Cutoff radius effect of isotropic periodic sum method for transport coefficients of Lennard-Jones liquid

J Chem Phys. 2007 Sep 21;127(11):114511. doi: 10.1063/1.2775929.

Abstract

Molecular dynamics simulations of a Lennard-Jones (LJ) liquid were applied to compare the isotropic periodic sum (IPS) method [X. Wu and B. R. Brooks, J. Chem. Phys. 122, 044107 (2005)], which can reduce the calculation cost of long-range interactions, such as the Lennard-Jones and Coulombic ones, with the cutoff method for the transport coefficients which includes the self-diffusion coefficient, bulk viscosity, and thermal conductivity. The self-diffusion coefficient, bulk viscosity, and thermal conductivity were estimated with reasonable accuracy if the cutoff distance of the LJ potential for the IPS method was greater than 3sigma. The IPS method is an effective technique for estimating the transport coefficients of the Lennard-Jones liquid in a homogeneous system.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Biological Transport
  • Chemistry, Physical / methods*
  • Computer Simulation
  • Diffusion
  • Models, Chemical
  • Models, Statistical
  • Models, Theoretical
  • Reproducibility of Results
  • Surface Properties
  • Temperature
  • Thermodynamics
  • Viscosity