Download or read book Monte Carlo Molecular Simulation of Binary Fluid phase Equilibrium Using Heterogeneous Mixing Parameters written by Suren Moodley and published by . This book was released on 2012 with total page 128 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Monte Carlo Simulation of Solid Fluid Phase Equilibria in Binary and Ternary Mixtures written by and published by . This book was released on 2003 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The objective of this research is to study the solid-fluid phase equilibria of binary and ternary mixtures using molecular simulation. Solid-fluid phase equilibria plays an important role in many chemical processes, especially crystallization. This research provides insight into the underlying phenomena that govern these processes. We first calculate complete phase diagrams, that is showing the solid, liquid, and vapor phases, for 29 binary mixtures of Lennard-Jones molecules characterized by different sets of interaction parameters using the Gibbs Duhem integration technique. The impact of including the possibility of a solid phase on the global phase behavior of such mixtures is investigated by comparing the complete phase behavior calculated by simulation to the global phase diagram calculated from a fluid-phase-only equation of state. Complete phase diagrams from each region of the global phase diagram are presented and compared with the fluid-phase-only phase behavior for the same mixture. It is found that for mixtures in which the components have greatly dissimilar critical temperatures, the presence of the solid phase significantly alters the fluid phase equilibria. In those cases, the phase behavior classification based on experimental observations should differ from that predicted by an equation of state approach. The Gibbs Duhem integration technique is then extended to calculate ternary phase diagrams at constant temperature and pressure. We calculate solid-fluid phase equilibria for ternary mixtures of Lennard-Jones molecules. The simulation parameters were selected to roughly model a mixture of two diastereomeric molecules in a solvent, where the two 'diastereomer' molecules are of similar melting point and diameter and the solvent has a considerably lower melting point and a slightly smaller diameter. The cross-species well-depth and diameter between the two diastereomers are varied to determine their impact on the phase equilibria. We find that increa.
Download or read book Monte Carlo Simulations of Complete Phase Equilibria for Binary Mixtures written by and published by . This book was released on 2000 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The objective of this thesis is to study the phase equilibria ofbinary mixtures using molecular simulation. Vapor-liquid, vapor-solid, liquid-liquid, and liquid-solid coexistence lines arecalculated for binary mixtures of Lennard-Jones spheres using MonteCarlo simulation and the Gibbs-Duhem integration technique. Completephase diagrams, i.e., showing all types equilibrium betweenvapor, liquid, and solid phases are constructed. The calculations presented in this thesismark the first time that molecular simulation hasbeen used to obtain phase diagrams describing all types of equilibriabetween vapor, liquid, and solid phases. We present complete phase diagrams for binary Lennard-Jones mixtureswith diameter ratios ranging from 0.85 to 0.95 and attractivewell-depth ratios ranging from 0.45 to 1.6, at reduced pressuresranging from 0.002 to 0.1. The Lorentz-Berthelot combining rules areused to calculate the cross-species interaction parameters. Wesystematically explore how the complete phase diagrams change as afunction of the diameter ratio, well-depth ratio, binaryinteraction parameter, and system pressure. We first calculate complete phase diagrams for several binary mixtures at a single pressure and find that for well-depth ratios of unity (equal attractions among species) there is no interference between the vapor-liquid and solid-liquid coexistence regions. As the well-depth ratio increases or decreases from unity, the vapor-liquid and solid-liquid phase envelopes widen and interfere with each other, leading to the appearance of a solid-vapor coexistence region. For diameter ratios of 0.95, the solid-liquid lines have a shape characteristic of a solid solution (with or without a minimum melting temperature); as the diameter ratio decreases the solid-liquid lines fall to lower temperatures until they eventually drop below the solid-solid coexistence region, resulting in either a eutectic or peritectic three-phase line. We then vary the binary interaction parameter in th.
Download or read book Monte Carlo Simulation of Solid fluid Phase Equilibria in Binary and Ternary Mixtures written by Brian Christopher Attwood and published by . This book was released on 2003 with total page 157 pages. Available in PDF, EPUB and Kindle. Book excerpt: Keywords: phase equilibria, molecular simulation.
Download or read book Monte Carlo Simulation of Mixture Phase Behavior written by Jeffrey Joseph Potoff and published by . This book was released on 1999 with total page 258 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Monte Carlo Simulations of Complete Phase Equilibria for Binary Mixtures written by Monica Renee Hitchcock and published by . This book was released on 2000 with total page 224 pages. Available in PDF, EPUB and Kindle. Book excerpt: Keywords: Phase equilibria, Molecular simulation, Lennard-Jones.
Download or read book Liquid liquid Equilibria in Binary Systems written by and published by . This book was released on 1992 with total page 9 pages. Available in PDF, EPUB and Kindle. Book excerpt: Monte-Carlo simulations of a lattice model for incompressible monomer/r-mer mixtures are used to obtain accurate results for the configurational energy of mixing. Based on simulation results, the energy of mixing is correlated as a function of temperature and composition using an empirical expression. The configurational Helmholtz energy is obtained upon using the Gibbs-Helmholtz equation with Guggenheim's athermal entropy of mixing as boundary condition. Since Monte-Carlo simulations give essentially exact results for the lattice model, the effects of nonrandom mixing on the configurational thermodynamic properties of a binary mixture can be determined. The expression generated here produces coexistence curves that are more accurate than those from other models, especially near the critical region.
Download or read book Molecular Simulation of Fluids written by Richard J. Sadus and published by Elsevier. This book was released on 2002-05-17 with total page 644 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this book is to examine some of the important aspects of recent progress in the use of molecular simulation for investigating fluids. It encompasses both Monte Carlo and molecular dynamic techniques providing details of theory, algorithms and implementation.
Download or read book Molecular Simulation and Industrial Applications written by Keith E. Gubbins and published by Taylor & Francis. This book was released on 1996 with total page 568 pages. Available in PDF, EPUB and Kindle. Book excerpt: First published in 2004. Routledge is an imprint of Taylor & Francis, an informa company.
Download or read book Monte Carlo Simulation for Tunable Solvents and Reversed Phase Liquid Chromatography written by Ling Zhang and published by . This book was released on 2006 with total page 380 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Monte Carlo Methods in Chemical Physics written by David M. Ferguson and published by Wiley-Interscience. This book was released on 1999 with total page 584 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Download or read book Introduction to Practice of Molecular Simulation written by Akira Satoh and published by Elsevier. This book was released on 2010-12-17 with total page 333 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents the most important and main concepts of the molecular and microsimulation techniques. It enables readers to improve their skills in developing simulation programs by providing physical problems and sample simulation programs for them to use. Provides tools to develop skills in developing simulations programs Includes sample simulation programs for the reader to use Appendix explains Fortran and C languages in simple terms to allow the non-expert to use them
Download or read book A Guide to Monte Carlo Simulations in Statistical Physics written by David P. Landau and published by Cambridge University Press. This book was released on 2009-09-10 with total page 489 pages. Available in PDF, EPUB and Kindle. Book excerpt: Dealing with all aspects of Monte Carlo simulation of complex physical systems encountered in condensed-matter physics and statistical mechanics, this book provides an introduction to computer simulations in physics. This edition now contains material describing powerful new algorithms that have appeared since the previous edition was published, and highlights recent technical advances and key applications that these algorithms now make possible. Updates also include several new sections and a chapter on the use of Monte Carlo simulations of biological molecules. Throughout the book there are many applications, examples, recipes, case studies, and exercises to help the reader understand the material. It is ideal for graduate students and researchers, both in academia and industry, who want to learn techniques that have become a third tool of physical science, complementing experiment and analytical theory.
Download or read book Applications of the Monte Carlo Method in Statistical Physics written by K. Binder and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 321 pages. Available in PDF, EPUB and Kindle. Book excerpt: Monte Carlo computer simulations are now a standard tool in scientific fields such as condensed-matter physics, including surface-physics and applied-physics problems (metallurgy, diffusion, and segregation, etc. ), chemical physics, including studies of solutions, chemical reactions, polymer statistics, etc. , and field theory. With the increasing ability of this method to deal with quantum-mechanical problems such as quantum spin systems or many-fermion problems, it will become useful for other questions in the fields of elementary-particle and nuclear physics as well. The large number of recent publications dealing either with applications or further development of some aspects of this method is a clear indication that the scientific community has realized the power and versatility of Monte Carlo simula tions, as well as of related simulation techniques such as "molecular dynamics" and "Langevin dynamics," which are only briefly mentioned in the present book. With the increasing availability of recent very-high-speed general-purpose computers, many problems become tractable which have so far escaped satisfactory treatment due to prac tical limitations (too small systems had to be chosen, or too short averaging times had to be used). While this approach is admittedly rather expensive, two cheaper alternatives have become available, too: (i) array or vector processors specifical ly suited for wide classes of simulation purposes; (ii) special purpose processors, which are built for a more specific class of problems or, in the extreme case, for the simulation of one single model system.
Download or read book Molecular Thermodynamics of Liquid liquid Equilibria in Polymer Mixtures written by Stephen Mark Lambert and published by . This book was released on 1995 with total page 566 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book A Guide to Monte Carlo Simulations in Statistical Physics written by David P. Landau and published by Cambridge University Press. This book was released on 2000-08-17 with total page 402 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book describes all aspects of Monte Carlo simulation of complex physical systems encountered in condensed-matter physics and statistical mechanics, as well as in related fields, such as polymer science and lattice gauge theory. The authors give a succinct overview of simple sampling methods and develop the importance sampling method. In addition they introduce quantum Monte Carlo methods, aspects of simulations of growth phenomena and other systems far from equilibrium, and the Monte Carlo Renormalization Group approach to critical phenomena. The book includes many applications, examples, and current references, and exercises to help the reader.
Download or read book Phase Equilibria of Diatomic Lennard Jones Molecules Using Monte Carlo Simulation written by Aysa Lamia Galbraith and published by . This book was released on 2006 with total page 118 pages. Available in PDF, EPUB and Kindle. Book excerpt: Keywords: Lennard-Jones molecules, Monte Carlo simulations, free energy calculations, Gibbs-Duhem integration, phase diagrams.
