Computer simulation of fluid phase transitions

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.