Molecular Simulation of Fluids
Title | Molecular Simulation of Fluids PDF eBook |
Author | Richard J. Sadus |
Publisher | Elsevier |
Pages | 644 |
Release | 2002-05-17 |
Genre | Computers |
ISBN | 9780444510822 |
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.
Molecular Simulation of Fluids
Title | Molecular Simulation of Fluids PDF eBook |
Author | Richard J. Sadus |
Publisher | Elsevier |
Pages | 617 |
Release | 2023-09-16 |
Genre | Science |
ISBN | 0323910556 |
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
Computer Simulation of Liquids
Title | Computer Simulation of Liquids PDF eBook |
Author | M. P. Allen |
Publisher | Oxford University Press |
Pages | 412 |
Release | 1989 |
Genre | Computers |
ISBN | 9780198556459 |
Computer simulation is an essential tool in studying the chemistry and physics of liquids. Simulations allow us to develop models and to test them against experimental data. This book is an introduction and practical guide to the molecular dynamics and Monte Carlo methods.
Molecular Simulation Studies on Thermophysical Properties
Title | Molecular Simulation Studies on Thermophysical Properties PDF eBook |
Author | Gabriele Raabe |
Publisher | Springer |
Pages | 324 |
Release | 2017-02-17 |
Genre | Science |
ISBN | 9811035458 |
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.
The Liquid State
Title | The Liquid State PDF eBook |
Author | David M. Heyes |
Publisher | John Wiley & Sons |
Pages | 272 |
Release | 1998 |
Genre | Science |
ISBN |
Topics covered include basic theory, procedural aspects of implementation of basic equations on the computer and a review of recent applications in emerging areas of research.
The Art of Molecular Dynamics Simulation
Title | The Art of Molecular Dynamics Simulation PDF eBook |
Author | D. C. Rapaport |
Publisher | Cambridge University Press |
Pages | 568 |
Release | 2004-04 |
Genre | Science |
ISBN | 9780521825689 |
First time paperback of successful physics monograph. Copyright © Libri GmbH. All rights reserved.
Molecular Dynamics
Title | Molecular Dynamics PDF eBook |
Author | Perla Balbuena |
Publisher | Elsevier |
Pages | 971 |
Release | 1999-04-22 |
Genre | Science |
ISBN | 0080536840 |
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 solids Although 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.