Analytic perturbative FMSA equation of state and thermodynamic properties from Monte Carlo simulation of the Kihara potential with a spherical core

作者：Palanco Jose M G^*; MacDowell Luis G

来源：Molecular Physics, 2015, 113(9-10): 1076-1090.

DOI：10.1080/00268976.2014.1001804

• perturbation theory
• liquids
• statistical thermodynamics
• Kihara potential

A new equation of state is found to reproduce analytically the thermodynamic properties of fluids interacting with a spherical Kihara potential formulated for arbitrary values of the inner hard core. The results from the expressions developed are satisfactorily compared with the Monte Carlo simulation data for a wide range of densities and temperatures. The foundation of the new equation is strictly theoretical, based on the first-order mean spherical approximation perturbation approach of Tang and Lu, and provides a good starting point for the description of polyatomic fluids within the benchmark of Wertheim's first-order perturbation theory of associating fluids.

• 出版日期2015-5-19