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Chinese Journal of Chemical Engineering, Vol.3, No.2, 63-71, 1995
A NEW SIMULATION APPROACH TO THE ENTROPY-RELATED PROPERTIES OF FLUIDS - CHEMICAL-POTENTIAL AND HELMHOLTZ FREE-ENERGY OF HARD-SPHERE FLUIDS
A new approach to the computation of entropy-related properties of fluids has been presented. Application of the new technique to hard sphere fluids shows that it is capable of providing reliable estimates of such properties as the chemical potential and Helmholtz free energy, at high density where other existing methods are hardly applicable. The chemical potential of an infinite dilute component in hard sphere systems has been estimated, and compared with that calculated from the Carnahan-Starling equation.
Keywords:MONTE-CARLO