Download or read book Molecular Thermodynamics of Fluid Phase Equilibria written by John M. Prausnitz and published by Pearson Education. This book was released on 1998-10-22 with total page 1150 pages. Available in PDF, EPUB and Kindle. Book excerpt: The classic guide to mixtures, completely updated with new models, theories, examples, and data. Efficient separation operations and many other chemical processes depend upon a thorough understanding of the properties of gaseous and liquid mixtures. Molecular Thermodynamics of Fluid-Phase Equilibria, Third Edition is a systematic, practical guide to interpreting, correlating, and predicting thermodynamic properties used in mixture-related phase-equilibrium calculations. Completely updated, this edition reflects the growing maturity of techniques grounded in applied statistical thermodynamics and molecular simulation, while relying on classical thermodynamics, molecular physics, and physical chemistry wherever these fields offer superior solutions. Detailed new coverage includes: Techniques for improving separation processes and making them more environmentally friendly. Theoretical concepts enabling the description and interpretation of solution properties. New models, notably the lattice-fluid and statistical associated-fluid theories. Polymer solutions, including gas-polymer equilibria, polymer blends, membranes, and gels. Electrolyte solutions, including semi-empirical models for solutions containing salts or volatile electrolytes. Coverage also includes: fundamentals of classical thermodynamics of phase equilibria; thermodynamic properties from volumetric data; intermolecular forces; fugacities in gas and liquid mixtures; solubilities of gases and solids in liquids; high-pressure phase equilibria; virial coefficients for quantum gases; and much more. Throughout, Molecular Thermodynamics of Fluid-Phase Equilibria strikes a perfect balance between empirical techniques and theory, and is replete with useful examples and experimental data. More than ever, it is the essential resource for engineers, chemists, and other professionals working with mixtures and related processes.
Download or read book Understanding Molecular Simulation written by Daan Frenkel and published by Elsevier. This book was released on 2001-10-19 with total page 661 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: - Transition path sampling and diffusive barrier crossing to simulaterare events - Dissipative particle dynamic as a course-grained simulation technique - Novel schemes to compute the long-ranged forces - Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations - Multiple-time step algorithms as an alternative for constraints - Defects in solids - The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules - Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.
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 Phase Equilibrium Engineering written by Esteban Alberto Brignole and published by Newnes. This book was released on 2013-04-02 with total page 347 pages. Available in PDF, EPUB and Kindle. Book excerpt: Traditionally, the teaching of phase equilibria emphasizes the relationships between the thermodynamic variables of each phase in equilibrium rather than its engineering applications. This book changes the focus from the use of thermodynamics relationships to compute phase equilibria to the design and control of the phase conditions that a process needs. Phase Equilibrium Engineering presents a systematic study and application of phase equilibrium tools to the development of chemical processes. The thermodynamic modeling of mixtures for process development, synthesis, simulation, design and optimization is analyzed. The relation between the mixture molecular properties, the selection of the thermodynamic model and the process technology that could be applied are discussed. A classification of mixtures, separation process, thermodynamic models and technologies is presented to guide the engineer in the world of separation processes. The phase condition required for a given reacting system is studied at subcritical and supercritical conditions. The four cardinal points of phase equilibrium engineering are: the chemical plant or process, the laboratory, the modeling of phase equilibria and the simulator. The harmonization of all these components to obtain a better design or operation is the ultimate goal of phase equilibrium engineering. - Methodologies are discussed using relevant industrial examples - The molecular nature and composition of the process mixture is given a key role in process decisions - Phase equilibrium diagrams are used as a drawing board for process implementation
Download or read book Molecular Dynamics written by Perla Balbuena and published by Elsevier. This book was released on 1999-04-22 with total page 971 pages. Available in PDF, EPUB and Kindle. Book excerpt: The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD).Features of this book:• Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD• Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers• Provides chemical reactions, interfaces, catalysis, surface phenomena and solidsAlthough the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.
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 Molecular Dynamics Simulation written by Giovanni Ciccotti and published by MDPI. This book was released on 2018-10-08 with total page 627 pages. Available in PDF, EPUB and Kindle. Book excerpt: Printed Edition of the Special Issue Published in Entropy
Download or read book Modelling Phase Equilibria written by Stanislaw Malanowski and published by John Wiley & Sons. This book was released on 1992-05-29 with total page 338 pages. Available in PDF, EPUB and Kindle. Book excerpt: Presents a rigorous development of thermodynamic laws of phase equilibria beginning with fundamental principles, accompanied by a short description of the mathematics vital to a clear understanding of basic concepts as well as the practical methods used to calculate phase equilibria. Offers excellent explanations of well-established thermodynamic tools and novel, state-of-the-art techniques representing real fluid behavior. Models covered are relevant to the modeling of nonelectrolyte mixtures over wide ranges of pressure, temperature, composition and molecular diversity.
Download or read book Molecular Simulation Studies on Thermophysical Properties written by Gabriele Raabe and published by Springer. This book was released on 2017-02-17 with total page 324 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book discusses the fundamentals of molecular simulation, starting with the basics of statistical mechanics and providing introductions to Monte Carlo and molecular dynamics simulation techniques. It also offers an overview of force-field models for molecular simulations and their parameterization, with a discussion of specific aspects. The book then summarizes the available know-how for analyzing molecular simulation outputs to derive information on thermophysical and structural properties. Both the force-field modeling and the analysis of simulation outputs are illustrated by various examples. Simulation studies on recently introduced HFO compounds as working fluids for different technical applications demonstrate the value of molecular simulations in providing predictions for poorly understood compounds and gaining a molecular-level understanding of their properties. This book will prove a valuable resource to researchers and students alike.
Download or read book Treatment and Recycling of Spent Nuclear Fuel written by Jean-François Parisot and published by . This book was released on 2008 with total page 188 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book A Portrait of State of the Art Research at the Technical University of Lisbon written by Manuel Seabra Pereira and published by Springer Science & Business Media. This book was released on 2007-11-24 with total page 605 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book celebrates the 75th anniversary of The Technical University of Lisbon (UTL). It provides a compelling picture of current state-of-art research at UTL. It contains the edited version of the invited lectures from a two day Symposium and brings together a comprehensive summary of high quality research contributions across basic and applied sciences. A broad spectrum of topics is covered reflecting UTL’s worldwide recognition.
Download or read book Chemical Thermodynamics for Process Simulation written by Jürgen Gmehling and published by John Wiley & Sons. This book was released on 2019-06-10 with total page 819 pages. Available in PDF, EPUB and Kindle. Book excerpt: The only textbook that applies thermodynamics to real-world process engineering problems This must-read for advanced students and professionals alike is the first book to demonstrate how chemical thermodynamics work in the real world by applying them to actual engineering examples. It also discusses the advantages and disadvantages of the particular models and procedures, and explains the most important models that are applied in process industry. All the topics are illustrated with examples that are closely related to practical process simulation problems. At the end of each chapter, additional calculation examples are given to enable readers to extend their comprehension. Chemical Thermodynamics for Process Simulation instructs on the behavior of fluids for pure fluids, describing the main types of equations of state and their abilities. It discusses the various quantities of interest in process simulation, their correlation, and prediction in detail. Chapters look at the important terms for the description of the thermodynamics of mixtures; the most important models and routes for phase equilibrium calculation; models which are applicable to a wide variety of non-electrolyte systems; membrane processes; polymer thermodynamics; enthalpy of reaction; chemical equilibria, and more. -Explains thermodynamic fundamentals used in process simulation with solved examples -Includes new chapters about modern measurement techniques, retrograde condensation, and simultaneous description of chemical equilibrium -Comprises numerous solved examples, which simplify the understanding of the often complex calculation procedures, and discusses advantages and disadvantages of models and procedures -Includes estimation methods for thermophysical properties and phase equilibria thermodynamics of alternative separation processes -Supplemented with MathCAD-sheets and DDBST programs for readers to reproduce the examples Chemical Thermodynamics for Process Simulation is an ideal resource for those working in the fields of process development, process synthesis, or process optimization, and an excellent book for students in the engineering sciences.
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 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 Free Energy Calculations written by Christophe Chipot and published by Springer Science & Business Media. This book was released on 2007-01-15 with total page 528 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume offers a coherent account of the concepts that underlie different approaches devised for the determination of free energies. It provides insight into the theoretical and computational foundations of the subject and presents relevant applications from molecular-level modeling and simulations of chemical and biological systems. The book is aimed at a broad readership of graduate students and researchers.
Download or read book Computer Simulation in Chemical Physics written by M.P. Allen and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 522 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer Simulation in Chemical Physics contains the proceedings of a NATO Advanced Study Institute held at CORISA, Alghero, Sardinia, in September 1992. In the five years that have elapsed since the field was last summarized there have been a number of remarkable advances which have significantly expanded the scope of the methods. Good examples are the Car--Parrinello method, which allows the study of materials with itinerant electrons; the Gibbs technique for the direct simulation of liquid--vapor phase equilibria; the transfer of scaling concepts from simulations of spin models to more complex systems; and the development of the configurational--biased Monte-Carlo methods for studying dense polymers. The field has also been stimulated by an enormous increase in available computing power and the provision of new software. All these exciting developments, an more, are discussed in an accessible way here, making the book indispensable reading for graduate students and research scientists in both academic and industrial settings.
Download or read book Free Energy Calculations written by Christophe Chipot and published by Springer Science & Business Media. This book was released on 2007-01-08 with total page 528 pages. Available in PDF, EPUB and Kindle. Book excerpt: Free energy constitutes the most important thermodynamic quantity to understand how chemical species recognize each other, associate or react. Examples of problems in which knowledge of the underlying free energy behaviour is required, include conformational equilibria and molecular association, partitioning between immiscible liquids, receptor-drug interaction, protein-protein and protein-DNA association, and protein stability. This volume sets out to present a coherent and comprehensive account of the concepts that underlie different approaches devised for the determination of free energies. The reader will gain the necessary insight into the theoretical and computational foundations of the subject and will be presented with relevant applications from molecular-level modelling and simulations of chemical and biological systems. Both formally accurate and approximate methods are covered using both classical and quantum mechanical descriptions. A central theme of the book is that the wide variety of free energy calculation techniques available today can be understood as different implementations of a few basic principles. The book is aimed at a broad readership of graduate students and researchers having a background in chemistry, physics, engineering and physical biology.
