Computer Simulation In Chemical Physics
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Computer Simulation In Chemical Physics
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Author : M. P. Allen
language : en
Publisher: Springer Science & Business Media
Release Date : 1993
Computer Simulation In Chemical Physics written by M. P. Allen and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 1993 with Mathematics categories.
Proceedings of a NATO ASI held near Alghero, Italy in September 1992. The school focused on recent progress in applying the methods of computer simulation to problems in chemical physics. The 14 lectures address topics including the molecular dynamics method, advanced Monte Carlo techniques, thermodynamic constraints, computer simulations in the Gibbs ensemble, effective pair potentials and beyond, first principles molecular dynamics, computer simulation methods for nonadiabatic dynamics in condensed systems, long length- scale aspects of self organization phenomena, computer simulation of polymers, computer simulation of surfactants, parallel computing and molecular dynamics simulations, and scientific visualization--a user view. Annotation copyright by Book News, Inc., Portland, OR
Computer Simulation In Chemical Physics
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Author : M.P. Allen
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Computer Simulation In Chemical Physics written by M.P. Allen and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
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.
Computer Simulation In Chemical Physics
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Author : P. A. Netz
language : en
Publisher:
Release Date : 2016-04
Computer Simulation In Chemical Physics written by P. A. Netz and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-04 with categories.
Computer Simulation Of Biomolecular Systems
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Author : W.F. van Gunsteren
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-11-27
Computer Simulation Of Biomolecular Systems written by W.F. van Gunsteren and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-11-27 with Technology & Engineering categories.
The third volume in the series on Computer Simulation of Biomolecular Systems continues with the format introduced in the first volume [1] and elaborated in the second volume [2]. The primary emphasis is on the methodological aspects of simulations, although there are some chapters that present the results obtained for specific systems of biological interest. The focus of this volume has changed somewhat since there are several chapters devoted to structure-based ligand design, which had only a single chapter in the second volume. It seems useful to set the stage for this volume by quoting from my preface to Volume 2 [2]. "The long-range 'goal of molecular approaches to biology is to describe living systems in terms of chemistry and physics. Over the last fifty years great progress has been made in applying the equations representing the underlying physical laws to chemical problems involv ing the structures and reactions of small molecules. Corresponding studies of mesoscopic systems have been undertaken much more recently. Molecular dynamics simulations, which are the primary focus of this volume, represent the most important theoretical approach to macromolecules of biological interest." ...
Computer Simulations Of Molecules And Condensed Matter From Electronic Structures To Molecular Dynamics
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Author : Xin-zheng Li
language : en
Publisher: World Scientific
Release Date : 2018-01-18
Computer Simulations Of Molecules And Condensed Matter From Electronic Structures To Molecular Dynamics written by Xin-zheng Li and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-01-18 with Science categories.
This book provides a relatively complete introduction to the methods used in computational condensed matter. A wide range of electronic structure theories are introduced, including traditional quantum chemistry methods, density functional theory, many-body perturbation theory, and more. Molecular dynamics simulations are also discussed, with extensions to enhanced sampling and free-energy calculation techniques including umbrella sampling, meta-dynamics, integrated tempering sampling, etc. As a further extension beyond the standard Born-Oppenheimer molecular dynamics, some simulation techniques for the description of quantum nuclear effects are also covered, based on Feynman's path-integral representation of quantum mechanics. The book aims to help beginning graduate students to set up a framework of the concepts they should know before tackling the physical/chemical problems they will face in their research.
Computer Simulation Of Dynamic Phenomena
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Author : Mark L. Wilkins
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-03-09
Computer Simulation Of Dynamic Phenomena written by Mark L. Wilkins and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-03-09 with Science categories.
This text describes computer programs for simulating phenomena in hydro dynamics, gas dynamics, and elastic plastic flow in one, two, and three dimen sions. Included in the two-dimensional program are Maxwell's equations and thermal and radiation diffusion. The programs were developed by the author during the years 1952-1985 at the Lawrence Livermore National Laboratory. The largest main-frame computers available in the early 1950s were re quired to solve hydrodynamic problems in one space dimension by using forty mass points. Subsequently, numerical methods were developed for solv ing problems in two and three space dimensions, but application of these methods had to wait until the main-frame computers were large enough to tackle meaningful problems. At the present time, lap-top computers can use these methods to solve problems in three space dimensions with the detail of 10 000 mass points. The numerical procedures described in the text permit the exact con servation of physical properties in the solutions of the fundamental laws of mechanics: (1) conservation of mass, (2) conservation of momentum, (3) con servation of energy. The laws of mechanics are universal in their application. Examples are given for the same computer simulation programs solving prob lems of penetration mechanics, surface waves from earthquakes, shock waves in solids and gases, failure of materials.
Computer Simulation In Physics And Engineering
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Author : Martin Oliver Steinhauser
language : en
Publisher: Walter de Gruyter
Release Date : 2012-12-06
Computer Simulation In Physics And Engineering written by Martin Oliver Steinhauser and has been published by Walter de Gruyter this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
This work is a needed reference for widely used techniques and methods of computer simulation in physics and other disciplines, such as materials science. Molecular dynamics computes a molecule's reactions and dynamics based on physical models; Monte Carlo uses random numbers to image a system's behaviour when there are different possible outcomes with related probabilities. The work conveys both the theoretical foundations as well as applications and "tricks of the trade", that often are scattered across various papers. Thus it will meet a need and fill a gap for every scientist who needs computer simulations for his/her task at hand. In addition to being a reference, case studies and exercises for use as course reading are included.
Advances In Chemical Physics Volume 115
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Author : Ilya Prigogine
language : en
Publisher: John Wiley & Sons
Release Date : 2009-09-09
Advances In Chemical Physics Volume 115 written by Ilya Prigogine and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-09 with Science categories.
The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.
A Portrait Of State Of The Art Research At The Technical University Of Lisbon
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Author : Manuel Seabra Pereira
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-11-24
A Portrait Of State Of The Art Research At The Technical University Of Lisbon written by Manuel Seabra Pereira and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-11-24 with Technology & Engineering categories.
The Technical University of Lisbon (UTL) is celebrating this year its 75th anniversary. Being a jubilee occasion, a full program of events took place, including a two-day Symposium on the research at UTL. This Symposium addressed the state-of-art in major areas of excellence at UTL. Science, technology and innovation and the way universities and society in general, create, use and disseminate knowledge have gained a growing signi?cance over the last decades. UTL no doubt embeds a relevant potential of excellence in different areas of research in basic and applied sciences, which bears its development on the basis of a “research university” model. This book contains the edited version of the invited lectures that were delivered by prominent researchers at UTL. This book brings together in a review manner a comprehensive summary of high quality research contri- tions across basic and applied sciences. The contributing papers are organized around the following major areas: – Emergent areas (Nanosciences, Quantic Computations and Infor- tion, Risk and Volatility in Financial Markets); – Basic Sciences (Mathematics, Physics, Chemistry and Materials); – Social Sciences, Economics and Management Sciences; – Life Sciences and Biotechnology; – Engineering and Technologies – Nature, Environment and Sustainability; – Public Health, Food Quality and Safety; – Health and Sport Sciences; – Urbanism, Transports, Architecture, Arts and Design. The transdisciplinary nature of most areas aims to stress a compelling sense of purpose in the work developed.
Computer Simulation Of Liquids
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Author : M. P. Allen
language : en
Publisher: Oxford University Press
Release Date : 1989
Computer Simulation Of Liquids written by M. P. Allen and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1989 with Computers categories.
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.