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Author: Marcus G. Martin
Publisher:
ISBN:
Category : Chemical engineering
Languages : en
Pages : 2
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Author: Marcus G. Martin
Publisher:
ISBN:
Category : Chemical engineering
Languages : en
Pages : 2
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Book Description
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 12
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The general objective of this project is the investigation of phase equilibria for complex fluids using a novel methodology, Monte Carlo simulation in the Gibbs ensemble. The methodology enables the direct determination of the properties of two coexisting fluid phases (e.g. a liquid at equilibrium with its vapor) from a single computer experiment, and is applicable to multicomponent systems with arbitrary equilibrium constraints imposed. The specific goals of this work are to adapt the Gibbs technique to (a) highly asymmetric mixtures with large differences in size and potential energies of interaction (b) chain molecules and (c) ionic systems. Significant progress has been made in all three areas. In this paper, we will briefly describe the progress made in each area, using the same numbering scheme for the tasks as in the original proposal.
Author:
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ISBN:
Category :
Languages : en
Pages : 12
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Objective is to develop molecular simulation techniques for phase equilibria in complex systems. The Gibbs ensemble Monte Carlo method was extended to obtain phase diagrams for highly asymmetric and ionic fluids. The modified Widom test particle technique was developed for chemical potentials of long polymeric molecules, and preliminary calculations of phase behavior of simple model homopolymers were performed.
Author: David M. Ferguson
Publisher: John Wiley & Sons
ISBN: 0470142170
Category : Science
Languages : en
Pages : 576
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In Monte Carlo Methods in Chemical Physics: An Introduction to the Monte Carlo Method for Particle Simulations J. Ilja Siepmann Random Number Generators for Parallel Applications Ashok Srinivasan, David M. Ceperley and Michael Mascagni Between Classical and Quantum Monte Carlo Methods: "Variational" QMC Dario Bressanini and Peter J. Reynolds Monte Carlo Eigenvalue Methods in Quantum Mechanics and Statistical Mechanics M. P. Nightingale and C.J. Umrigar Adaptive Path-Integral Monte Carlo Methods for Accurate Computation of Molecular Thermodynamic Properties Robert Q. Topper Monte Carlo Sampling for Classical Trajectory Simulations Gilles H. Peslherbe Haobin Wang and William L. Hase Monte Carlo Approaches to the Protein Folding Problem Jeffrey Skolnick and Andrzej Kolinski Entropy Sampling Monte Carlo for Polypeptides and Proteins Harold A. Scheraga and Minh-Hong Hao Macrostate Dissection of Thermodynamic Monte Carlo Integrals Bruce W. Church, Alex Ulitsky, and David Shalloway Simulated Annealing-Optimal Histogram Methods David M. Ferguson and David G. Garrett Monte Carlo Methods for Polymeric Systems Juan J. de Pablo and Fernando A. Escobedo Thermodynamic-Scaling Methods in Monte Carlo and Their Application to Phase Equilibria John Valleau Semigrand Canonical Monte Carlo Simulation: Integration Along Coexistence Lines David A. Kofke Monte Carlo Methods for Simulating Phase Equilibria of Complex Fluids J. Ilja Siepmann Reactive Canonical Monte Carlo J. Karl Johnson New Monte Carlo Algorithms for Classical Spin Systems G. T. Barkema and M.E.J. Newman
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 11
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Author: Ulrich K Deiters
Publisher: Elsevier
ISBN: 044313281X
Category : Science
Languages : en
Pages : 476
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Book Description
High pressures play a more and more important role in modern technology. Examples are the supercritical fluid extraction of medical drugs and dyes from biological material, the handling of compressed or liquefied gases (including natural gas or hydrogen), the operation of modern thermal power plants, or various technical processes for controlled particle formation. High-Pressure Fluid Phase Equilibria, Second Edition enables understanding of the complicated phase behaviour that fluid or fluid mixtures (liquids, gases, or supercritical phases) can exhibit at elevated pressures. The underlying thermodynamic equations are explained, and robust algorithms for the computation of such equilibria (including solid–fluid equilibria) are proposed. Since the publication of the first edition of this book there have been many new developments, for instance differential equation methods for the computation of phase equilibria, accurate numerical differentiation, high-precision equations of state (e.g., the GERG model). Moreover, more detail and explanation has been added on important topics that were only briefly examined in the original book to better assist the reader, such as expansion processes and chemical reactions). The book remains invaluable as a single resource for grasping the intricacies of fluid phase behaviour. It enables readers to write or improve their own computer programs for the calculation of phase equilibria. It will appeal to graduate students of chemical engineering and university research staff involved in chemical engineering of supercritical fluids or the physical chemistry of fluids; the book can also serve as the basis of lectures or advanced students’ seminars. Comprehensively presents the complex world of phase equilibria (binary and ternary) and the various methods for computing phase equilibria, whilst carefully considering the relevant pressure and temperature ranges Introduces phase diagram classes, how to recognize them, and how to identify their characteristic features Presents rational nomenclature of binary fluid phase diagrams Includes problems and solutions for self-testing, exercises, or seminars New to this Edition: Presentation of the phase equilibria models is extended and expanded There are now more descriptions on more equations of state, especially the PCSAFT EoS Features new chapter on nonisothermal applications and chemically reactive systems and extensive updates and additions to all existing chapters
Author: Feng Cao
Publisher:
ISBN:
Category :
Languages : en
Pages : 200
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Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 13
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Book Description
The general area of this project was the development and application of novel molecular simulation methods for prediction of thermodynamic and structural properties of complex polymeric, surfactant and ionic fluids. Over this project period, we have made considerable progress in developing novel algorithms to meet the computational challenges presented by the strong or long-range interactions in these systems and have generated data for well-defined mod-els that can be used to test theories and compare to experimental data. Overall, 42 archival papers and many invited and contributed presentations and lectures have been based on work supported by this project. 6 PhD, 1 M.S. and 2 postdoctoral students have been associated with this work, as listed in the body of the report.
Author:
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Category :
Languages : en
Pages :
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The general area of this project is the development and application of molecular simulation methods for prediction of equilibrium properties of complex fluids. In the most recent project period, we focused on polar/ionic and surfactant systems. We have made considerable progress in developing novel algorithms to meet the computational challenges presented by the strong interactions in these systems, and have generated data for well-defined models that can be used to test theories and compare to experimental data.
Author: Brian Christopher Attwood
Publisher:
ISBN:
Category :
Languages : en
Pages : 157
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Book Description
Keywords: phase equilibria, molecular simulation.
