Long-range correction for multi-site Lennard-Jones models and planar interfaces

摘要

A slab-based long-range correction (LRC) approach for multi-site Lennard-Jones models is presented for systems with a planar film geometry that is based on the work by Jane?ek [J. Phys. Chem. B 110: 6264 (2006)]. It is efficient because it relies on a centre-of-mass cut-off scheme and scales in terms of numerics almost perfectly with the molecule number. For validation, a series of simulations with the two-centre Lennard-Jones model fluid, carbon dioxide and cyclohexane is carried out. The results of the present approach, a site-based LRC and simulations without any LRC are compared with respect to the saturated liquid density and the surface tension. The present simulation results exhibit only a weak dependence on the cut-off radius, indicating a high accuracy of the implemented LRC.