1980/07/01 by Mihaly Mezei · 1 citation
Engineering · Materials Science · Physics and Astronomy · #Phase Equilibria and Thermodynamics #Material Dynamics and Properties #Theoretical and Computational Physics
paper · doi:10.1080/00268978000101971
Abstract A 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 into existing cavities in the system instead of at randomly selected points. Calculations on supercritical Lennard-Jones fluid showed an 8-fold increase in the efficiency of 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. This research was supported by NIH grant 1-ROH-NS12149-3. This research was supported by NIH grant 1-ROH-NS12149-3. Notes This research was supported by NIH grant 1-ROH-NS12149-3.