Estimation of the chemical potential of chain molecules by simulation

Abstract

A novel method is presented for the calculation of the chemical potential of molecules with articulated structure by molecular simulation. The method, based on a biased sampling of phase space, is applied here to systems of linear alkanes represented by methylene pseudoatoms connected by rigid bonds at fixed angles. The results of our biased-sampling scheme are compared to those of other available methods (when they can provide results) for calculation of the chemical potential of dense systems.