Chemical potential of quadrupolar two-centre Lennard-Jones fluids by gradual insertion

TL;DR

This paper applies the gradual insertion method with preferential sampling to calculate the chemical potential of quadrupolar two-centre Lennard-Jones fluids at high densities, achieving more accurate results with lower uncertainties.

Contribution

It demonstrates the effectiveness of the gradual insertion method combined with preferential sampling for high-density fluids, extending the reliable density range for chemical potential calculations.

Findings

Results agree with Widom's test particle insertion

Smaller statistical uncertainties at very high densities

Extended density range for reliable chemical potential data

Abstract

The gradual insertion method for direct calculation of the chemical potential by molecular simulation is applied in the NpT ensemble to different quadrupolar two-centre Lennard-Jones fluids at high density state points. The results agree well with Widom's test particle insertion but show at very high densities significantly smaller statistical uncertainties. The gradual insertion method, which is coupled here with preferential sampling, extends the density range where reliable information on the chemical potential can be obtained. Application details are reported.