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Relevant bibliographies by topics / Chemical equilibrium – Simulation methods

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Academic literature on the topic 'Chemical equilibrium – Simulation methods'

Author: Grafiati

Published: 4 June 2021

Last updated: 4 February 2022

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Journal articles on the topic "Chemical equilibrium – Simulation methods"

1

Tanaka, Y., K. Tomita, Y. Inada, et al. "Non-equilibrium Studies in Switching Arc Plasmas in Japan." PLASMA PHYSICS AND TECHNOLOGY 4, no. 3 (2017): 225–33. http://dx.doi.org/10.14311/ppt.2017.3.225.

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This paper briefly introduce research work examples of non-equilibrium studies in switching arcs. In understanding arc behavior, one often assumes local thermodynamic equilibrium (LTE) condition in the arc plasma. However, actual arc plasmas are not completely and not always in LTE state because of strong temperature change temporally and spatially, and high electric field application etc. Recently, we have a collaboration work in numerical simulations and experimental approaches for decaying arcs without LTE assumption. First, our numerical model is presented for decaying arcs without chemica

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Hu, Yumeng, Haiming Huang, and Zimao Zhang. "Numerical simulation of a hypersonic flow past a blunt body." International Journal of Numerical Methods for Heat & Fluid Flow 27, no. 6 (2017): 1351–64. http://dx.doi.org/10.1108/hff-05-2016-0187.

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Purpose The purpose of this paper is to explore the characteristics of hypersonic flow past a blunt body. Design/methodology/approach The implicit finite volume schemes are derived from axisymmetric Navier–Stokes equations by means of AUSM+ and LU-SGS methods, and programmed in FORTRAN. Based on the verified result that a 2D axisymmetric chemical equilibrium flow has a good agreement with the literature, the characteristics of hypersonic flow past a sphere are simulated by using four different models which involve four factors, namely, viscous, inviscid, equilibrium and calorically perfect gas

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Coates, J. A., and J. J. Delfino. "Sources of Uncertainty in the Application of the Equilibrium Partitioning Approach to Sediment Quality Assessment." Water Science and Technology 28, no. 8-9 (1993): 317–28. http://dx.doi.org/10.2166/wst.1993.0630.

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One widely discussed method to assess biological impact of contaminated sediments is through the application of the equilibrium partitioning model. The partitioning model can be used to develop normalized chemical concentrations that can be correlated to biological effects resulting from sediment contamination. The application of the equilibrium partitioning model requires the measurement or estimation of several model variables. However, the combined uncertainties in the determination of these variables may limit the usefulness of this approach. Uncertainty in estimated pore water effects con

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Khokha, Yu V., M. B. Yakovenko, and O. V. Lyubchak. "Simulation of kerogen evolution by thermodynamic methods (on the example of Southern oil and gas region)." Prospecting and Development of Oil and Gas Fields, no. 3(76) (September 27, 2020): 33–45. http://dx.doi.org/10.31471/1993-9973-2020-3(76)-33-45.

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The article considers the methods for estimating the level of organic matter transformation, scattered in sedimentary strata, in the process of catagenetic transformations. The authors show the efficiency of kerogen property research by coal petrographic methods and palynological analysis, the purpose of which is to establish the paleotemperature that was actualized in the process of evolution. The advantages and disadvantages of establishing the organic matter generation potential by pyrolytic methods, primarily by pyrolysis by Rock-Eval, are evaluated. In the context of the organic matter ev

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Gallis, Michael A., and John K. Harvey. "Modelling of chemical reactions in hypersonic rarefied flow with the direct simulation Monte Carlo method." Journal of Fluid Mechanics 312 (April 10, 1996): 149–72. http://dx.doi.org/10.1017/s0022112096001954.

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In this paper the phenomenon of chemical reactivity in hypersonic rarefied flows is examined. A new model is developed to describe the reactions and post-collision energy exchange processes that take place under conditions of molecular non-equilibrium. The new scheme, which is applied within the framework of the direct simulation Monte Carlo (DSMC) method, draws its inspiration from the principles of maximum entropy which were developed by Levine & Bernstein. Sample hypersonic flow fields, typical of spacecraft re-entry conditions in which reactions play an important role, are presented an

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Chen, Qiu, and Lisha Feng. "Simulation Study of Citronellol-geraniol Rectification Tower Based on Aspen Plus Software." MATEC Web of Conferences 267 (2019): 02008. http://dx.doi.org/10.1051/matecconf/201926702008.

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Aspen Plus is a large-scale chemical simulation software based on steady-state chemical simulation, optimization, sensitivity analysis and economic evaluation. It can analyze the planning, research, development and technical reliability of chemical processes. High-purity citronellol and geraniol, the main high-value components of citronella oil, make the rectification and purification process difficult due to their boiling point and heat sensitivity, with high separation cost and poor effect, resulting in low economic benefits. This paper uses Aspen Plus software to estimate the physical prope

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Nguyen, Van T., D. D. Do, and D. Nicholson. "Reconciliation of different simulation methods in the determination of the equilibrium branch for adsorption in pores." Molecular Simulation 40, no. 7-9 (2014): 713–20. http://dx.doi.org/10.1080/08927022.2013.829229.

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Schwoebel, Stephan Daniel, Dominik Höhlich, Thomas Mehner, and Thomas Lampke. "Stabilization of the Computation of Stability Constants and Species Distributions from Titration Curves." Computation 9, no. 5 (2021): 55. http://dx.doi.org/10.3390/computation9050055.

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Thermodynamic equilibria and concentrations in thermodynamic equilibria are of major importance in chemistry, chemical engineering, physical chemistry, medicine etc. due to a vast spectrum of applications. E.g., concentrations in thermodynamic equilibria play a central role for the estimation of drug delivery, the estimation of produced mass of products of chemical reactions, the estimation of deposited metal during electro plating and many more. Species concentrations in thermodynamic equilibrium are determined by the system of reactions and to the reactions’ associated stability constants. I

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Yakhyaev, M. A., V. S. Gutenkov, and Yu A. Pisarenko. "DEVELOPMENT OF REACTION-RECTIFICATION PROCESS OF OBTAINING MESITYL OXIDE. I. SIMULATION OF KINETICS AND PHASE EQUILIBRIUM IN THE REACTION SYSTEM." Fine Chemical Technologies 13, no. 5 (2018): 5–13. http://dx.doi.org/10.32362/2410-6593-2018-13-5-5-13.

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Mesityl oxide is an important product of organic synthesis, which is used in the manufacture of pharmaceuticals and as a solvent. The demand for mesityl oxide is growing, which determines the need for further improvement of its production. The disadvantages of the traditional methods of obtaining mesityl oxide are low values of reagent conversion and selectivity. To eliminate them, it is proposed to obtain mesityl oxide in a combined reaction-rectification process. The combination of chemical transformation and separation of the resulting reaction mixture by means of rectification in one appar

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Özmen, Haluk, and Akbar Naseriazar. "Effect of simulations enhanced with conceptual change texts on university students’ understanding of chemical equilibrium." Journal of the Serbian Chemical Society 83, no. 1 (2018): 121–37. http://dx.doi.org/10.2298/jsc161222065o.

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The aim of this research was to investigate the effect of computer simulations enhanced with conceptual change texts (CS-CCT) on first year university students? understanding of chemical equilibrium. A quasi-experimental design and one control group (CG, N = 60) as well as one experimental group (EG, N = 65) were used in the study. While students in CG were taught with traditional methods based on textbooks and blackboard, the EG studied the same unit with CS-CCT. The chemical equilibrium concept test (CECT) was administered as pre-test, post-test and delayed test to collect data. The results

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Dissertations / Theses on the topic "Chemical equilibrium – Simulation methods"

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Lee, Ming Ripman, and 李明. "Monte Carlo simulation for confined electrolytes." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2000. http://hub.hku.hk/bib/B31240513.

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Lee, Ming Ripman. "Monte Carlo simulation for confined electrolytes /." Hong Kong : University of Hong Kong, 2000. http://sunzi.lib.hku.hk/hkuto/record.jsp?B22055009.

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Fiore, Andrew M. (Andrew Michael). "Fast simulation methods for soft matter hydrodynamics." Thesis, Massachusetts Institute of Technology, 2019. https://hdl.handle.net/1721.1/122848.

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Thesis: Ph. D., Massachusetts Institute of Technology, Department of Chemical Engineering, 2019<br>Cataloged from PDF version of thesis.<br>Includes bibliographical references.<br>This thesis describes the systematic development of methods to perform large scale dynamic simulations of hydrodynamically interacting colloidal particles undergoing Brownian motion. Approximations to the hydrodynamic interactions between particles are built from the periodic fundamental solution for flow at zero Reynolds number and are methodically improved by introducing the multipole expansion and constraints on p

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Bernardin, Frederick E. "Application of Semi-Grand Canonical Monte Carlo (SGMC) methods to describe non-equilibrium polymer systems." Thesis, Massachusetts Institute of Technology, 2007. http://hdl.handle.net/1721.1/42428.

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Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemical Engineering, 2007.<br>Includes bibliographical references.<br>Understanding the structure of materials, and how this structure affects their properties, is an important step towards the understanding that is necessary in order to apply computational methods to the end of designing materials to fit very specific needs. Such needs include specific optical and mechanical properties. In polymers, the ability to easily create orientation through a variety of processes allows the production of materials that, while chemically

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Watson, Harry Alexander James. "Robust simulation and optimization methods for natural gas liquefaction processes." Thesis, Massachusetts Institute of Technology, 2018. http://hdl.handle.net/1721.1/115702.

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Thesis: Ph. D., Massachusetts Institute of Technology, Department of Chemical Engineering, 2018.<br>Cataloged from PDF version of thesis.<br>Includes bibliographical references (pages 313-324).<br>Natural gas is one of the world's leading sources of fuel in terms of both global production and consumption. The abundance of reserves that may be developed at relatively low cost, paired with escalating societal and regulatory pressures to harness low carbon fuels, situates natural gas in a position of growing importance to the global energy landscape. However, the nonuniform distribution of readil

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Leroux, Alain. "Modélisation d'écoulements supersoniques hors-équilibre chimique et thermique." Rouen, 1997. http://www.theses.fr/1997ROUES064.

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Cette thèse concerne l'étude des écoulements supersoniques hors-équilibre chimique et vibrationnel. Le gaz étudié est l'air constitué de cinq espèces ( N2, O2, NO, N et O) et les trois types de molécules sont en déséquilibre vibrationnel. On s'intéresse plus particulièrement à la modélisation du déséquilibre. Dans cette optique, différents modèles de cinétique chimique sont testés. Dans le cas du déséquilibre thermique, notre intérêt s'est porté sur l'étude des temps de relaxation des collisions translation-vibration dans les équations de conservation des énergies de vibration. Après la présen

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So, Shi Kit. "Fundamental studies and methods development for the determination of cationic surfactants in capillary electrophoresis." HKBU Institutional Repository, 1999. http://repository.hkbu.edu.hk/etd_ra/264.

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Szady, Michael Joseph. "Finite element methods for the time dependent simulation of viscoelastic fluid flows." Thesis, Massachusetts Institute of Technology, 1996. http://hdl.handle.net/1721.1/10914.

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Fröhner, Christoph [Verfasser]. "Reaction-Diffusion Systems in and out of Equilibrium - Methods for Simulation and Inference / Christoph Fröhner." Berlin : Freie Universität Berlin, 2020. http://d-nb.info/1214641288/34.

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Wei, Shuai. "Protein-Surface Interactions with Coarse-Grain Simulation Methods." BYU ScholarsArchive, 2013. https://scholarsarchive.byu.edu/etd/3943.

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The interaction of proteins with surfaces is a major process involved in protein microarrays. Understanding protein-surface interactions is key to improving the performance of protein microarrays, but current understanding of the behavior of proteins on surfaces is lacking. Prevailing theories on the subject, which suggest that proteins should be stabilized when tethered to surfaces, do not explain the experimentally observed fact that proteins are often denatured on surfaces. This document outlines several studies done to develop a model which is capable of predicting the stabilization and de

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Books on the topic "Chemical equilibrium – Simulation methods"

1

Chemical thermodynamics: For process simulation. Wiley-VCH, 2012.

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Ramirez, W. Fred. Computational methods for process simulation. 2nd ed. Butterworths, 1997.

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Computational methods for process simulation. Butterworths, 1989.

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G, Samper Katia, and Haghi Reza K, eds. Advanced process control & simulation for chemical engineers. Apple Academic Press, 2013.

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5

1923-, Grunwald Ernest, ed. Rates and equilibria of organic reactions as treated by statistical, thermodynamic, and extrathermodynamic methods. Dover Publications, 1989.

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6

Scale-up in chemical engineering. Wiley-VCH, 2002.

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I, Barnes, Rudzinski Krzysztof J, and North Atlantic Treaty Organization. Public Diplomacy Division., eds. Environmental simulation chambers: Application to atmospheric chemical processes. Springer, 2006.

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8

Geiser, Juergen. Decomposition methods in multiphysics and multiscale problems: Models and simulation. Nova Science Publishers, 2009.

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Distillation design and control using Aspen simulation. Wiley, 2006.

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10

Geochemical reaction modeling: Concepts and applications. Oxford University Press, 1996.

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Book chapters on the topic "Chemical equilibrium – Simulation methods"

1

Cheng, H. P., and G. T. Yeh. "An Approach on Simulating Reactive Chemical Transport with Precipitated Species Dominating Chemical Equilibrium." In Computational Methods in Water Resources X. Springer Netherlands, 1994. http://dx.doi.org/10.1007/978-94-010-9204-3_73.

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Siepmann, J. Ilja. "Monte Carlo Methods for Simulating Phase Equilibria of Complex Fluids." In Advances in Chemical Physics. John Wiley & Sons, Inc., 2007. http://dx.doi.org/10.1002/9780470141649.ch14.

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Doll, J. D., David L. Freeman, and Thomas L. Beck. "Equilibrium and Dynamical Fourier Path Integral Methods." In Advances in Chemical Physics. John Wiley & Sons, Inc., 2007. http://dx.doi.org/10.1002/9780470141274.ch2.

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Hummer, Gerhard. "Nonequilibrium Methods for Equilibrium Free Energy Calculations." In Springer Series in CHEMICAL PHYSICS. Springer Berlin Heidelberg, 2007. http://dx.doi.org/10.1007/978-3-540-38448-9_5.

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Van Erp, Titus S. "Dynamical Rare Event Simulation Techniques for Equilibrium and Nonequilibrium Systems." In Advances in Chemical Physics. John Wiley & Sons, Inc., 2012. http://dx.doi.org/10.1002/9781118309513.ch2.

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Conolly, Rory B., Richard H. Reitz, Harvey J. Clewell, and Melvin E. Andersen. "Computer Simulation of Chemical Carcinogenesis." In Biologically Based Methods for Cancer Risk Assessment. Springer US, 1989. http://dx.doi.org/10.1007/978-1-4684-5625-7_22.

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Cardelli, Luca. "Kaemika App: Integrating Protocols and Chemical Simulation." In Computational Methods in Systems Biology. Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-030-60327-4_22.

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Coker, D. F. "Computer Simulation Methods for Nonadiabatic Dynamics in Condensed Systems." In Computer Simulation in Chemical Physics. Springer Netherlands, 1993. http://dx.doi.org/10.1007/978-94-011-1679-4_9.

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Friedman, Avner. "Sparse matrix methods for chemical process simulation." In Mathematics in Industrial Problems. Springer New York, 1992. http://dx.doi.org/10.1007/978-1-4615-7405-7_1.

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Hirsch, J. E. "Simulation of Magnetic Impurities in Metals." In Quantum Monte Carlo Methods in Equilibrium and Nonequilibrium Systems. Springer Berlin Heidelberg, 1987. http://dx.doi.org/10.1007/978-3-642-83154-6_20.

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Conference papers on the topic "Chemical equilibrium – Simulation methods"

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Li, Zhonghua, Leining Dang, Yanguang Yang, and Zhihui Li. "Study of hybrid NS-DSMC simulation method with chemical non-equilibrium for transitional hypersonic flow." In INTERNATIONAL CONFERENCE ON THE METHODS OF AEROPHYSICAL RESEARCH (ICMAR 2018). Author(s), 2018. http://dx.doi.org/10.1063/1.5065269.

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Fukumoto, Kazui, and Yoshifumi Ogami. "Simulation of H2-Air Turbulent Diffusion Flame by the Partial Chemical Equilibrium Method." In ASME/JSME 2007 5th Joint Fluids Engineering Conference. ASMEDC, 2007. http://dx.doi.org/10.1115/fedsm2007-37308.

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This paper describes an application of the partial chemical equilibrium method considered chemical kinetics in computational fluid dynamics (CFD). In this method, fuels and oxidants are mixed at a turbulent rate so that a mixture gas of fuel and oxygen is generated. Next, the mixture gas of fuel and oxygen is burnt by molecular diffusion thereby resulting in combustion gases. The turbulent mixture rate is estimated by the eddy dissipation model and the burning velocity is evaluated by the Arrhenius equation. Finally, the combustion products are calculated by the chemical equilibrium method by

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Fukumoto, Kazui, and Yoshifumi Ogami. "Simulation of a CO-H2-Air Turbulent Diffusion Flame by the Chemical Equilibrium Method With a Few Chemical Reactions." In ASME 2008 Heat Transfer Summer Conference collocated with the Fluids Engineering, Energy Sustainability, and 3rd Energy Nanotechnology Conferences. ASMEDC, 2008. http://dx.doi.org/10.1115/ht2008-56286.

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The aim of our research is to build a model that can evaluate the amount of combustion products by using the chemical equilibrium method with a few chemical reactions. This paper presents an eddy dissipation concept/chemical equilibrium model (EDC/CE) and validates it by simulating a CO-H2 air turbulent diffusion flame. The obtained results were compared with Correa’s experimental data, Gran’s computational data, and the computational data obtained by using a chemical equilibrium model in FLUENT. An advantage of the EDC/CE model is that the amount of any combustion products are obtained withou

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Kim, Jae Gang, Oh Joon Kwon, and Chul Park. "State-to-State Transition and Non-Equilibrium Chemical Reaction in Direct Simulation Monte Carlo Method." In 48th AIAA Aerospace Sciences Meeting Including the New Horizons Forum and Aerospace Exposition. American Institute of Aeronautics and Astronautics, 2010. http://dx.doi.org/10.2514/6.2010-989.

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Roy, Shrabanti, Fatemeh Hadi, and Omid Askari. "Rate Controlled Constrained-Equilibrium Simulation of Ethanol Combustion Using SVD Derived Constraints." In ASME 2019 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2019. http://dx.doi.org/10.1115/imece2019-10994.

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Abstract In this study, the fully automatable Approximate Singular Value Decomposition of the Actual Degrees of Disequilibrium (ASVDADD) method is used for combustion modeling of ethanol. Due to the importance of ethanol as one of the most common type of biofuels, modeling its reaction kinetics and chemical composition evolution during combustion is necessary. The detailed kinetic mechanism (DKM) considered here is generated by authors using reaction mechanism generator (RMG) technique and it consists of 66 species and 1031 reactions. Tracking this number of species and chemical reactions in c

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Fukumoto, Kazui, and Yoshifumi Ogami. "Simulation of H2-Air Turbulent Diffusion Flame by the Combustion Model Using Chemical Equilibrium Combined With the Eddy Dissipation Concept." In ASME 2009 Heat Transfer Summer Conference collocated with the InterPACK09 and 3rd Energy Sustainability Conferences. ASMEDC, 2009. http://dx.doi.org/10.1115/ht2009-88429.

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This research aims at developing a turbulent diffusion combustion model based on the chemical equilibrium method and chemical kinetics for simplifying complex chemical mechanisms. This paper presents a combustion model based on the chemical equilibrium method and the eddy dissipation concept (CE-EDC model); the CE-EDC model is validated by simulating a H2-air turbulent diffusion flame. In this model, the reaction rate of fuels and intermediate species is estimated by using the equations of the EDC model. Further, the reacted fuels and intermediate species are assumed to be in chemical equilibr

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Hadi, Fatemeh, Vreg Yousefian, Ehsan Sarfaraz, and Gian Paolo Beretta. "Extending Degree of Disequilibrium Analysis for Automatic Selection of Kinetic Constraints in the Rate-Controlled Constrained-Equilibrium Method." In ASME 2018 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2018. http://dx.doi.org/10.1115/imece2018-86509.

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The Rate-Controlled Constrained-Equilibrium (RCCE) is a model reduction scheme for chemical kinetics. It describes the evolution of a complex chemical system with acceptable accuracy with a number of rate controlling constraints on the associated constrained-equilibrium states of the system, much lower than the number of species in the underlying Detailed Kinetic Model (DKM). Successful approximation of the constrained-equilibrium states requires accurate identification of the constraints. One promising procedure is the fully automatable Approximate Singular Value Decomposition of the Actual D

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Han, Wei, Rachaneewan Charoenwat, and Brian H. Dennis. "Numerical Investigation of Biodiesel Production in Capillary Microreactor." In ASME 2011 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. ASMEDC, 2011. http://dx.doi.org/10.1115/detc2011-48765.

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Synthesis of biodiesel through transesterification of vegetable oil with methanol has been experimentally studied in different types of microreactors though detailed numerical simulation has not yet been presented. The capillary microreactor has the potential to greatly intensify mass transfer between immiscible fluids that would result in higher chemical reaction rates. A segmented flow pattern of oil and methanol forms within the reactor. It has been shown experimentally that the two phase flow has dramatic benefits on the intensification of mass transfer and heat transfer. Such reactors hav

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Yu, Xichong, Li Gang, Weixin Pang, and Wu Yaling. "Heat and Mass Transfer Mechanism of Gas Hydrate Development for South China Sea." In ASME 2014 33rd International Conference on Ocean, Offshore and Arctic Engineering. American Society of Mechanical Engineers, 2014. http://dx.doi.org/10.1115/omae2014-23202.

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The decomposition process of gas hydrate in sediments is actually the dynamic phase transition process of solid hydrate in sediments after absorbing heat decomposition. According to the phase equilibrium characteristics of gas hydrate, there are three basic development methods, including heating, chemical injecting and depressurization. Currently, there is no good commercial software used to simulate heat transmission and mass transfer in the gas hydrate decomposition process. So in this paper, based on typical gas hydrate sediment in South China Sea, microcosmic, mesocosmic (fractal theory) a

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Yamamoto, Namiko, Hai M. Duong, Aaron J. Schmidt, Brian L. Wardle, Dimitrios V. Papavassiliou, and Shigeo Maruyama. "Simulation of Thermal Conductivity in Fabricated Variable Volume Fraction Aligned Carbon Nanotube Polymer Composites." In ASME 2008 International Mechanical Engineering Congress and Exposition. ASMEDC, 2008. http://dx.doi.org/10.1115/imece2008-66557.

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Thermal conductivities of aligned carbon nanotube (CNT)–polymer nano-composites were estimated using the off-lattice Monte Carlo simulation. High thermal conductivity to density ratio is theoretically and experimentally recognized as one of the exceptional properties of CNTs. Aligned CNTs combined with existing advanced composites are being explored for macro-scale aerospace structures that benefit from thermal tailoring and light weight. Accurate thermal transport models within different polymer nanocomposites, and larger-scale and complexity composites, remain to be developed. The model prev

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Reports on the topic "Chemical equilibrium – Simulation methods"

1

Eisenberg, Michael. Descriptive Simulation: Combining Symbolic and Numerical Methods in the Analysis of Chemical Reaction Mechanisms. Defense Technical Information Center, 1989. http://dx.doi.org/10.21236/ada214678.

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