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 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 High Pressure Fluid Phase Equilibria written by Ulrich K Deiters and published by Elsevier. This book was released on 2023-12-01 with total page 476 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
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 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 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 2023-09-16 with total page 617 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular simulation allows researchers unique insight into the structures and interactions at play in fluids. Since publication of the first edition of Molecular Simulation of Fluids, novel developments in theory, algorithms and computer hardware have generated enormous growth in simulation capabilities. This 2nd edition has been fully updated and expanded to highlight this recent progress, encompassing both Monte Carlo and molecular dynamic techniques, and providing details of theory, algorithms and both serial and parallel implementations. Beginning with a clear introduction and review of theoretical foundations, the book goes on to explore intermolecular potentials before discussing the calculation of molecular interactions in more detail. Monte Carlo simulation and integrators for molecular dynamics are then discussed further, followed by non-equilibrium molecular dynamics and molecular simulation of ensembles and phase equilibria. The use of object-orientation is examined in detail, with working examples coded in C++. Finally, practical parallel simulation algorithms are discussed using both MPI and GPUs, with the latter coded in CUDA. Drawing on the extensive experience of its expert author, Molecular Simulation of Fluids: Theory, Algorithms, Object-Orientation, and Parallel Computing 2nd Edition is a practical, accessible guide to this complex topic for all those currently using, or interested in using, molecular simulation to study fluids. Fully updated and revised to reflect advances in the field, including new chapters on intermolecular potentials and parallel algorithms Covers the application of both MPI and GPU programming to molecular simulation Covers a wide range of simulation topics using both Monte Carlo and molecular dynamics approaches Provides access to downloadable simulation code, including GPU code using CUDA, to encourage practice and support learning
Download or read book Gas Hydrates 1 written by Daniel Broseta and published by John Wiley & Sons. This book was released on 2017-08-07 with total page 309 pages. Available in PDF, EPUB and Kindle. Book excerpt: Gas hydrates, or clathrate hydrates, are crystalline solids resembling ice, in which small (guest) molecules, typically gases, are trapped inside cavities formed by hydrogen-bonded water (host) molecules. They form and remain stable under low temperatures – often well below ambient conditions – and high pressures ranging from a few bar to hundreds of bar, depending on the guest molecule. Their presence is ubiquitous on Earth, in deep-marine sediments and in permafrost regions, as well as in outer space, on planets or comets. In addition to water, they can be synthesized with organic species as host molecules, resulting in milder stability conditions: these are referred to as semi-clathrate hydrates. Clathrate and semi-clathrate hydrates are being considered for applications as diverse as gas storage and separation, cold storage and transport and water treatment. This book is the first of two edited volumes, with chapters on the experimental and modeling tools used for characterizing and predicting the unique molecular, thermodynamic and kinetic properties of gas hydrates (Volume 1) and on gas hydrates in their natural environment and for potential industrial applications (Volume 2).
Download or read book High Pressure Fluid Phase Equilibria written by Ulrich K Deiters and published by Elsevier. This book was released on 2012-04-26 with total page 363 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book begins with an overview of the phase diagrams of fluid mixtures (fluid = liquid, gas, or supercritical state), which can show an astonishing variety when elevated pressures are taken into account; phenomena like retrograde condensation (single and double) and azeotropy (normal and double) are discussed. It then gives an introduction into the relevant thermodynamic equations for fluid mixtures, including some that are rarely found in modern textbooks, and shows how they can they be used to compute phase diagrams and related properties. This chapter gives a consistent and axiomatic approach to fluid thermodynamics; it avoids using activity coefficients. Further chapters are dedicated to solid-fluid phase equilibria and global phase diagrams (systematic search for phase diagram classes). The appendix contains numerical algorithms needed for the computations. The book thus enables the reader to create or improve computer programs for the calculation of fluid phase diagrams. introduces phase diagram classes, how to recognize them and identify their characteristic features presents rational nomenclature of binary fluid phase diagrams includes problems and solutions for self-testing, exercises or seminars
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 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 John Wiley & Sons. This book was released on 2009-09-09 with total page 576 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 Perturbation Theories for the Thermodynamic Properties of Fluids and Solids written by J. R. Solana and published by CRC Press. This book was released on 2013-03-22 with total page 408 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book, Perturbation Theories for the Thermodynamic Properties of Fluids and Solids, provides a comprehensive review of current perturbation theories—as well as integral equation theories and density functional theories—for the equilibrium thermodynamic and structural properties of classical systems. Emphasizing practical applications, the text avoids complex theoretical derivations as much as possible. It begins with discussions of the nature of intermolecular forces and simple potential models. The book also presents a summary of statistical mechanics concepts and formulae. In addition, it reviews simulation techniques, providing background for the performance analyses of theories executed throughout the text using simulation data. Chapters describe integral equation theories, theoretical approaches for hard-sphere fluid or solid systems, and perturbation theories for simple fluids and solids for monocomponent and multicomponent systems. They also cover density functional theories for inhomogeneous systems and perturbative and nonperturbative approaches to describe the structure and thermodynamics of hard-body molecular fluids. The final chapter examines several more challenging systems, such as fluids near the critical point, liquid metals, molten salts, colloids, and aqueous protein solutions. This book offers a thorough account of the available equilibrium theories for the thermodynamic and structural properties of fluids and solids, with special focus on perturbation theories, emphasizing their applications, strengths, and weaknesses. Appropriate for experienced researchers as well as postgraduate students, the text presents a wide-ranging yet detailed view and provides a useful guide to the application of the theories described.
Download or read book Thermodynamics and Phase Equilibria in Solids by Monte Carlo Simulation written by Sang Ho Lim and published by . This book was released on 1989 with total page 532 pages. Available in PDF, EPUB and Kindle. Book excerpt: The thesis is concerned with the application of Monte Carlo (MC) simulations to the equilibrium properties of solid solutions. The model chosen to represent the solid solution is that of a rigid lattice involving central pairwise interactions between near neighbour atoms. The aim is to develop techniques of particular value to the materials scientists so that MC method could be used for evaluating all the thermodynamic properties of multicomponent solid solutions and for the calculation of coherent and incoherent phase equilibria between such solutions.
Download or read book Dissertation Abstracts International written by and published by . This book was released on 2004 with total page 854 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Planets and Satellites written by Gerard Peter Kuiper and published by . This book was released on 1961 with total page 601 pages. Available in PDF, EPUB and Kindle. Book excerpt:
