and 5CBT, the reactions with the species HFeO(4)(-) predominantly controled the reaction rates. For HBT, the species H(2)FeO(4) with dissociated HBT played a major role in the reaction. The results showed that Fe(VI) has the ability to degrade benzotriazoles in water. Copyright © 2011 Elsevier Ltd. All rights reserved.

  8. A more robust model of the biodiesel reaction, allowing identification of process conditions for significantly enhanced rate and water tolerance.

    Science.gov (United States)

    Eze, Valentine C; Phan, Anh N; Harvey, Adam P

    2014-03-01

    A more robust kinetic model of base-catalysed transesterification than the conventional reaction scheme has been developed. All the relevant reactions in the base-catalysed transesterification of rapeseed oil (RSO) to fatty acid methyl ester (FAME) were investigated experimentally, and validated numerically in a model implemented using MATLAB. It was found that including the saponification of RSO and FAME side reactions and hydroxide-methoxide equilibrium data explained various effects that are not captured by simpler conventional models. Both the experiment and modelling showed that the "biodiesel reaction" can reach the desired level of conversion (>95%) in less than 2min. Given the right set of conditions, the transesterification can reach over 95% conversion, before the saponification losses become significant. This means that the reaction must be performed in a reactor exhibiting good mixing and good control of residence time, and the reaction mixture must be quenched rapidly as it leaves the reactor. Copyright © 2014 Elsevier Ltd. All rights reserved.

  9. Position-specific isotope modeling of organic micropollutants transformation through different reaction pathways

    International Nuclear Information System (INIS)

    Jin, Biao; Rolle, Massimo

    2016-01-01

    The degradation of organic micropollutants occurs via different reaction pathways. Compound specific isotope analysis is a valuable tool to identify such degradation pathways in different environmental systems. We propose a mechanism-based modeling approach that provides a quantitative framework to simultaneously evaluate concentration as well as bulk and position-specific multi-element isotope evolution during the transformation of organic micropollutants. The model explicitly simulates position-specific isotopologues for those atoms that experience isotope effects and, thereby, provides a mechanistic description of isotope fractionation occurring at different molecular positions. To demonstrate specific features of the modeling approach, we simulated the degradation of three selected organic micropollutants: dichlorobenzamide (BAM), isoproturon (IPU) and diclofenac (DCF). The model accurately reproduces the multi-element isotope data observed in previous experimental studies. Furthermore, it precisely captures the dual element isotope trends characteristic of different reaction pathways as well as their range of variation consistent with observed bulk isotope fractionation. It was also possible to directly validate the model capability to predict the evolution of position-specific isotope ratios with available experimental data. Therefore, the approach is useful both for a mechanism-based evaluation of experimental results and as a tool to explore transformation pathways in scenarios for which position-specific isotope data are not yet available. - Highlights: • Mechanism-based, position-specific isotope modeling of micropollutants degradation. • Simultaneous description of concentration and primary and secondary isotope effects. • Key features of the model are demonstrated with three illustrative examples. • Model as a tool to explore reaction mechanisms and to design experiments. - We propose a modeling approach incorporating mechanistic information and

  10. The environmental zero-point problem in evolutionary reaction norm modeling.

    Science.gov (United States)

    Ergon, Rolf

    2018-04-01

    There is a potential problem in present quantitative genetics evolutionary modeling based on reaction norms. Such models are state-space models, where the multivariate breeder's equation in some form is used as the state equation that propagates the population state forward in time. These models use the implicit assumption of a constant reference environment, in many cases set to zero. This zero-point is often the environment a population is adapted to, that is, where the expected geometric mean fitness is maximized. Such environmental reference values follow from the state of the population system, and they are thus population properties. The environment the population is adapted to, is, in other words, an internal population property, independent of the external environment. It is only when the external environment coincides with the internal reference environment, or vice versa, that the population is adapted to the current environment. This is formally a result of state-space modeling theory, which is an important theoretical basis for evolutionary modeling. The potential zero-point problem is present in all types of reaction norm models, parametrized as well as function-valued, and the problem does not disappear when the reference environment is set to zero. As the environmental reference values are population characteristics, they ought to be modeled as such. Whether such characteristics are evolvable is an open question, but considering the complexity of evolutionary processes, such evolvability cannot be excluded without good arguments. As a straightforward solution, I propose to model the reference values as evolvable mean traits in their own right, in addition to other reaction norm traits. However, solutions based on an evolvable G matrix are also possible.

  11. Dynamically adjustable foot-ground contact model to estimate ground reaction force during walking and running.

    Science.gov (United States)

    Jung, Yihwan; Jung, Moonki; Ryu, Jiseon; Yoon, Sukhoon; Park, Sang-Kyoon; Koo, Seungbum

    2016-03-01

    Human dynamic models have been used to estimate joint kinetics during various activities. Kinetics estimation is in demand in sports and clinical applications where data on external forces, such as the ground reaction force (GRF), are not available. The purpose of this study was to estimate the GRF during gait by utilizing distance- and velocity-dependent force models between the foot and ground in an inverse-dynamics-based optimization. Ten males were tested as they walked at four different speeds on a force plate-embedded treadmill system. The full-GRF model whose foot-ground reaction elements were dynamically adjusted according to vertical displacement and anterior-posterior speed between the foot and ground was implemented in a full-body skeletal model. The model estimated the vertical and shear forces of the GRF from body kinematics. The shear-GRF model with dynamically adjustable shear reaction elements according to the input vertical force was also implemented in the foot of a full-body skeletal model. Shear forces of the GRF were estimated from body kinematics, vertical GRF, and center of pressure. The estimated full GRF had the lowest root mean square (RMS) errors at the slow walking speed (1.0m/s) with 4.2, 1.3, and 5.7% BW for anterior-posterior, medial-lateral, and vertical forces, respectively. The estimated shear forces were not significantly different between the full-GRF and shear-GRF models, but the RMS errors of the estimated knee joint kinetics were significantly lower for the shear-GRF model. Providing COP and vertical GRF with sensors, such as an insole-type pressure mat, can help estimate shear forces of the GRF and increase accuracy for estimation of joint kinetics. Copyright © 2016 Elsevier B.V. All rights reserved.

  12. Fast fission phenomenon, deep inelastic reactions and compound nucleus formation described within a dynamical macroscopic model

    International Nuclear Information System (INIS)

    Gregoire, C.; Ngo, C.; Remaud, B.

    1982-01-01

    We present a dynamical model to describe dissipative heavy ion reactions. It treats explicitly the relative motion of the two ions, the mass asymmetry of the system and the projection of the isospin of each ion. The deformations, which are induced during the collision, are simulated with a time-dependent interaction potential. This is done by a time-dependent transition between a sudden interaction potential in the entrance channel and an adiabatic potential in the exit channel. The model allows us to compute the compound-nucleus cross section and multidifferential cross-sections for deep inelastic reactions. In addition, for some systems, and under certain conditions which are discussed in detail, a new dissipative heavy ion collision appears: fast-fission phenomenon which has intermediate properties between deep inelastic and compound nucleus reactions. The calculated properties concerning fast fission are compared with experimental results and reproduce some of those which could not be understood as belonging to deep inelastic or compound-nucleus reactions. (orig.)

  13. Resonances and fusion in heavy ion reactions: new models and developments

    International Nuclear Information System (INIS)

    Cindro, N.

    1982-01-01

    Several aspects of the problem of the resonant behaviour of heavy-ion induced reactions are discussed. First, the problem is set in its relation to fundamental nuclear physics and our understanding of nuclear structure. It is suggested that, if the resonant behaviour of heavy-ion reactions is indeed due to the presence of particular configurations in the composite systems, these configurations must have a very specific nature which prevents their mixing with the adjacent states or else other conditons (e.g. low level density) should be met. Further on, the problem of resonant behaviour observed in back-angle elastic scattering and in forward-angle reaction data is discussed. Collisions between heavy ions leading to the composite systems 36 Ar and 40 Ca are used to discuss the apparent lack of correlation between these two sets of data. A way to understand it, based on the fragmentation of broad resonances, is suggested. In the third part the relation between structure in the fusion cross section excitation functions and that in reaction channel cross sections is discussed. Finally, in the fourth part, the orbiting-cluster model of heavy-ion resonances is briefly described and its predictions discussed. Based on this model a list is given of colliding heavy-ion systems where resonances are expected. (author)

  14. Experimental tests of recent nuclear models with the (n,γ) reaction

    International Nuclear Information System (INIS)

    Casten, R.F.

    1978-01-01

    The nonselectivity of the (n,γ) reaction provides a powerful tool for the study of those nuclear models of broad applicability whose characteristic excitations span a wide range of degrees of freedom. Several recent examples of this are discussed with particular emphasis on the recent discovery of the 0(6) limit of the interacting boson model and of a new interpretation of the Pt--0s transition region which consequently emerges. Other topics considered include recent extensions of the Nilsson model to new regions of nucleus, excitation energy and complexity of states. 43 references

  15. Performance Prediction Modelling for Flexible Pavement on Low Volume Roads Using Multiple Linear Regression Analysis

    Directory of Open Access Journals (Sweden)

    C. Makendran

    2015-01-01

    Full Text Available Prediction models for low volume village roads in India are developed to evaluate the progression of different types of distress such as roughness, cracking, and potholes. Even though the Government of India is investing huge quantum of money on road construction every year, poor control over the quality of road construction and its subsequent maintenance is leading to the faster road deterioration. In this regard, it is essential that scientific maintenance procedures are to be evolved on the basis of performance of low volume flexible pavements. Considering the above, an attempt has been made in this research endeavor to develop prediction models to understand the progression of roughness, cracking, and potholes in flexible pavements exposed to least or nil routine maintenance. Distress data were collected from the low volume rural roads covering about 173 stretches spread across Tamil Nadu state in India. Based on the above collected data, distress prediction models have been developed using multiple linear regression analysis. Further, the models have been validated using independent field data. It can be concluded that the models developed in this study can serve as useful tools for the practicing engineers maintaining flexible pavements on low volume roads.

  16. Whole object surface area and volume of partial-view 3D models

    International Nuclear Information System (INIS)

    Mulukutla, Gopal K; Proussevitch, Alexander A; Genareau, Kimberly D; Durant, Adam J

    2017-01-01

    Micro-scale 3D models, important components of many studies in science and engineering, are often used to determine morphological characteristics such as shape, surface area and volume. The application of techniques such as stereoscopic scanning electron microscopy on whole objects often results in ‘partial-view’ models with a portion of object not within the field of view thus not captured in the 3D model. The nature and extent of the surface not captured is dependent on the complex interaction of imaging system attributes (e.g. working distance, viewing angle) with object size, shape and morphology. As a result, any simplistic assumptions in estimating whole object surface area or volume can lead to significant errors. In this study, we report on a novel technique to estimate the physical fraction of an object captured in a partial-view 3D model of an otherwise whole object. This allows a more accurate estimate of surface area and volume. Using 3D models, we demonstrate the robustness of this method and the accuracy of surface area and volume estimates relative to true values. (paper)

  17. Mathematical Modeling and Dynamic Simulation of Metabolic Reaction Systems Using Metabolome Time Series Data

    Directory of Open Access Journals (Sweden)

    Kansuporn eSriyudthsak

    2016-05-01

    Full Text Available The high-throughput acquisition of metabolome data is greatly anticipated for the complete understanding of cellular metabolism in living organisms. A variety of analytical technologies have been developed to acquire large-scale metabolic profiles under different biological or environmental conditions. Time series data are useful for predicting the most likely metabolic pathways because they provide important information regarding the accumulation of metabolites, which implies causal relationships in the metabolic reaction network. Considerable effort has been undertaken to utilize these data for constructing a mathematical model merging system properties and quantitatively characterizing a whole metabolic system in toto. However, there are technical difficulties between benchmarking the provision and utilization of data. Although hundreds of metabolites can be measured, which provide information on the metabolic reaction system, simultaneous measurement of thousands of metabolites is still challenging. In addition, it is nontrivial to logically predict the dynamic behaviors of unmeasurable metabolite concentrations without sufficient information on the metabolic reaction network. Yet, consolidating the advantages of advancements in both metabolomics and mathematical modeling remain to be accomplished. This review outlines the conceptual basis of and recent advances in technologies in both the research fields. It also highlights the potential for constructing a large-scale mathematical model by estimating model parameters from time series metabolome data in order to comprehensively understand metabolism at the systems level.

  18. The effect of learning models and emotional intelligence toward students learning outcomes on reaction rate

    Science.gov (United States)

    Sutiani, Ani; Silitonga, Mei Y.

    2017-08-01

    This research focused on the effect of learning models and emotional intelligence in students' chemistry learning outcomes on reaction rate teaching topic. In order to achieve the objectives of the research, with 2x2 factorial research design was used. There were two factors tested, namely: the learning models (factor A), and emotional intelligence (factor B) factors. Then, two learning models were used; problem-based learning/PBL (A1), and project-based learning/PjBL (A2). While, the emotional intelligence was divided into higher and lower types. The number of population was six classes containing 243 grade X students of SMAN 10 Medan, Indonesia. There were 15 students of each class were chosen as the sample of the research by applying purposive sampling technique. The data were analyzed by applying two-ways analysis of variance (2X2) at the level of significant α = 0.05. Based on hypothesis testing, there was the interaction between learning models and emotional intelligence in students' chemistry learning outcomes. Then, the finding of the research showed that students' learning outcomes in reaction rate taught by using PBL with higher emotional intelligence is higher than those who were taught by using PjBL. There was no significant effect between students with lower emotional intelligence taught by using both PBL and PjBL in reaction rate topic. Based on the finding, the students with lower emotional intelligence were quite hard to get in touch with other students in group discussion.

  19. Recent developments of the quantum chemical cluster approach for modeling enzyme reactions.

    Science.gov (United States)

    Siegbahn, Per E M; Himo, Fahmi

    2009-06-01

    The quantum chemical cluster approach for modeling enzyme reactions is reviewed. Recent applications have used cluster models much larger than before which have given new modeling insights. One important and rather surprising feature is the fast convergence with cluster size of the energetics of the reactions. Even for reactions with significant charge separation it has in some cases been possible to obtain full convergence in the sense that dielectric cavity effects from outside the cluster do not contribute to any significant extent. Direct comparisons between quantum mechanics (QM)-only and QM/molecular mechanics (MM) calculations for quite large clusters in a case where the results differ significantly have shown that care has to be taken when using the QM/MM approach where there is strong charge polarization. Insights from the methods used, generally hybrid density functional methods, have also led to possibilities to give reasonable error limits for the results. Examples are finally given from the most extensive study using the cluster model, the one of oxygen formation at the oxygen-evolving complex in photosystem II.

  20. Mathematical Modeling and Dynamic Simulation of Metabolic Reaction Systems Using Metabolome Time Series Data.

    Science.gov (United States)

    Sriyudthsak, Kansuporn; Shiraishi, Fumihide; Hirai, Masami Yokota

    2016-01-01

    The high-throughput acquisition of metabolome data is greatly anticipated for the complete understanding of cellular metabolism in living organisms. A variety of analytical technologies have been developed to acquire large-scale metabolic profiles under different biological or environmental conditions. Time series data are useful for predicting the most likely metabolic pathways because they provide important information regarding the accumulation of metabolites, which implies causal relationships in the metabolic reaction network. Considerable effort has been undertaken to utilize these data for constructing a mathematical model merging system properties and quantitatively characterizing a whole metabolic system in toto. However, there are technical difficulties between benchmarking the provision and utilization of data. Although, hundreds of metabolites can be measured, which provide information on the metabolic reaction system, simultaneous measurement of thousands of metabolites is still challenging. In addition, it is nontrivial to logically predict the dynamic behaviors of unmeasurable metabolite concentrations without sufficient information on the metabolic reaction network. Yet, consolidating the advantages of advancements in both metabolomics and mathematical modeling remain to be accomplished. This review outlines the conceptual basis of and recent advances in technologies in both the research fields. It also highlights the potential for constructing a large-scale mathematical model by estimating model parameters from time series metabolome data in order to comprehensively understand metabolism at the systems level.

  1. Free volume model: High-temperature deformation of a Zr-based bulk metallic glass

    International Nuclear Information System (INIS)

    Bletry, M.; Guyot, P.; Blandin, J.J.; Soubeyroux, J.L.

    2006-01-01

    The homogeneous deformation of a zirconium-based bulk metallic glass is investigated in the glass transition region. Compression tests at different temperatures and strain rates have been conducted. The mechanical behavior is analyzed in the framework of the free volume model, taking into account the dependence of the flow defect concentration on deformation. The activation volume is evaluated and allows one to gather the viscosity data (for the different strain rates and temperatures) on a unique master curve. It is also shown that, due to the relation between flow defect concentration and free volume, it is not possible to deduce the equilibrium flow defect concentration directly from mechanical measurements. However, if this parameter is arbitrarily chosen, mechanical measurements give access to the other parameters of the model, these parameters for the alloy under investigation being of the same order of magnitude as those for other metallic glasses

  2. Continuous modelling study of numerical volumes - Applications to the visualization of anatomical structures

    International Nuclear Information System (INIS)

    Goret, C.

    1990-12-01

    Several technics of imaging (IRM, image scanners, tomoscintigraphy, echography) give numerical informations presented by means of a stack of parallel cross-sectional images. Since many years, 3-D mathematical tools have been developed and allow the 3 D images synthesis of surfaces. In first part, we give the technics of numerical volume exploitation and their medical applications to diagnosis and therapy. The second part is about a continuous modelling of the volume with a tensor product of cubic splines. We study the characteristics of this representation and its clinical validation. Finally, we treat of the problem of surface visualization of objects contained in the volume. The results show the interest of this model and allow to propose specifications for 3-D workstation realization [fr

  3. Models for high cell density bioreactors must consider biomass volume fraction: Cell recycle example.

    Science.gov (United States)

    Monbouquette, H G

    1987-06-01

    Intrinsic models, which take into account biomass volume fraction, must be formulated for adequate simulation of high-biomass-density fermentations with cell recycle. Through comparison of corresponding intrinsic and non-intrinsic models in dimensionless form, constraints for non-intrinsic model usage in terms of biokinetic and fermenter operating parameters can be identified a priori. Analysis of a simple product-inhibition model indicates that the non-intrinsic approach is suitable only when the attainable biomass volume fraction in the fermentation broth is less than about 0.10. Inappropriate application of a non-intrinsic model can lead to gross errors in calculated substrate and product concentrations, substrate conversion, and volumetric productivity.

  4. Models for high cell density bioreactors must consider biomass volume fraction: cell recycle example

    Energy Technology Data Exchange (ETDEWEB)

    Monbouquette, H.G.

    1987-06-01

    Intrinsic models, which take into account biomass volume fraction, must be formulated for adequate simulation of high-biomass-density fermentations with cell recycle. Through comparison of corresponding intrinsic and non-intrinsic models in dimensionless form, constraints for non-intrinsic model usage in terms of biokinetic and fermenter operating parameters can be identified a priori. Analysis of a simple product-inhibition model indicates that the non-intrinsic approach is suitable only when the attainable biomass volume fraction in the fermentation broth is less than about 0.10. Inappropriate application of a non-intrinsic model can lead to gross errors in calculated substrate and product concentrations, substrate conversion, and volumetric productivity. (Refs. 14).

  5. Glass Property Data and Models for Estimating High-Level Waste Glass Volume

    Energy Technology Data Exchange (ETDEWEB)

    Vienna, John D.; Fluegel, Alexander; Kim, Dong-Sang; Hrma, Pavel R.

    2009-10-05

    This report describes recent efforts to develop glass property models that can be used to help estimate the volume of high-level waste (HLW) glass that will result from vitrification of Hanford tank waste. The compositions of acceptable and processable HLW glasses need to be optimized to minimize the waste-form volume and, hence, to save cost. A database of properties and associated compositions for simulated waste glasses was collected for developing property-composition models. This database, although not comprehensive, represents a large fraction of data on waste-glass compositions and properties that were available at the time of this report. Glass property-composition models were fit to subsets of the database for several key glass properties. These models apply to a significantly broader composition space than those previously publised. These models should be considered for interim use in calculating properties of Hanford waste glasses.

  6. ATHENA code manual. Volume 1. Code structure, system models, and solution methods

    International Nuclear Information System (INIS)

    Carlson, K.E.; Roth, P.A.; Ransom, V.H.

    1986-09-01

    The ATHENA (Advanced Thermal Hydraulic Energy Network Analyzer) code has been developed to perform transient simulation of the thermal hydraulic systems which may be found in fusion reactors, space reactors, and other advanced systems. A generic modeling approach is utilized which permits as much of a particular system to be modeled as necessary. Control system and secondary system components are included to permit modeling of a complete facility. Several working fluids are available to be used in one or more interacting loops. Different loops may have different fluids with thermal connections between loops. The modeling theory and associated numerical schemes are documented in Volume I in order to acquaint the user with the modeling base and thus aid effective use of the code. The second volume contains detailed instructions for input data preparation

  7. Glass Property Data and Models for Estimating High-Level Waste Glass Volume

    International Nuclear Information System (INIS)

    Vienna, John D.; Fluegel, Alexander; Kim, Dong-Sang; Hrma, Pavel R.

    2009-01-01

    This report describes recent efforts to develop glass property models that can be used to help estimate the volume of high-level waste (HLW) glass that will result from vitrification of Hanford tank waste. The compositions of acceptable and processable HLW glasses need to be optimized to minimize the waste-form volume and, hence, to save cost. A database of properties and associated compositions for simulated waste glasses was collected for developing property-composition models. This database, although not comprehensive, represents a large fraction of data on waste-glass compositions and properties that were available at the time of this report. Glass property-composition models were fit to subsets of the database for several key glass properties. These models apply to a significantly broader composition space than those previously publised. These models should be considered for interim use in calculating properties of Hanford waste glasses.

  8. New paradigm for simplified combustion modeling of energetic solids: Branched chain gas reaction

    Energy Technology Data Exchange (ETDEWEB)

    Brewster, M.Q.; Ward, M.J. [Univ. of Illinois, Urbana, IL (United States); Son, S.F. [Los Alamos National Lab., NM (United States)

    1997-09-01

    Two combustion models with simple but rational chemistry are compared: the classical high gas activation energy (E{sub g}/RT {much_gt} 1) Denison-Baum-Williams (DBW) model, and a new low gas activation energy (E{sub g}/RT {much_lt} 1) model recently proposed by Ward, Son, and Brewster (WSB). Both models make the same simplifying assumptions of constant properties, Lewis number unity, single-step, second order gas phase reaction, and single-step, zero order, high activation energy condensed phase decomposition. The only difference is in the gas reaction activation energy E{sub g} which is asymptotically large for DBW and vanishingly small for WSB. For realistic parameters the DBW model predicts a nearly constant temperature sensitivity {sigma}{sub p} and a pressure exponent n approaching 1. The WSB model predicts generally observed values of n = 0.7 to 0.9 and {sigma}{sub p}(T{sub o},P) with the generally observed variations with temperature (increasing) and pressure (decreasing). The WSB temperature profile also matches measured profiles better. Comparisons with experimental data are made using HMX as an illustrative example (for which WSB predictions for {sigma}{sub p}(T{sub o},P) are currently more accurate than even complex chemistry models). WSB has also shown good agreement with NC/NG double base propellant and HNF, suggesting that at the simplest level of combustion modeling, a vanishingly small gas activation energy is more realistic than an asymptotically large one. The authors conclude from this that the important (regression rate determining) gas reaction zone near the surface has more the character of chain branching than thermal decomposition.

  9. MELSAR: a mesoscale air quality model for complex terrain. Volume 2. Appendices

    Energy Technology Data Exchange (ETDEWEB)

    Allwine, K.J.; Whiteman, C.D.

    1985-04-01

    This final report is submitted as part of the Green River Ambient Model Assessment (GRAMA) project conducted at the US Department of Energy's Pacific Northwest Laboratory for the US Environmental Protection Agency. The GRAMA Program has, as its ultimate goal, the development of validated air quality models that can be applied to the complex terrain of the Green River Formation of western Colorado, eastern Utah and southern Wyoming. The Green River Formation is a geologic formation containing large reserves of oil shale, coal, and other natural resources. Development of these resources may lead to a degradation of the air quality of the region. Air quality models are needed immediately for planning and regulatory purposes to assess the magnitude of these regional impacts. This report documents one of the models being developed for this purpose within GRAMA - specifically a model to predict short averaging time (less than or equal to 24 h) pollutant concentrations resulting from the mesoscale transport of pollutant releases from multiple sources. MELSAR has not undergone any rigorous operational testing, sensitivity analyses, or validation studies. Testing and evaluation of the model are needed to gain a measure of confidence in the model's performance. This report consists of two volumes. This volume contains the Appendices, which include listings of the FORTRAN code and Volume 1 contains the model overview, technical description, and user's guide. 13 figs., 10 tabs.

  10. Mass transfer model for two-layer TBP oxidation reactions: Revision 1

    International Nuclear Information System (INIS)

    Laurinat, J.E.

    1994-01-01

    To prove that two-layer, TBP-nitric acid mixtures can be safely stored in the Canyon evaporators, it must be demonstrated that a runaway reaction between TBP and nitric acid will not occur. Previous bench-scale experiments showed that, at typical evaporator temperatures, this reaction is endothermic and therefore cannot run away, due to the loss of heat from evaporation of water in the organic layer. However, the reaction would be exothermic and could run away if the small amount of water in the organic layer evaporates before the nitric acid in this layer is consumed by the reaction. Provided that there is enough water in the aqueous layer, this would occur if the organic layer is sufficiently thick so that the rate of loss of water by evaporation exceeds the rate of replenishment due to mixing with the aqueous layer. Bubbles containing reaction products enhance the rate of transfer of water from the aqueous layer to the organic layer. These bubbles are generated by the oxidation of TBP and its reaction products in the organic layer and by the oxidation of butanol in the aqueous layer. Butanol is formed by the hydrolysis of TBP in the organic layer. For aqueous-layer bubbling to occur, butanol must transfer into the aqueous layer. Consequently, the rate of oxidation and bubble generation in the aqueous layer strongly depends on the rate of transfer of butanol from the organic to the aqueous layer. This report presents measurements of mass transfer rates for the mixing of water and butanol in two-layer, TBP-aqueous mixtures, where the top layer is primarily TBP and the bottom layer is comprised of water or aqueous salt solution. Mass transfer coefficients are derived for use in the modeling of two-layer TBP-nitric acid oxidation experiments

  11. Scaling analysis in modeling transport and reaction processes a systematic approach to model building and the art of approximation

    CERN Document Server

    Krantz, William B

    2007-01-01

    This book is unique as the first effort to expound on the subject of systematic scaling analysis. Not written for a specific discipline, the book targets any reader interested in transport phenomena and reaction processes. The book is logically divided into chapters on the use of systematic scaling analysis in fluid dynamics, heat transfer, mass transfer, and reaction processes. An integrating chapter is included that considers more complex problems involving combined transport phenomena. Each chapter includes several problems that are explained in considerable detail. These are followed by several worked examples for which the general outline for the scaling is given. Each chapter also includes many practice problems. This book is based on recognizing the value of systematic scaling analysis as a pedagogical method for teaching transport and reaction processes and as a research tool for developing and solving models and in designing experiments. Thus, the book can serve as both a textbook and a reference boo...

  12. METHODOLOGY OF THE DRUGS MARKET VOLUME MODELING ON THE EXAMPLE OF HEMOPHILIA A

    Directory of Open Access Journals (Sweden)

    N. B. Molchanova

    2015-01-01

    Full Text Available Hemophilia A is a serious genetic disease, which may lead to disability of a patient even in early ages without a required therapy. The only one therapeutic approach is a replacement therapy with drugs of bloodcoagulation factor VIII (FVIII. The modeling of coagulation drugs market volume will allow evaluation of the level of patients’ provision with a necessary therapy. Modeling of a “perfect” market of drugs and its comparison with the real one was the purpose of the study. During the modeling of market volume we have used the data about the number of hamophilia A patients on the basis of the federal registry, Russian and international morbidity indices, and the data of a real practice about average consumption of drugs of bloodcoagulation factors and data about the drugs prescription according to the standards and protocols of assistance rendering. According to the standards of care delivery, average annual volume of FVIII drugs consumption amounted to 406 325 244 IU for children and 964 578 678 IU for adults, i.e. an average volume of a “perfect” market is equal to 1 370 903 922 IU for all patients. The market volume is 1.8 times bigger than a real volume of FVIII drugs which, according to the data of IMS marketing agency, amounted to 765 000 000 IU in 2013. The modeling conducted has shown that despite a relatively high patients’ coverage there is a potential for almost double growth.

  13. Contribution to the modelling of gas-solid reactions and reactors; Contribution a la modelisation des reactions et des reacteurs gaz-solide

    Energy Technology Data Exchange (ETDEWEB)

    Patisson, F

    2005-09-15

    Gas-solid reactions control a great number of major industrial processes involving matter transformation. This dissertation aims at showing that mathematical modelling is a useful tool for both understanding phenomena and optimising processes. First, the physical processes associated with a gas-solid reaction are presented in detail for a single particle, together with the corresponding available kinetic grain models. A second part is devoted to the modelling of multiparticle reactors. Different approaches, notably for coupling grain models and reactor models, are illustrated through various case studies: coal pyrolysis in a rotary kiln, production of uranium tetrafluoride in a moving bed furnace, on-grate incineration of municipal solid wastes, thermogravimetric apparatus, nuclear fuel making, steel-making electric arc furnace. (author)

  14. A model to incorporate organ deformation in the evaluation of dose/volume relationship

    International Nuclear Information System (INIS)

    Yan, D.; Jaffray, D.; Wong, J.; Brabbins, D.; Martinez, A. A.

    1997-01-01

    Purpose: Measurements of internal organ motion have demonstrated that daily organ deformation exists during the course of radiation treatment. However, a model to evaluate the resultant dose delivered to a daily deformed organ remains a difficult challenge. Current methods which model such organ deformation as rigid body motion in the dose calculation for treatment planning evaluation are incorrect and misleading. In this study, a new model for treatment planning evaluation is introduced which incorporates patient specific information of daily organ deformation and setup variation. The model was also used to retrospectively analyze the actual treatment data measured using daily CT scans for 5 patients with prostate treatment. Methods and Materials: The model assumes that for each patient, the organ of interest can be measured during the first few treatment days. First, the volume of each organ is delineated from each of the daily measurements and cumulated in a 3D bit-map. A tissue occupancy distribution is then constructed with the 50% isodensity representing the mean, or effective, organ volume. During the course of treatment, each voxel in the effective organ volume is assumed to move inside a local 3D neighborhood with a specific distribution function. The neighborhood and the distribution function are deduced from the positions and shapes of the organ in the first few measurements using the biomechanics model of viscoelastic body. For each voxel, the local distribution function is then convolved with the spatial dose distribution. The latter includes also the variation in dose due to daily setup error. As a result, the cumulative dose to the voxel incorporates the effects of daily setup variation and organ deformation. A ''variation adjusted'' dose volume histogram, aDVH, for the effective organ volume can then be constructed for the purpose of treatment evaluation and optimization. Up to 20 daily CT scans and daily portal images for 5 patients with prostate

  15. Study of nickel nuclei by (p,d) and (p,t) reactions. Shell model interpretation

    International Nuclear Information System (INIS)

    Kong-A-Siou, D.-H.

    1975-01-01

    The experimental techniques employed at the Nuclear Science Institute (Grenoble) and at Michigan State University are described. The development of the transition amplitude calculation of the one-or two-nucleon transfer reactions is described first, after which the principle of shell model calculations is outlined. The choices of configuration space and two-body interactions are discussed. The DWBA method of analysis is studied in more detail. The effects of different approximations and the influence of the parameters are examined. Special attention is paid to the j-dependence of the form of the angular distributions, on effect not explained in the standard DWBA framework. The results are analysed and a large section is devoted to a comparative study of the experimental results obtained and those from other nuclear reactions. The spectroscopic data obtained are compared with the results of shell model calculations [fr

  16. Nuclear reaction models - source term estimation for safety design in accelerators

    International Nuclear Information System (INIS)

    Nandy, Maitreyee

    2013-01-01

    Accelerator driven subcritical system (ADSS) employs proton induced spallation reaction at a few GeV. Safety design of these systems involves source term estimation in two steps - multiple fragmentation of the target and n+γ emission through a fast process followed by statistical decay of the primary fragments. The prompt radiation field is estimated in the framework of quantum molecular dynamics (QMD) theory, intra-nuclear cascade or Monte Carlo calculations. A few nuclear reaction model codes used for this purpose are QMD, JQMD, Bertini, INCL4, PHITS, followed by statistical decay codes like ABLA, GEM, GEMINI, etc. In the case of electron accelerators photons and photoneutrons dominate the prompt radiation field. High energy photon yield through Bremsstrahlung is estimated in the framework of Born approximation while photoneutron production is calculated using giant dipole resonance and quasi-deuteron formation cross section. In this talk hybrid and exciton PEQ models and QMD formalism will be discussed briefly

  17. Modeling of a Reaction-Distillation-Recycle System to Produce Dimethyl Ether through Methanol Dehydration

    Science.gov (United States)

    Muharam, Y.; Zulkarnain, L. M.; Wirya, A. S.

    2018-03-01

    The increase in the dimethyl ether yield through methanol dehydration due to a recycle integration to a reaction-distillation system was studied in this research. A one-dimensional phenomenological model of a methanol dehydration reactor and a shortcut model of distillation columns were used to achieve the aim. Simulation results show that 10.7 moles/s of dimethyl ether is produced in a reaction-distillation system with the reactor length being 4 m, the reactor inlet pressure being 18 atm, the reactor inlet temperature being 533 K, the reactor inlet velocity being 0.408 m/s, and the distillation pressure being 8 atm. The methanol conversion is 90% and the dimethyl ether yield is 48%. The integration of the recycle stream to the system increases the dimethyl ether yield by 8%.

  18. The improvement of the heat transfer model for sodium-water reaction jet code

    International Nuclear Information System (INIS)

    Hashiguchi, Yoshirou; Yamamoto, Hajime; Kamoshida, Norio; Murata, Shuuichi

    2001-02-01

    For confirming the reasonable DBL (Design Base Leak) on steam generator (SG), it is necessary to evaluate phenomena of sodium-water reaction (SWR) in an actual steam generator realistically. The improvement of a heat transfer model on sodium-water reaction (SWR) jet code (LEAP-JET ver.1.40) and application analysis to the water injection tests for confirmation of propriety for the code were performed. On the improvement of the code, the heat transfer model between a inside fluid and a tube wall was introduced instead of the prior model which was heat capacity model including both heat capacity of the tube wall and inside fluid. And it was considered that the fluid of inside the heat exchange tube was able to treat as water or sodium and typical heat transfer equations used in SG design were also introduced in the new heat transfer model. Further additional work was carried out in order to improve the stability of the calculation for long calculation time. The test calculation using the improved code (LEAP-JET ver.1.50) were carried out with conditions of the SWAT-IR·Run-HT-2 test. It was confirmed that the SWR jet behavior on the result and the influence to the result of the heat transfer model were reasonable. And also on the improved code (LEAP-JET ver.1.50), user's manual was revised with additional I/O manual and explanation of the heat transfer model and new variable name. (author)

  19. α -induced reactions on 115In: Cross section measurements and statistical model analysis

    Science.gov (United States)

    Kiss, G. G.; Szücs, T.; Mohr, P.; Török, Zs.; Huszánk, R.; Gyürky, Gy.; Fülöp, Zs.

    2018-05-01

    Background: α -nucleus optical potentials are basic ingredients of statistical model calculations used in nucleosynthesis simulations. While the nucleon+nucleus optical potential is fairly well known, for the α +nucleus optical potential several different parameter sets exist and large deviations, reaching sometimes even an order of magnitude, are found between the cross section predictions calculated using different parameter sets. Purpose: A measurement of the radiative α -capture and the α -induced reaction cross sections on the nucleus 115In at low energies allows a stringent test of statistical model predictions. Since experimental data are scarce in this mass region, this measurement can be an important input to test the global applicability of α +nucleus optical model potentials and further ingredients of the statistical model. Methods: The reaction cross sections were measured by means of the activation method. The produced activities were determined by off-line detection of the γ rays and characteristic x rays emitted during the electron capture decay of the produced Sb isotopes. The 115In(α ,γ )119Sb and 115In(α ,n )Sb118m reaction cross sections were measured between Ec .m .=8.83 and 15.58 MeV, and the 115In(α ,n )Sb118g reaction was studied between Ec .m .=11.10 and 15.58 MeV. The theoretical analysis was performed within the statistical model. Results: The simultaneous measurement of the (α ,γ ) and (α ,n ) cross sections allowed us to determine a best-fit combination of all parameters for the statistical model. The α +nucleus optical potential is identified as the most important input for the statistical model. The best fit is obtained for the new Atomki-V1 potential, and good reproduction of the experimental data is also achieved for the first version of the Demetriou potentials and the simple McFadden-Satchler potential. The nucleon optical potential, the γ -ray strength function, and the level density parametrization are also

  20. The use of the dusty-gas model for the description of mass transport with chemical reaction in porous media

    NARCIS (Netherlands)

    Veldsink, J.W.; Veldsink, J.W.; van Damme, Rudolf M.J.; Versteeg, Geert; van Swaaij, Willibrordus Petrus Maria

    1995-01-01

    In the present study, mass transport accompanied by chemical reactions in porous media is studied according to the Fick model and the dusty-gas model. For mass transport accompanied by a chemical reaction in catalyst structures showing a plane, line, or point of symmetry, the approximate analytical

  1. Real-time bladder volume monitoring by the application of a new implantable bladder volume sensor for a small animal model

    Directory of Open Access Journals (Sweden)

    Dong Sup Lee

    2011-04-01

    Full Text Available Although real-time monitoring of bladder volume together with intravesical pressure can provide more information for understanding the functional changes of the urinary bladder, it still entails difficulties in the accurate prediction of real-time bladder volume in urodynamic studies with small animal models. We studied a new implantable bladder volume monitoring device with eight rats. During cystometry, microelectrodes prepared by the microelectromechanical systems process were placed symmetrically on both lateral walls of the bladder, and the expanded bladder volume was calculated. Immunohistological study was done after 1 week and after 4 weeks to evaluate the biocompatibility of the microelectrode. From the point that infused saline volume into the bladder was higher than 0.6 mL, estimated bladder volume was statistically correlated with the volume of saline injected (p<0.01. Additionally, the microelectromechanical system microelectrodes used in this study showed reliable biocompatibility. Therefore, the device can be used to evaluate changes in bladder volume in studies with small animals, and it may help to provide more information about functional changes in the bladder in laboratory studies. Furthermore, owing to its biocompatibility, the device could be chronically implanted in conscious ambulating animals, thus allowing a novel longitudinal study to be performed for a specific purpose.

  2. On the Use of Generalized Volume Scattering Models for the Improvement of General Polarimetric Model-Based Decomposition

    Directory of Open Access Journals (Sweden)

    Qinghua Xie

    2017-01-01

    Full Text Available Recently, a general polarimetric model-based decomposition framework was proposed by Chen et al., which addresses several well-known limitations in previous decomposition methods and implements a simultaneous full-parameter inversion by using complete polarimetric information. However, it only employs four typical models to characterize the volume scattering component, which limits the parameter inversion performance. To overcome this issue, this paper presents two general polarimetric model-based decomposition methods by incorporating the generalized volume scattering model (GVSM or simplified adaptive volume scattering model, (SAVSM proposed by Antropov et al. and Huang et al., respectively, into the general decomposition framework proposed by Chen et al. By doing so, the final volume coherency matrix structure is selected from a wide range of volume scattering models within a continuous interval according to the data itself without adding unknowns. Moreover, the new approaches rely on one nonlinear optimization stage instead of four as in the previous method proposed by Chen et al. In addition, the parameter inversion procedure adopts the modified algorithm proposed by Xie et al. which leads to higher accuracy and more physically reliable output parameters. A number of Monte Carlo simulations of polarimetric synthetic aperture radar (PolSAR data are carried out and show that the proposed method with GVSM yields an overall improvement in the final accuracy of estimated parameters and outperforms both the version using SAVSM and the original approach. In addition, C-band Radarsat-2 and L-band AIRSAR fully polarimetric images over the San Francisco region are also used for testing purposes. A detailed comparison and analysis of decomposition results over different land-cover types are conducted. According to this study, the use of general decomposition models leads to a more accurate quantitative retrieval of target parameters. However, there

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

    Directory of Open Access Journals (Sweden)

    Petter Holme

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

  4. Synthesis of superheavy elements: Uncertainty analysis to improve the predictive power of reaction models

    OpenAIRE

    Lu , H.; Boilley , D.; Abe , Y.; Shen , C.

    2016-01-01

    13 pages, 13 figures, submitted for publication in PRC; International audience; Background: Synthesis of super-heavy elements is performed by heavy-ion fusion-evaporation reactions. However , fusion is known to be hindered with respect to what can be observed with lighter ions. Thus some delicate ambiguities remain on the fusion mechanism that eventually lead to severe discrepancies in the calculated formation probabilities coming from different fusion models. Purpose: In the present work, we...

  5. Catalytic Hydrotreatment of Fast Pyrolysis Oil: Model Studies on Reaction Pathways for the Carbohydrate Fraction

    OpenAIRE

    Wildschut, J.; Arentz, J.; Rasrendra, C. B.; Venderbosch, R. H.; Heeres, H. J.

    2009-01-01

    Fast pyrolysis oil can be upgraded by a catalytic hydrotreatment (250-400 degrees C, 100-200 bar) using heterogeneous catalysts such as Ru/C to hydrocarbon-like products that can serve as liquid transportation fuels. Insight into the complex reaction pathways of the various component fractions during hydrotreatment is desirable to reduce the formation of by-products such as char and gaseous components. This paper deals with the catalytic hydrotreatment of representative model components for t...

  6. Sensitivity Analysis of Wavelet Neural Network Model for Short-Term Traffic Volume Prediction

    Directory of Open Access Journals (Sweden)

    Jinxing Shen

    2013-01-01

    Full Text Available In order to achieve a more accurate and robust traffic volume prediction model, the sensitivity of wavelet neural network model (WNNM is analyzed in this study. Based on real loop detector data which is provided by traffic police detachment of Maanshan, WNNM is discussed with different numbers of input neurons, different number of hidden neurons, and traffic volume for different time intervals. The test results show that the performance of WNNM depends heavily on network parameters and time interval of traffic volume. In addition, the WNNM with 4 input neurons and 6 hidden neurons is the optimal predictor with more accuracy, stability, and adaptability. At the same time, a much better prediction record will be achieved with the time interval of traffic volume are 15 minutes. In addition, the optimized WNNM is compared with the widely used back-propagation neural network (BPNN. The comparison results indicated that WNNM produce much lower values of MAE, MAPE, and VAPE than BPNN, which proves that WNNM performs better on short-term traffic volume prediction.

  7. OPTIMUM VOLUME OF BANK RESERVE: FORECASTING OF OVERDUE CREDIT INDEBTEDNESS USING COPULA MODELS

    Directory of Open Access Journals (Sweden)

    Kazakova K. A.

    2015-12-01

    Full Text Available The article propose to consider the possibility of RLUF-copulas application for the creation of joint distributions of overdue credit indebtedness ranks with macroeconomic indicators for the purpose of indebtedness forecasting and also for the definition of optimum volumes of reserve requirements for the corresponding losses. In this research the comparative analysis of multivariate distributions of RLUF-copula estimation with such classical copulas, as FGM-copula, Frank's copula and Gauss's copula is made. In the article the method of maximum likelihood is used for receiving estimates of model parameters. In case of RLUF-copula Bayesian estimates of parameters are received using the Metropolis algorithm with random volatility. Forecasting of bank reserve volumes for all received models is executed in the form of random sample generation by the means of the algorithm of acceptance-deviation for the creation of the corresponding sample of joint distribution using the copula density function. As the result of playing of hundred possible scenarios of indebtedness volumes is obtained the 95 % confidence level for the possible volume of credit indebtedness which can fully act as the optimum volume of reserve requirements for the corresponding credit losses.

  8. DL-ADR: a novel deep learning model for classifying genomic variants into adverse drug reactions.

    Science.gov (United States)

    Liang, Zhaohui; Huang, Jimmy Xiangji; Zeng, Xing; Zhang, Gang

    2016-08-10

    Genomic variations are associated with the metabolism and the occurrence of adverse reactions of many therapeutic agents. The polymorphisms on over 2000 locations of cytochrome P450 enzymes (CYP) due to many factors such as ethnicity, mutations, and inheritance attribute to the diversity of response and side effects of various drugs. The associations of the single nucleotide polymorphisms (SNPs), the internal pharmacokinetic patterns and the vulnerability of specific adverse reactions become one of the research interests of pharmacogenomics. The conventional genomewide association studies (GWAS) mainly focuses on the relation of single or multiple SNPs to a specific risk factors which are a one-to-many relation. However, there are no robust methods to establish a many-to-many network which can combine the direct and indirect associations between multiple SNPs and a serial of events (e.g. adverse reactions, metabolic patterns, prognostic factors etc.). In this paper, we present a novel deep learning model based on generative stochastic networks and hidden Markov chain to classify the observed samples with SNPs on five loci of two genes (CYP2D6 and CYP1A2) respectively to the vulnerable population of 14 types of adverse reactions. A supervised deep learning model is proposed in this study. The revised generative stochastic networks (GSN) model with transited by the hidden Markov chain is used. The data of the training set are collected from clinical observation. The training set is composed of 83 observations of blood samples with the genotypes respectively on CYP2D6*2, *10, *14 and CYP1A2*1C, *1 F. The samples are genotyped by the polymerase chain reaction (PCR) method. A hidden Markov chain is used as the transition operator to simulate the probabilistic distribution. The model can perform learning at lower cost compared to the conventional maximal likelihood method because the transition distribution is conditional on the previous state of the hidden Markov

  9. Joint ICTP-IAEA advanced workshop on model codes for spallation reactions

    International Nuclear Information System (INIS)

    Filges, D.; Leray, S.; Yariv, Y.; Mengoni, A.; Stanculescu, A.; Mank, G.

    2008-08-01

    The International Atomic Energy Agency (IAEA) and the Abdus Salam International Centre for Theoretical Physics (ICTP) organised an expert meeting at the ICTP from 4 to 8 February 2008 to discuss model codes for spallation reactions. These nuclear reactions play an important role in a wide domain of applications ranging from neutron sources for condensed matter and material studies, transmutation of nuclear waste and rare isotope production to astrophysics, simulation of detector set-ups in nuclear and particle physics experiments, and radiation protection near accelerators or in space. The simulation tools developed for these domains use nuclear model codes to compute the production yields and characteristics of all the particles and nuclei generated in these reactions. These codes are generally Monte-Carlo implementations of Intra-Nuclear Cascade (INC) or Quantum Molecular Dynamics (QMD) models, followed by de-excitation (principally evaporation/fission) models. Experts have discussed in depth the physics contained within the different models in order to understand their strengths and weaknesses. Such codes need to be validated against experimental data in order to determine their accuracy and reliability with respect to all forms of application. Agreement was reached during the course of the workshop to organise an international benchmark of the different models developed by different groups around the world. The specifications of the benchmark, including the set of selected experimental data to be compared to the models, were also defined during the workshop. The benchmark will be organised under the auspices of the IAEA in 2008, and the first results will be discussed at the next Accelerator Applications Conference (AccApp'09) to be held in Vienna in May 2009. (author)

  10. 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.

  11. Modelling dynamic liquid-gas systems: Extensions to the volume-of-fluid solver

    CSIR Research Space (South Africa)

    Heyns, Johan A

    2013-06-01

    Full Text Available This study presents the extension of the volume-of-fluid solver, interFoam, for improved accuracy and efficiency when modelling dynamic liquid-gas systems. Examples of these include the transportation of liquids, such as in the case of fuel carried...

  12. Grafted polymers with annealed excluded volume : a model for surfactant association in brushes

    NARCIS (Netherlands)

    Currie, E.P.K.; Fleer, G.J.; Cohen Stuart, M.A.; Borisov, O.V.

    2000-01-01

    We present an analytical self-consistent-field (SCF) theory for a neutral polymer brush (a layer of long polymer chains end-grafted to a surface) with annealed excluded volume interactions between the monomer units. This model mimics the reversible adsorption of solute molecules or aggregates, such

  13. Review of models used for determining consequences of UF6 release: Development of model evaluation criteria. Volume 1

    International Nuclear Information System (INIS)

    Nair, S.K.; Chambers, D.B.; Park, S.H.; Hoffman, F.O.

    1997-11-01

    The objective of this study is to examine the usefulness and effectiveness of currently existing models that simulate the release of uranium hexafluoride from UF 6 -handling facilities, subsequent reactions of UF 6 with atmospheric moisture, and the dispersion of UF 6 and reaction products in the atmosphere. The study evaluates screening-level and detailed public-domain models that were specifically developed for UF 6 and models that were originally developed for the treatment of dense gases but are applicable to UF 6 release, reaction, and dispersion. The model evaluation process is divided into three specific tasks: model-component evaluation; applicability evaluation; and user interface and quality assurance and quality control (QA/QC) evaluation. Within the model-component evaluation process, a model's treatment of source term, thermodynamics, and atmospheric dispersion are considered and model predictions are compared with actual observations. Within the applicability evaluation process, a model's applicability to Integrated Safety Analysis, Emergency Response Planning, and Post-Accident Analysis, and to site-specific considerations are assessed. Finally, within the user interface and QA/QC evaluation process, a model's user-friendliness, presence and clarity of documentation, ease of use, etc. are assessed, along with its handling of QA/QC. This document presents the complete methodology used in the evaluation process

  14. Volume and Aboveground Biomass Models for Dry Miombo Woodland in Tanzania

    Directory of Open Access Journals (Sweden)

    Ezekiel Edward Mwakalukwa

    2014-01-01

    Full Text Available Tools to accurately estimate tree volume and biomass are scarce for most forest types in East Africa, including Tanzania. Based on a sample of 142 trees and 57 shrubs from a 6,065 ha area of dry miombo woodland in Iringa rural district in Tanzania, regression models were developed for volume and biomass of three important species, Brachystegia spiciformis Benth. (n = 40, Combretum molle G. Don (n = 41, and Dalbergia arbutifolia Baker (n = 37 separately, and for broader samples of trees (28 species, n = 72, shrubs (16 species, n = 32, and trees and shrubs combined (44 species, n = 104. Applied independent variables were log-transformed diameter, height, and wood basic density, and in each case a range of different models were tested. The general tendency among the final models is that the fit improved when height and wood basic density were included. Also the precision and accuracy of the predictions tended to increase from general to species-specific models. Except for a few volume and biomass models developed for shrubs, all models had R2 values of 96–99%. Thus, the models appear robust and should be applicable to forests with similar site conditions, species, and diameter ranges.

  15. Comparison of Moving Boundary and Finite-Volume Heat Exchanger Models in the Modelica Language

    Directory of Open Access Journals (Sweden)

    Adriano Desideri

    2016-05-01

    Full Text Available When modeling low capacity energy systems, such as a small size (5–150 kWel organic Rankine cycle unit, the governing dynamics are mainly concentrated in the heat exchangers. As a consequence, the accuracy and simulation speed of the higher level system model mainly depend on the heat exchanger model formulation. In particular, the modeling of thermo-flow systems characterized by evaporation or condensation requires heat exchanger models capable of handling phase transitions. To this aim, the finite volume (FV and the moving boundary (MB approaches are the most widely used. The two models are developed and included in the open-source ThermoCycle Modelica library. In this contribution, a comparison between the two approaches is presented. An integrity and accuracy test is designed to evaluate the performance of the FV and MB models during transient conditions. In order to analyze how the two modeling approaches perform when integrated at a system level, two organic Rankine cycle (ORC system models are built using the FV and the MB evaporator model, and their responses are compared against experimental data collected on an 11 kWel ORC power unit. Additionally, the effect of the void fraction value in the MB evaporator model and of the number of control volumes (CVs in the FV one is investigated. The results allow drawing general guidelines for the development of heat exchanger dynamic models involving two-phase flows.

  16. Predicting oropharyngeal tumor volume throughout the course of radiation therapy from pretreatment computed tomography data using general linear models.

    Science.gov (United States)

    Yock, Adam D; Rao, Arvind; Dong, Lei; Beadle, Beth M; Garden, Adam S; Kudchadker, Rajat J; Court, Laurence E

    2014-05-01

    The purpose of this work was to develop and evaluate the accuracy of several predictive models of variation in tumor volume throughout the course of radiation therapy. Nineteen patients with oropharyngeal cancers were imaged daily with CT-on-rails for image-guided alignment per an institutional protocol. The daily volumes of 35 tumors in these 19 patients were determined and used to generate (1) a linear model in which tumor volume changed at a constant rate, (2) a general linear model that utilized the power fit relationship between the daily and initial tumor volumes, and (3) a functional general linear model that identified and exploited the primary modes of variation between time series describing the changing tumor volumes. Primary and nodal tumor volumes were examined separately. The accuracy of these models in predicting daily tumor volumes were compared with those of static and linear reference models using leave-one-out cross-validation. In predicting the daily volume of primary tumors, the general linear model and the functional general linear model were more accurate than the static reference model by 9.9% (range: -11.6%-23.8%) and 14.6% (range: -7.3%-27.5%), respectively, and were more accurate than the linear reference model by 14.2% (range: -6.8%-40.3%) and 13.1% (range: -1.5%-52.5%), respectively. In predicting the daily volume of nodal tumors, only the 14.4% (range: -11.1%-20.5%) improvement in accuracy of the functional general linear model compared to the static reference model was statistically significant. A general linear model and a functional general linear model trained on data from a small population of patients can predict the primary tumor volume throughout the course of radiation therapy with greater accuracy than standard reference models. These more accurate models may increase the prognostic value of information about the tumor garnered from pretreatment computed tomography images and facilitate improved treatment management.

  17. A new multicompartmental reaction-diffusion modeling method links transient membrane attachment of E. coli MinE to E-ring formation.

    Science.gov (United States)

    Arjunan, Satya Nanda Vel; Tomita, Masaru

    2010-03-01

    Many important cellular processes are regulated by reaction-diffusion (RD) of molecules that takes place both in the cytoplasm and on the membrane. To model and analyze such multicompartmental processes, we developed a lattice-based Monte Carlo method, Spatiocyte that supports RD in volume and surface compartments at single molecule resolution. Stochasticity in RD and the excluded volume effect brought by intracellular molecular crowding, both of which can significantly affect RD and thus, cellular processes, are also supported. We verified the method by comparing simulation results of diffusion, irreversible and reversible reactions with the predicted analytical and best available numerical solutions. Moreover, to directly compare the localization patterns of molecules in fluorescence microscopy images with simulation, we devised a visualization method that mimics the microphotography process by showing the trajectory of simulated molecules averaged according to the camera exposure time. In the rod-shaped bacterium Escherichia coli, the division site is suppressed at the cell poles by periodic pole-to-pole oscillations of the Min proteins (MinC, MinD and MinE) arising from carefully orchestrated RD in both cytoplasm and membrane compartments. Using Spatiocyte we could model and reproduce the in vivo MinDE localization dynamics by accounting for the previously reported properties of MinE. Our results suggest that the MinE ring, which is essential in preventing polar septation, is largely composed of MinE that is transiently attached to the membrane independently after recruited by MinD. Overall, Spatiocyte allows simulation and visualization of complex spatial and reaction-diffusion mediated cellular processes in volumes and surfaces. As we showed, it can potentially provide mechanistic insights otherwise difficult to obtain experimentally. The online version of this article (doi:10.1007/s11693-009-9047-2) contains supplementary material, which is available to

  18. Kinetic Modeling of the Reaction Rate for Quartz and Carbon Pellet

    Science.gov (United States)

    Li, Fei; Tangstad, Merete

    2018-04-01

    Kinetic modeling of quartz and carbon pellet at temperatures of 1898 K, 1923 K, and 1948 K (1625 °C, 1650 °C, and 1675 °C) was investigated in this study. The carbon materials used were charcoal, coke, coal, and preheated coal. The overall SiC producing reaction can be described by the reaction SiO2 + 3C = SiC + 2CO. In the SiC-producing step, the reaction rate of quartz and carbon pellet can be expressed as {d{ pct}}/dt = ( {1 - 0.40 × X_{fix - C}^{ - 0.86} × FC × {pct}} ) × A × \\exp ( { - E/{{RT}}} ) The carbon factor F C was used to describe the influence of different carbon materials that effect the gas-solid interface reaction. For charcoal, coke, coal, and preheated coal, the F C values were 0.83, 0.80, 0.94, and 0.83, respectively. The pre-exponential factor A values for the preceding four carbon materials were 1.06 × 1016 min-1, 4.21 × 1015 min-1, 3.85 × 109 min-1, and 1.00 × 1025 min-1, respectively. The activation energies E for the SiC-producing step were 570, 563, 336, and 913 kJ/mole for charcoal, coke, coal, and preheated coal pellets, respectively.

  19. RELAP5/MOD3 code manual: Code structure, system models, and solution methods. Volume 1

    International Nuclear Information System (INIS)

    1995-08-01

    The RELAP5 code has been developed for best estimate transient simulation of light water reactor coolant systems during postulated accidents. The code models the coupled behavior of the reactor coolant system and the core for loss-of-coolant accidents, and operational transients, such as anticipated transient without scram, loss of offsite power, loss of feedwater, and loss of flow. A generic modeling, approach is used that permits simulating a variety of thermal hydraulic systems. Control system and secondary system components are included to permit modeling of plant controls, turbines, condensers, and secondary feedwater systems. RELAP5/MOD3 code documentation is divided into seven volumes: Volume I provides modeling theory and associated numerical schemes

  20. Exclusive data-based modeling of neutron-nuclear reactions below 20 MeV

    Science.gov (United States)

    Savin, Dmitry; Kosov, Mikhail

    2017-09-01

    We are developing CHIPS-TPT physics library for exclusive simulation of neutron-nuclear reactions below 20 MeV. Exclusive modeling reproduces each separate scattering and thus requires conservation of energy, momentum and quantum numbers in each reaction. Inclusive modeling reproduces only selected values while averaging over the others and imposes no such constraints. Therefore the exclusive modeling allows to simulate additional quantities like secondary particle correlations and gamma-lines broadening and avoid artificial fluctuations. CHIPS-TPT is based on the formerly included in Geant4 CHIPS library, which follows the exclusive approach, and extends it to incident neutrons with the energy below 20 MeV. The NeutronHP model for neutrons below 20 MeV included in Geant4 follows the inclusive approach like the well known MCNP code. Unfortunately, the available data in this energy region is mostly presented in ENDF-6 format and semi-inclusive. Imposing additional constraints on secondary particles complicates modeling but also allows to detect inconsistencies in the input data and to avoid errors that may remain unnoticed in inclusive modeling.