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Computer simulation of fluid phase transitions

N. B. Wilding
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Abstract

The task of accurately locating fluid phase boundaries by means of computer simulation is hampered by problems associated with sampling both coexisting phases in a single simulation run. We explain the physical background to these problems and describe how they can be tackled using a synthesis of biased Monte Carlo sampling and histogram extrapolation methods, married to a standard fluid simulation algorithm. It is demonstrated that the combined approach provides a powerful method for tracing fluid phase boundaries.

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N. B. Wilding. 2001-03-12. Computer simulation of fluid phase transitions. https://doi.org/10.1119/1.1399044

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