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

By Jadran Vrabec, Matthias Kettler and Hans Hasse


gradual insertion 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

Topics: molecular simulation, Monte-Carlo, quadrupolar fluid, chemical potential
Year: 2013
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