A Cavity-Biased (T,V,μ)
Monte Carlo Method for the Computer
Simulation of Fluids
Abstract:
Q modified sampling technique is proposed for use in
Monte Carlo calculations in the grand canonical ensemble. The new
method, called the cavity-biased
(T,V,μ) Monte Carlo procedure, attempts
insertions of new particles at randomly selected points.
Calculations on supercritical Lennard-Jones fluid showed an
8-fold increase in the insertion process using the new method.
The highest density that can be successfully treated was raised
by 35 per cent, making part of the liquid region of the
Lennard-Jones fluid now accessible to theoretical study by this
method.