Original title: Monte Carlo Simulations in Various Ensembles
Authors: Lísal, Martin
Document type: Papers
Conference/Event: Termodynamika 2003, Brejlov (CZ), 2003-09-12 / 2003-09-13
Year: 2003
Language: eng
Abstract: A Monte Carlo computer simulation method is presented for directly performing property predictions for fluid systems at fixed total internal energy or enthalpy using a molecular-level system model. The method is applicable to both non-reacting and reacting systems. The approach used for derivation of the method also allows us to derive Monte Carlo computer simulation methods in isobaric and grand-canonical ensembles, and can thus be viewed as general approach for design of new simulation techniques.
Keywords: molecular-level simulation; property predictions; statistical mechanics
Project no.: CEZ:AV0Z4072921 (CEP)
Host item entry: Sborník abstraktů, ISBN 80-86238-37-7

Institution: Institute of Chemical Process Fundamentals AS ČR (web)
Document availability information: Fulltext is available at the institute of the Academy of Sciences.
Original record: http://hdl.handle.net/11104/0063997

Permalink: http://www.nusl.cz/ntk/nusl-25242


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Research > Institutes ASCR > Institute of Chemical Process Fundamentals
Conference materials > Papers