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

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

2009-04-30

arxiv.org/abs/0904.4771v1

Chemical Physics Letters 356: 431-436 (2002)

Physics

Chemical Physics

Scientific paper

10.1016/S0009-2614(02)00286-5

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.

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