Discrete perturbation theory applied to Lennard-Jones and Yukawa potentials

作者：Chapela Gustavo A^*; Del Rio Fernando; Laura Benavides Ana; Alejandre Jose

来源：Journal of Chemical Physics, 2010, 133(23): 234107.

DOI：10.1063/1.3518711

Discrete perturbation theory (DPT) is a powerful tool to study systems interacting with potentials that are continuous but can be approximated by a piecewise continuous function composed of horizontal segments. The main goal of this work is to analyze the effect of several variables to improve the representation of continuous potentials in order to take advantage of DPT. The main DPT parameters chosen for the purpose are the starting location and size of the horizontal segments used to divide the full range of the potential and its maximum reach. We also studied the effect of having each segment aligned to the left, to the right, or centered on the continuous function. The properties selected to asses the success of this strategy are the orthobaric densities and their corresponding critical points. Critical parameters and orthobaric densities were evaluated by DPT for each of an ample set of variables and compared with their values calculated via discontinuous molecular dynamics. The best sets of DPT parameters are chosen so as to give equations of state that represent accurately the Lennard-Jones and Yukawa fluids.

• 出版日期2010-12-21