Correspondence between configurational temperature and molecular kinetic temperature thermostats

Jerome Delhommelle; Denis J. Evans

doi:10.1063/1.1503771

Correspondence between configurational temperature and molecular kinetic temperature thermostats

Jerome Delhommelle, Denis J. Evans

Research output: Contribution to journal › Article › peer-review

28 Citations (Scopus)

Abstract

The results of isochoric isothermal (NVT) SLLOD simulations of decane and eicosane undergoing shear flow with the two different thermostating mechanisms are presented. As such, the results obtained using the two types of thermostats are compared. In particular, the influence of the thermostating mechanism on the energies of the internal modes for both molecules are carefully examined.

Original language	English
Pages (from-to)	6016-6021
Number of pages	6
Journal	Journal of Chemical Physics
Volume	117
Issue number	13
DOIs	https://doi.org/10.1063/1.1503771
Publication status	Published - 1 Oct 2002

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abstract = "The results of isochoric isothermal (NVT) SLLOD simulations of decane and eicosane undergoing shear flow with the two different thermostating mechanisms are presented. As such, the results obtained using the two types of thermostats are compared. In particular, the influence of the thermostating mechanism on the energies of the internal modes for both molecules are carefully examined.",

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AB - The results of isochoric isothermal (NVT) SLLOD simulations of decane and eicosane undergoing shear flow with the two different thermostating mechanisms are presented. As such, the results obtained using the two types of thermostats are compared. In particular, the influence of the thermostating mechanism on the energies of the internal modes for both molecules are carefully examined.

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Correspondence between configurational temperature and molecular kinetic temperature thermostats

Abstract

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