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Understanding Molecular Simulation

Daan Frenkel, Berend Smit
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      This text provides a unified presentation of computational tools used to study molecular systems. It 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. Since a wide variety of tools exists, the choice of technique requires a good understanding of the basic principles. Examples are included that highlight contemporary applications, and the codes of case studies are available on the World Wide Web. No prior knowledge of computer simulation is assumed.
      Format: CONTRIBUTORS: Daan Frenkel, Berend Smit EAN: 9780122673511 COUNTRY: United States PAGES: WEIGHT: 0 g HEIGHT: 0 cm
      PUBLISHED BY: Elsevier Science Publishing Co Inc DATE PUBLISHED: 2001-10-19 CITY: GENRE: SCIENCE / Physics / Mathematical & Computational WIDTH: 0 cm SPINE:

      Book Themes:

      Atomic and molecular physics, Materials science

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      Daan Frenkel is based at the FOM Institute for Atomic and Molecular Physics and at the Department of Chemistry, University of Amsterdam. His research has three central themes: prediction of phase behavior of complex liquids, modeling the (hydro) dynamics of colloids and microporous structures, and predicting the rate of activated processes. He was awarded the prestigious Spinoza Prize from the Dutch Research Council in 2000. Berend Smit is Professor at the Department of Chemical Engineering of the Faculty of Science, University of Amsterdam. His research focuses on novel Monte Carlo simulations. Smit applies this technique to problems that are of technological importance, particularly those of interest in chemical engineering.
      This text provides a unified presentation of computational tools used to study molecular systems. It 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. Since a wide variety of tools exists, the choice of technique requires a good understanding of the basic principles. Examples are included that highlight contemporary applications, and the codes of case studies are available on the World Wide Web. No prior knowledge of computer simulation is assumed.
      Format: CONTRIBUTORS: Daan Frenkel, Berend Smit EAN: 9780122673511 COUNTRY: United States PAGES: WEIGHT: 0 g HEIGHT: 0 cm
      PUBLISHED BY: Elsevier Science Publishing Co Inc DATE PUBLISHED: 2001-10-19 CITY: GENRE: SCIENCE / Physics / Mathematical & Computational WIDTH: 0 cm SPINE:

      Book Themes:

      Atomic and molecular physics, Materials science

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      Daan Frenkel is based at the FOM Institute for Atomic and Molecular Physics and at the Department of Chemistry, University of Amsterdam. His research has three central themes: prediction of phase behavior of complex liquids, modeling the (hydro) dynamics of colloids and microporous structures, and predicting the rate of activated processes. He was awarded the prestigious Spinoza Prize from the Dutch Research Council in 2000. Berend Smit is Professor at the Department of Chemical Engineering of the Faculty of Science, University of Amsterdam. His research focuses on novel Monte Carlo simulations. Smit applies this technique to problems that are of technological importance, particularly those of interest in chemical engineering.

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