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National Repository of Grey Literature 1 records found  Search took 0.00 seconds. 
Monte Carlo Simulations in Various Ensembles
 Lísal, Martin
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.
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