Acta Phys. -Chim. Sin. ›› 1993, Vol. 9 ›› Issue (06): 740-745.doi: 10.3866/PKU.WHXB19930605

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A New Simulation Approach to the Entropy-related Properties of Fluids

Wu Xiong-Wu; Shi Jun   

  1. Nanjing Institute of Chemical Technology, Nanjing 210009
  • Received:1992-05-09 Revised:1992-07-17 Published:1993-12-15
  • Contact: Wu Xiong-Wu

Abstract: A new approach to the computation of entropy-related properties of fluid in a Monte Carlo molecular simulation is presented. Application of the new technique to hard sphere fluid shows that it is capable of providing reliable estimates of such properties as chemical potential and Helmholtz free energy, even at high density where other existed methods are difficult to apply. Moreover, the chemical potentials of an infinite dilute component in hard sphere systems are estimated and compared with that calculated from the Carnahan-starling equation.

Key words: Monte Carlo, Molecular Simulation, Hard sphere, Chemical potential, Helmholtz free energy