Last edited by Donos
Saturday, July 25, 2020 | History

4 edition of Molecular simulation and industrial applications found in the catalog.

Molecular simulation and industrial applications

methods, examples, and prospects

  • 84 Want to read
  • 33 Currently reading

Published by Gordon and Breach Science Publishers in Amsterdam, The Netherlands .
Written in English

    Subjects:
  • Molecules -- Models -- Computer simulation.,
  • Molecules -- Models -- Industrial applications.

  • Edition Notes

    Includes bibliographical references and index.

    Statementedited by K.E. Gubbins and N. Quirke.
    SeriesCurrent topics in molecular simulation,, v. 1
    ContributionsGubbins, Keith E., Quirke, N.
    Classifications
    LC ClassificationsQD480 .M67 1996
    The Physical Object
    Paginationxi, 537 p. :
    Number of Pages537
    ID Numbers
    Open LibraryOL139782M
    ISBN 109056990055
    LC Control Number99526595
    OCLC/WorldCa38262027

    The first part of the book covers the two major methods used to describe the interactions within a system (quantum mechanics and molecular mechanics). The second part then deals with techniques that use such energy models, including energy minimization, molecular dynamics, Monte Carlo simulations and conformational analysis. Understanding Molecular Simulation: From Algorithms to Applications, 2nd by Frenkel, Dan, and Frenkel, Daan, and Smit, B and a great selection of related books, art .

    Book is in the Baton Rouge Library (08/14/06). ; Yong, C. W. ; Rodger, P. M. DL _ POLY: Application to molecular simulation. Molec. Sim. , 28, – Baltrusaitis Vicki H. Grassian Transport Properties and Oxygen Handling Glenn C. Mather Arturo Martinez-Arias Industrial/Technological Applications of Oxide. Industrial applications of molecular simulations. [Marc Meunier;] -- Industrial Applications of Molecular Simulations. Electronic books: Additional Physical Format: Print version: (DLC) Barrier properties of small gas molecules in amorphous cis-1,4-polybutadiene estimated by simulation / Patricia Gestoso and Marc Meunier.

    Applications Isotension-Isothermal Ensemble Grand-Canonical Ensemble Statistical Mechanical Basis Monte Carlo Simulations Justification of the Algorithm Applications Questions and Exercises 6 Molecular Dynamics in Various Ensembles Industrial applications of molecular simulations. [Marc Meunier;] Book: All Authors / Contributors: Marc Meunier. Find more information about: ISBN: OCLC Number: Effect of the Length of the Simulation ).


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Molecular simulation and industrial applications Download PDF EPUB FB2

Using successful case studies as a framework, Industrial Applications of Molecular Simulations demonstrates the capability of molecular modeling to tackle problems of industrial relevance.

This book presents a wide range of various modeling techniques, including methods based on quantum or classical mechanics, molecular dynamics, Monte Carlo. PDF | On Nov 1,Marc Meunier published Molecular Simulations and Industrial Applications | Find, read and cite all the research you need on ResearchGateAuthor: Marc Meunier.

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. Understanding Molecular Simulation: From Algorithms to Applications (Computational Science Series, Vol 1) Daan Frenkel.

out of 5 stars Hardcover. $ Only 7 left in stock (more on the way). Computer Simulation of Liquids Michael P. Allen. out of 5 stars Cited by: This book presents computer simulations using molecular dynamics techniques in statistical physics, with a focus on macromolecular systems.

The numerical methods are introduced in the form of computer algorithms and can be implemented in computers using any desired computer programming language, such as Fort C/C++, and : Springer International Publishing.

Afshari, in Electrospun Nanofibers, Chapter Molecular modeling and simulations. Molecular simulation has been used as an important tool by many researchers in a variety of science fields to understand molecular basic theories. This chapter explains the application of molecular simulation to electrospinning and recent emerging studies.

This book supplies an application-oriented introduction to molecular simulation techniques used to study a wide range of problems in molecular biology. Each chapter focuses in detail on one kind of application, including the scientific background, the appropriate methodology and the relationship to experimental results.

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 Reviews: Session VI: Industrial Applications of Molecular Simulation Molecular simulation methods in industrial research and development J.

Vorholz, Evonik Industries, Darmstadt/D; R. Franke, Evonik Industries, Marl/D Forward/backward mapping of molecular simulation and thermodynamic equations of state F. Heilmann, BASF SE, Ludwigshafen/D. Second and revised edition Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science.

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, in to roug inwith particularly strong growth in East Asia.

Search the world's most comprehensive index of full-text books. My library. 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. by: General molecular modeling. A.R. Leach, Molecular Modeling: Principles and Applications, 2nd edn., Prentice-Hall (). Ab Initio Methods. Cramer, C.J., Essentials. As interest has increased in the interaction between low-temperature plasmas and materials, the role of modeling and simulation of processing plasmas has become important in understanding the effects of charged particles and radicals in plasma applications.

Also, in order to understand the behavior and properties of chemically active plasma, atomic and molecular processes have become a rapidly. 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 4/5(3). Applications of Molecular Docking: Its Impact and Importance outside the Purview of Drug Discovery: /ch Computational tools have extended their reach into different realms of scientific research.

Often coupled with molecular dynamics simulation, docking provides. Industrial Applications of Molecular Simulation: Pt.

1 & 2 Hardcover – Import, May 1, by N. Quirke (Editor) See all formats and editions Hide other formats and editions. Price New from Used from Hardcover, Import, May 1, "Please retry" — — — Hardcover Format: Hardcover.

Understanding molecular simulation: from algorithms to applications This book 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.

Get this from a library. Molecular simulation and industrial applications: methods, examples, and prospects. [Keith E Gubbins; N Quirke;]. Introduction to Molecular Simulation and Statistical Thermodynamics Thijs J.H. Vlugt Delft University of Technology Process & Energy Laboratory Leeghwaterstraat 44 CA Delft, The Netherlands Jan P.J.M.

van der Eerden Condensed Matter and Interfaces (CMI) Department of Chemistry Utrecht University Utrecht, The Netherlands Marjolein Dijkstra.Particle models play an important role in many applications in physics, chemistry and biology.

They can be studied on the computer with the help of molecular dynamics simulations. This book presents in detail both the necessary numerical methods and techniques (linked-cell method, SPME-method, tree.Molecular modeling may be the only method that can reveal the nature of materials directly at the molecular level.

It could be much more effective if the traditional experimental study is combined with molecular modeling.

It reviews some applications of molecular modeling in polybenzoxazine and concerns the chemical reactions of benzoxazine.