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SCOPE AND LIMITS OF MOLECULAR SIMULATIONS

SCOPE AND LIMITS OF MOLECULAR SIMULATIONS We briefly review the basic tenets of the two most popular methods of molecular simulation, molecular dynamics (MD) and Monte Carlo (MC), highlighting their strengths and limitations. As an illustration, two typical examples from the authors' work are presented: first, selected results from equilibrium molecular dynamics (MD) simulation studies of model liquid-liquid interfaces, then characteristic data obtained for bulk water and aqueous solutions at ambient conditions. We demonstrate the two basic types of thermodynamic averages that can be obtained from these simulations: time-independent, or “structural,” averages and averages involving the evolution of the system in time (often loosely called “dynamic”). http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Chemical Engineering Communications Taylor & Francis

SCOPE AND LIMITS OF MOLECULAR SIMULATIONS

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References (53)

Publisher
Taylor & Francis
Copyright
Copyright Taylor & Francis Group, LLC
ISSN
1563-5201
eISSN
0098-6445
DOI
10.1080/00986440801964137
Publisher site
See Article on Publisher Site

Abstract

We briefly review the basic tenets of the two most popular methods of molecular simulation, molecular dynamics (MD) and Monte Carlo (MC), highlighting their strengths and limitations. As an illustration, two typical examples from the authors' work are presented: first, selected results from equilibrium molecular dynamics (MD) simulation studies of model liquid-liquid interfaces, then characteristic data obtained for bulk water and aqueous solutions at ambient conditions. We demonstrate the two basic types of thermodynamic averages that can be obtained from these simulations: time-independent, or “structural,” averages and averages involving the evolution of the system in time (often loosely called “dynamic”).

Journal

Chemical Engineering CommunicationsTaylor & Francis

Published: Jul 14, 2008

Keywords: Aqueous solutions; Computer simulations; Liquid-liquid interfaces; Statistical mechanics; Water

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