Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol.346, 127-136, 2000
Estimation of the chemical potential of the system of hard molecules
For the estimation of the chemical potential of the system of hard rod-like molecules, insertion probability of a molecule into the system is obtained through Monte Carlo simulation. The growth probability of a test molecule from one size to the other size is accumulated to give rough estimation of insertion probability of a molecule into the system of hard spherocylinders. The chemical potential is then obtained as a logarithm of the insertion probability.
Keywords:chemical potential;Monte Carlo simulation