Molecular Simulation Of Fluids

Author : Richard J. Sadus
Publisher : Elsevier
Page : 617 pages
File Size : 45,5 Mb
Release : 2023-09-16
Category : Science
ISBN : 9780323910552

Get Book

Molecular Simulation of Fluids by Richard J. Sadus Pdf

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 : M. P. Allen,D. J. Tildesley
Publisher : Oxford University Press
Page : 412 pages
File Size : 41,6 Mb
Release : 1989
Category : Computers
ISBN : 0198556454

Get Book

Computer Simulation of Liquids by M. P. Allen,D. J. Tildesley Pdf

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.

Author : Gabriele Raabe
Publisher : Springer
Page : 306 pages
File Size : 43,5 Mb
Release : 2017-02-17
Category : Science
ISBN : 9789811035456

Get Book

Molecular Simulation Studies on Thermophysical Properties by Gabriele Raabe Pdf

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 : M. P. Allen,Dominic J. Tildesley,D. J. Tildesley
Publisher : Oxford University Press
Page : 641 pages
File Size : 43,7 Mb
Release : 2017
Category : Computers
ISBN : 9780198803195

Get Book

Computer Simulation of Liquids by M. P. Allen,Dominic J. Tildesley,D. J. Tildesley Pdf

A first in its field, this book is both an introduction to computer simulation of liquids for upper level undergraduates and a how-to guide for specialists. The authors discuss the latest simulation techniques of molecular dynamics and the Monte Carlo methods as well as how to avoid common programming pitfalls. Theoretical concepts and practical programming advice are amply reinforced with examples of computer simulation in action and samples of Fortran code. The authors have also included a wide selection of programs and routines on microfiche to aid chemists, physicists, chemical engineers, and computer scientists, as well as graduate and advanced students in chemistry.

Author : Keith E. Gubbins,Nick Quirke
Publisher : Taylor & Francis
Page : 568 pages
File Size : 45,7 Mb
Release : 1996
Category : Molecules
ISBN : 9056990055

Get Book

Molecular Simulation and Industrial Applications by Keith E. Gubbins,Nick Quirke Pdf

First published in 2004. Routledge is an imprint of Taylor & Francis, an informa company.

Author : D. C. Rapaport
Publisher : Cambridge University Press
Page : 568 pages
File Size : 43,6 Mb
Release : 2004-04
Category : Science
ISBN : 0521825687

Get Book

The Art of Molecular Dynamics Simulation by D. C. Rapaport Pdf

First time paperback of successful physics monograph. Copyright © Libri GmbH. All rights reserved.

Author : Iain D. Boyd,Thomas E. Schwartzentruber
Publisher : Cambridge University Press
Page : 383 pages
File Size : 52,7 Mb
Release : 2017-03-23
Category : Technology & Engineering
ISBN : 9781107073449

Get Book

Nonequilibrium Gas Dynamics and Molecular Simulation by Iain D. Boyd,Thomas E. Schwartzentruber Pdf

7.1 Introduction -- 7.2 Rotational Energy Exchange Models -- 7.2.1 Constant Collision Number -- 7.2.2 The Parker Model -- 7.2.3 Variable Probability Exchange Model of Boyd -- 7.2.4 Nonequilibrium Direction Dependent Model -- 7.2.5 Model Results -- 7.3 Vibrational Energy Exchange Models -- 7.3.1 Constant Collision Number -- 7.3.2 The Millikan-White Model -- 7.3.3 Quantized Treatment for Vibration -- 7.3.4 Model Results -- 7.4 Dissociation Chemical Reactions -- 7.4.1 Total Collision Energy Model -- 7.4.2 Redistribution of Energy Following a Dissociation Reaction -- 7.4.3 Vibrationally Favored Dissociation Model -- 7.5 General Chemical Reactions -- 7.5.1 Reaction Rates and Equilibrium Constant -- 7.5.2 Backward Reaction Rates in DSMC -- 7.5.3 Three-Body Recombination Reactions -- 7.5.4 Post-Reaction Energy Redistribution and General Implementation -- 7.5.5 DSMC Solutions for Reacting Flows -- 7.6 Summary -- Appendix A: Generating Particle Properties -- Appendix B: Collisional Quantities -- Appendix C: Determining Post-Collision Velocities -- Appendix D: Macroscopic Properties -- Appendix E: Common Integrals -- References -- Index

Author : David M. Heyes
Publisher : John Wiley & Sons
Page : 272 pages
File Size : 41,7 Mb
Release : 1998
Category : Science
ISBN : UOM:39015039901684

Get Book

The Liquid State by David M. Heyes Pdf

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.

Author : Philippe Ungerer
Publisher : Unknown
Page : 295 pages
File Size : 47,9 Mb
Release : 2005
Category : Adsorption
ISBN : 1621987760

Get Book

Applications of Molecular Simulation in the Oil and Gas Industry by Philippe Ungerer Pdf

Annotation 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,Peter J. Daivis
Publisher : Cambridge University Press
Page : 371 pages
File Size : 52,6 Mb
Release : 2017-03-10
Category : Science
ISBN : 9780521190091

Get Book

Nonequilibrium Molecular Dynamics by Billy D. Todd,Peter J. Daivis Pdf

This coherent collection of theory, algorithms, and illustrative results presents the field of nonequilibrium molecular dynamics in detail.

Author : Perla Balbuena,Jorge M. Seminario
Publisher : Elsevier
Page : 971 pages
File Size : 51,8 Mb
Release : 1999-04-22
Category : Science
ISBN : 9780080536842

Get Book

Molecular Dynamics by Perla Balbuena,Jorge M. Seminario Pdf

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.

Author : Steffen Köhler
Publisher : Unknown
Page : 0 pages
File Size : 43,6 Mb
Release : 2021
Category : Molecular dynamics
ISBN : 1536194662

Get Book

Advances in Molecular Dynamics Simulations Research by Steffen Köhler Pdf

"This work presents three chapters, each of which detail a recent advancement in the field of molecular dynamics simulations research. Chapter One describes the molecular dynamics method to simulate the transport processes in nanofluids and the molecular dynamics simulation of transport processes in confined conditions and in nanochannels in particular. Chapter Two provides a comprehensive review on the investigations into the nanoscopic deformation mechanisms of silicon carbide (SiC) and potassium dihydrogen phosphate (KDP) crystals using molecular dynamics simulations under various mechanical loading conditions. Chapter Three reports the effects of pressures applied during rapid solidification of local structures formed in the glassy NiTi alloy based on molecular dynamics simulation results"--

Author : Thorsten Schnabel
Publisher : Logos Verlag Berlin GmbH
Page : 174 pages
File Size : 48,6 Mb
Release : 2008
Category : Electronic
ISBN : 9783832519452

Get Book

Molecular Modeling and Simulation of Hydrogen Bonding Pure Fluids and Mixtures by Thorsten Schnabel Pdf

Author : Christopher G. Gray,Keith E. Gubbins,Christopher G. Joslin
Publisher : Oxford University Press
Page : 785 pages
File Size : 44,9 Mb
Release : 2011-10-13
Category : Science
ISBN : 9780191004872

Get Book

Theory of Molecular Fluids by Christopher G. Gray,Keith E. Gubbins,Christopher G. Joslin Pdf

Existing texts on the statistical mechanics of liquids treat only spherical molecules. However, nearly all fluids of practical interest are composed of non-spherical molecules that are often dipolar or exhibit other kinds of electrostatic forces. This book describes the statistical mechanical theory of fluids of non-spherical molecules and its application to the calculation of physical properties, and is a sequel to Theory of Molecular Fluids. Volume 1: Fundamentals by C.G. Gray and K.E. Gubbins. The emphasis is on the new phenomena that arise due to the non-spherical nature of the intermolecular forces, such as new phase transitions, structural features and dielectric effects. It contains chapters on the thermodynamic properties of pure and mixed fluids, surface properties, X-ray and neutron diffraction structure factors, dielectric properties and spectroscopic properties. The book is aimed at beginning graduate students and research workers in chemistry, physics, materials science and engineering.

Author : Jannis Samios,Vladimir A. Durov
Publisher : Springer Science & Business Media
Page : 548 pages
File Size : 43,8 Mb
Release : 2013-11-11
Category : Science
ISBN : 9781402023842

Get Book

Novel Approaches to the Structure and Dynamics of Liquids: Experiments, Theories and Simulations by Jannis Samios,Vladimir A. Durov Pdf

The unique behavior of the "liquid state", together with the richness of phenomena that are observed, render liquids particularly interesting for the scientific community. Note that the most important reactions in chemical and biological systems take place in solutions and liquid-like environments. Additionally, liquids are utilized for numerous industrial applications. It is for these reasons that the understanding of their properties at the molecular level is of foremost interest in many fields of science and engineering. What can be said with certainty is that both the experimental and theoretical studies of the liquid state have a long and rich history, so that one might suppose this to be essentially a solved problem. It should be emphasized, however, that although, for more than a century, the overall scientific effort has led to a considerable progress, our understanding of the properties of the liquid systems is still incomplete and there is still more to be explored. Basic reason for this is the "many body" character of the particle interactions in liquids and the lack of long-range order, which introduce in liquid state theory and existing simulation techniques a number of conceptual and technical problems that require specific approaches. Also, many of the elementary processes that take place in liquids, including molecular translational, rotational and vibrational motions (Trans. -Rot. -Vib. coupling), structural relaxation, energy dissipation and especially chemical changes in reactive systems occur at different and/or extremely short timescales.