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