Long-range contribution to inverse-distance power and Morse
energy and pressure terms of a molecular liquid, tested on
benzene
Abstract:
Analytical expressions were derived to estimate the
contribution to the intermolecular energy and pressure from pairs
of rigid molecules farther than a cutoff distance; inverse power
terms (like in the Lennard-Jones
potential) and exponential terms (like in the Morse potential)
were considered. The
Lennard-Jones case was tested on liquid benzene at room
temperature
in the Gibbs ensemble using the cavity-biased technique. The
density
produced by simulations using the derived cutoff correction
was found to be independent of the cutoff used.