Modified Lennard-Jones model: Virial coefficients to the 7th order

作者：Ushcats M V^*

来源：Journal of Chemical Physics, 2014, 140(23): 234309.

DOI：10.1063/1.4882896

The modified Lennard-Jones potential, which simplifies the numerical simulations and maintains the realistic behavior of its parent, is proposed to a role of the standard interaction model for both the experimental and theoretical studies. The virial coefficients of this model up to the seventh order have been calculated for the range of temperatures kT/epsilon = 0.3-70. In the computations, a technique has been used, that combines the quadrature integration and Mayer Sampling Monte Carlo method (MSMC). Unlike the original MSMC, this technique does not require the reference coefficients of another potential and can be used in a wide range of temperatures for various interaction models.

• 出版日期2014-6-21