Molecular Simulation And Industrial Applications

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Molecular Simulation And Industrial Applications

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Author : Keith E. Gubbins
language : en
Publisher: Taylor & Francis
Release Date : 1996

Molecular Simulation And Industrial Applications written by Keith E. Gubbins and has been published by Taylor & Francis this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996 with Computers categories.

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

Industrial Applications Of Molecular Simulations

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Author : Marc Meunier
language : en
Publisher: CRC Press
Release Date : 2016-04-19

Industrial Applications Of Molecular Simulations written by Marc Meunier and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-04-19 with Science categories.

The field of quantum and molecular simulations has experienced strong growth since the time of the early software packages. A recent study, showed a large increase in the number of people publishing papers based on ab initio methods from about 3,000 in 1991 to roughly 20,000 in 2009, with particularly strong growth in East Asia. Looking to the futu

Applications Of Molecular Simulation In The Oil And Gas Industry

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Author : Philippe Ungerer
language : en
Publisher: Editions TECHNIP
Release Date : 2005

Applications Of Molecular Simulation In The Oil And Gas Industry written by Philippe Ungerer and has been published by Editions TECHNIP this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005 with Business & Economics categories.

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.).

The Art Of Molecular Dynamics Simulation

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Author : D. C. Rapaport
language : en
Publisher: Cambridge University Press
Release Date : 2004-04

The Art Of Molecular Dynamics Simulation written by D. C. Rapaport and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004-04 with Science categories.

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

Molecular Gas Dynamics

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Author : Yoshio Sone
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-10-16

Molecular Gas Dynamics written by Yoshio Sone 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 2007-10-16 with Science categories.

This self-contained book is an up-to-date description of the basic theory of molecular gas dynamics and its various applications. The book, unique in the literature, presents working knowledge, theory, techniques, and typical phenomena in rarefied gases for theoretical development and application. Basic theory is developed in a systematic way and presented in a form easily applied for practical use. In this work, the ghost effect and non-Navier–Stokes effects are demonstrated for typical examples—Bénard and Taylor–Couette problems—in the context of a new framework. A new type of ghost effect is also discussed.

Annual Reports In Computational Chemistry

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Author : David Spellmeyer
language : en
Publisher: Elsevier
Release Date : 2005-04-12

Annual Reports In Computational Chemistry written by David Spellmeyer and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005-04-12 with Science categories.

Annual Reports in Computational Chemistry is a new periodical providing timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a 'must' for researchers and students wishing to stay up-to-date on current developments in computational chemistry.* Broad coverage of computational chemistry and up-to-date information* The topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings* Each chapter reviews the most recent literature on a specific topic of interest to computational chemists

Industrial Applications Of High Performance Computing

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Author : Anwar Osseyran
language : en
Publisher: CRC Press
Release Date : 2015-04-01

Industrial Applications Of High Performance Computing written by Anwar Osseyran and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-04-01 with Computers categories.

Industrial Applications of High-Performance Computing: Best Global Practices offers a global overview of high-performance computing (HPC) for industrial applications, along with a discussion of software challenges, business models, access models (e.g., cloud computing), public-private partnerships, simulation and modeling, visualization, big data a

Scientific Computing And Algorithms In Industrial Simulations

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Author : Michael Griebel
language : en
Publisher: Springer
Release Date : 2017-10-30

Scientific Computing And Algorithms In Industrial Simulations written by Michael Griebel and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-10-30 with Computers categories.

The contributions gathered here provide an overview of current research projects and selected software products of the Fraunhofer Institute for Algorithms and Scientific Computing SCAI. They show the wide range of challenges that scientific computing currently faces, the solutions it offers, and its important role in developing applications for industry. Given the exciting field of applied collaborative research and development it discusses, the book will appeal to scientists, practitioners, and students alike. The Fraunhofer Institute for Algorithms and Scientific Computing SCAI combines excellent research and application-oriented development to provide added value for our partners. SCAI develops numerical techniques, parallel algorithms and specialized software tools to support and optimize industrial simulations. Moreover, it implements custom software solutions for production and logistics, and offers calculations on high-performance computers. Its services and products are based on state-of-the-art methods from applied mathematics and information technology.

Molecular Dynamics

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Author : Lichang Wang
language : en
Publisher: BoD – Books on Demand
Release Date : 2012-04-05

Molecular Dynamics written by Lichang Wang and has been published by BoD – Books on Demand this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-04-05 with Mathematics categories.

Molecular Dynamics is a two-volume compendium of the ever-growing applications of molecular dynamics simulations to solve a wider range of scientific and engineering challenges. The contents illustrate the rapid progress on molecular dynamics simulations in many fields of science and technology, such as nanotechnology, energy research, and biology, due to the advances of new dynamics theories and the extraordinary power of today's computers. This first book begins with a general description of underlying theories of molecular dynamics simulations and provides extensive coverage of molecular dynamics simulations in nanotechnology and energy. Coverage of this book includes: Recent advances of molecular dynamics theory Formation and evolution of nanoparticles of up to 106 atoms Diffusion and dissociation of gas and liquid molecules on silicon, metal, or metal organic frameworks Conductivity of ionic species in solid oxides Ion solvation in liquid mixtures Nuclear structures

Molecular Simulation Of Fluids

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Author : Richard J. Sadus
language : en
Publisher: Elsevier
Release Date : 2023-09-16

Molecular Simulation Of Fluids written by Richard J. Sadus and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-09-16 with Science categories.

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