Computer Simulation Of Liquids

Author : M. P. Allen
Publisher : Oxford University Press
ISBN 13 : 9780198556459
Total Pages : 412 pages
Book Rating : 4.54/5 ( download)

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Download or read book Computer Simulation of Liquids written by M. P. Allen and published by Oxford University Press. This book was released on 1989 with total page 412 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : M. P. Allen
Publisher : Oxford University Press
ISBN 13 : 0198803192
Total Pages : 641 pages
Book Rating : 4.95/5 ( download)

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Download or read book Computer Simulation of Liquids written by M. P. Allen and published by Oxford University Press. This book was released on 2017 with total page 641 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Burkhard Dünweg
Publisher : Springer Science & Business Media
ISBN 13 : 9781402014642
Total Pages : 480 pages
Book Rating : 4.43/5 ( download)

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Download or read book Computer Simulations of Surfaces and Interfaces written by Burkhard Dünweg and published by Springer Science & Business Media. This book was released on 2003-12-31 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt: Proceedings of the NATO Advanced Study Institute, Albena, Bulgaria, from 9 to 20 September 2002

Author : R.W Hockney
Publisher : CRC Press
ISBN 13 : 9781439822050
Total Pages : 566 pages
Book Rating : 4.50/5 ( download)

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Download or read book Computer Simulation Using Particles written by R.W Hockney and published by CRC Press. This book was released on 2021-03-24 with total page 566 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer simulation of systems has become an important tool in scientific research and engineering design, including the simulation of systems through the motion of their constituent particles. Important examples of this are the motion of stars in galaxies, ions in hot gas plasmas, electrons in semiconductor devices, and atoms in solids and liquids. The behavior of the system is studied by programming into the computer a model of the system and then performing experiments with this model. New scientific insight is obtained by observing such computer experiments, often for controlled conditions that are not accessible in the laboratory. Computer Simulation using Particles deals with the simulation of systems by following the motion of their constituent particles. This book provides an introduction to simulation using particles based on the NGP, CIC, and P3M algorithms and the programming principles that assist with the preparations of large simulation programs based on the OLYMPUS methodology. It also includes case study examples in the fields of astrophysics, plasmas, semiconductors, and ionic solids as well as more detailed mathematical treatment of the models, such as their errors, dispersion, and optimization. This resource will help you understand how engineering design can be assisted by the ability to predict performance using the computer model before embarking on costly and time-consuming manufacture.

Author : Daan Frenkel
Publisher : Elsevier
ISBN 13 : 9780080519982
Total Pages : 664 pages
Book Rating : 4.89/5 ( download)

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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 664 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.

Author : Giovanni Ciccotti
Publisher : North Holland
ISBN 13 :
Total Pages : 504 pages
Book Rating : 4.29/5 ( download)

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Download or read book Simulation of Liquids and Solids written by Giovanni Ciccotti and published by North Holland. This book was released on 1987 with total page 504 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Author : Mark Tuckerman
Publisher : OUP Oxford
ISBN 13 : 9780191523465
Total Pages : 720 pages
Book Rating : 4.61/5 ( download)

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Download or read book Statistical Mechanics: Theory and Molecular Simulation written by Mark Tuckerman and published by OUP Oxford. This book was released on 2010-02-11 with total page 720 pages. Available in PDF, EPUB and Kindle. Book excerpt: Complex systems that bridge the traditional disciplines of physics, chemistry, biology, and materials science can be studied at an unprecedented level of detail using increasingly sophisticated theoretical methodology and high-speed computers. The aim of this book is to prepare burgeoning users and developers to become active participants in this exciting and rapidly advancing research area by uniting for the first time, in one monograph, the basic concepts of equilibrium and time-dependent statistical mechanics with the modern techniques used to solve the complex problems that arise in real-world applications. The book contains a detailed review of classical and quantum mechanics, in-depth discussions of the most commonly used ensembles simultaneously with modern computational techniques such as molecular dynamics and Monte Carlo, and important topics including free-energy calculations, linear-response theory, harmonic baths and the generalized Langevin equation, critical phenomena, and advanced conformational sampling methods. Burgeoning users and developers are thus provided firm grounding to become active participants in this exciting and rapidly advancing research area, while experienced practitioners will find the book to be a useful reference tool for the field.

Author : Harvey Gould
Publisher : Addison Wesley Publishing Company
ISBN 13 :
Total Pages : 412 pages
Book Rating : 4.79/5 ( download)

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Download or read book An Introduction to Computer Simulation Methods written by Harvey Gould and published by Addison Wesley Publishing Company. This book was released on 1988 with total page 412 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Author : Richard J. Sadus
Publisher : Elsevier
ISBN 13 : 0323910556
Total Pages : 617 pages
Book Rating : 4.52/5 ( download)

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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

Author : Denis J. Evans
Publisher : ANU E Press
ISBN 13 : 1921313234
Total Pages : 318 pages
Book Rating : 4.33/5 ( download)

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Download or read book Statistical Mechanics of Nonequilibrium Liquids written by Denis J. Evans and published by ANU E Press. This book was released on 2007-08-01 with total page 318 pages. Available in PDF, EPUB and Kindle. Book excerpt: "There is a symbiotic relationship between theoretical nonequilibrium statistical mechanics on the one hand and the theory and practice of computer simulation on the other. Sometimes, the initiative for progress has been with the pragmatic requirements of computer simulation and at other times, the initiative has been with the fundamental theory of nonequilibrium processes. This book summarises progress in this field up to 1990"--Publisher's description.