Comparison of thermostatting mechanisms in NVT and NPT simulations of decane under shear

J. Delhommelle*, D. J. Evans

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    56 Citations (Scopus)

    Abstract

    Thermostatting mechanisms in NVT and NPT simulations of decane under shear were compared. A thermostat based on configurational expression for the temperature was proposed and applied to nonequilibrium molecular dynamics (NEMD) simulations of decane undergoing Couette flow. Results obtained from this model were compared with those obtained from center of mass (COM) kinetic thermostat. Results showed that in both NPT and NVT simulations, the increase in potential energy of internal modes with increasing shear can only be observed with a Gaussian isokinetic COM thermostat. No such increase was noticed with configurational thermostat and it correctly accounts for internal degrees of freedom of molecular fluid.

    Original languageEnglish
    Pages (from-to)43-49
    Number of pages7
    JournalJournal of Chemical Physics
    Volume115
    Issue number1
    DOIs
    Publication statusPublished - 1 Jul 2001

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