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Author: Richard J. Sadus
Publisher: Elsevier
ISBN: 9780444510822
Category : Computers
Languages : en
Pages : 644
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Book Description
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.
Author: Richard J. Sadus
Publisher: Elsevier
ISBN: 9780444510822
Category : Computers
Languages : en
Pages : 644
Get Book Here
Book Description
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.
Author: Richard J. Sadus
Publisher: Elsevier
ISBN: 0323910556
Category : Science
Languages : en
Pages : 617
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Book Description
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
Author: Marc Baus
Publisher: Springer Science & Business Media
ISBN: 9401100659
Category : Science
Languages : en
Pages : 669
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Book Description
Observation, Prediction and Simulation of Phase Transitions in Complex Fluids presents an overview of the phase transitions that occur in a variety of soft-matter systems: colloidal suspensions of spherical or rod-like particles and their mixtures, directed polymers and polymer blends, colloid--polymer mixtures, and liquid-forming mesogens. This modern and fascinating branch of condensed matter physics is presented from three complementary viewpoints. The first section, written by experimentalists, emphasises the observation of basic phenomena (by light scattering, for example). The second section, written by theoreticians, focuses on the necessary theoretical tools (density functional theory, path integrals, free energy expansions). The third section is devoted to the results of modern simulation techniques (Gibbs ensemble, free energy calculations, configurational bias Monte Carlo). The interplay between the disciplines is clearly illustrated. For all those interested in modern research in equilibrium statistical mechanics.
Author: Daan Frenkel
Publisher: Elsevier
ISBN: 0080519989
Category : Science
Languages : en
Pages : 661
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Book Description
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.
Author: Gabriele Raabe
Publisher: Springer
ISBN: 9811035458
Category : Science
Languages : en
Pages : 324
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Book Description
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.
Author: Thorsten Schnabel
Publisher: Logos Verlag Berlin GmbH
ISBN: 3832519459
Category :
Languages : en
Pages : 174
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Book Description
Author: Philippe Ungerer
Publisher: Editions TECHNIP
ISBN: 9782710808589
Category : Business & Economics
Languages : en
Pages : 318
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Book Description
Molecular simulation is an emerging technology for determining the properties of many systems that are of interest to the oil and gas industry, and more generally to the chemical industry. Based on a universally accepted theoretical background, molecular simulation accounts for the precise structure of molecules in evaluating their interactions. Taking advantage of the availability of powerful computers at moderate cost, molecular simulation is now providing reliable predictions in many cases where classical methods (such as equations of state or group contribution methods) have limited prediction capabilities. This is particularly useful for designing processes involving toxic components, extreme pressure conditions, or adsorption selectivity in microporous adsorbents. Molecular simulation moreover provides a detailed understanding of system behaviour. As illustrated by their award from the American Institute of Chemical Engineers for the best overall performance at the Fluid Simulation Challenge 2004, the authors are recognized experts in Monte Carlo simulation techniques, which they use to address equilibrium properties. This book presents these techniques in sufficient detail for readers to understand how simulation works, and describes many applications for industrially relevant problems. The book is primarily dedicated to chemical engineers who are not yet conversant with molecular simulation techniques. In addition, specialists in molecular simulation will be interested in the large scope of applications presented (including fluid properties, fluid phase equilibria, adsorption in zeolites, etc.).Contents: 1. Introduction. 2. Basics of Molecular Simulation. 3. Fluid Phase Equilibria and Fluid Properties. 4. Adsorption. 5. Conclusion and Perspectives. Appendix
Author: Billy D. Todd
Publisher: Cambridge University Press
ISBN: 0521190096
Category : Science
Languages : en
Pages : 371
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Book Description
This coherent collection of theory, algorithms, and illustrative results presents the field of nonequilibrium molecular dynamics in detail.
Author: Jan C. Aurich
Publisher: Springer Nature
ISBN: 3031357795
Category : Technology & Engineering
Languages : en
Pages : 305
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Book Description
This is an open access book reporting the results of nine years research of the International Research Training Group (IRTG) 2057, funded by the German Research Foundation (DFG). The IRTG is a joint venture between the TU Kaiserslautern, the University of California Berkeley, and University of California Davis. The book is content-driven mainly by two disciplines: engineering and computer science. Through the application of scientific knowledge and advanced computer-based methods in conjunction with physical models on a level unrealized in the past, technologies and methods are promoted, which can be used for planning and optimization of manufacturing systems and processes. As a result, fundamental understanding as well as extensive systems, tools and computational algorithms, which significantly improve the integration of advanced computational methods for solving problems of manufacturing systems and processes will be available. This open access book is of interest to any researcher dealing with process and factory planning in manufacturing, like for cutting and additive manufacturing.
Author: Esteban Alberto Brignole
Publisher: Newnes
ISBN: 044459471X
Category : Technology & Engineering
Languages : en
Pages : 347
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Book Description
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
