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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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Simulace reaktivních systémů na molekulární úrovni
Lísal, Martin ; Smith, W. R. ; Brennan, J. K.
We rewiew the reaction ensemble method for the computer simulation of chemically-reacting systems in bulk and confinement. We show applications of the method to reactive distillation and plasmas, and reactions in carbon slits and carbon nanotubes. We further present direct simulation methods for reacting and noncreating systems at fixed total internal energy or enthalpy, and we discussed their applications to calculations of adiabatic reaction temperature for industrially important ammonia synthesis reaction and to Joule-Thomson processes. Finally, we present combination of the reaction ensemble method with molecular dynamics to model reactions and adsorptions in nanochemical devices.
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