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

Nonequilibrium molecular dynamics (NEMD) simulations play a major role in characterizing the rheological properties of fluids undergoing shear flow. However, all previous studies of flows in molecular fluids either use an “atomic” thermostat which makes incorrect assumptions concerning the streaming...

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Veröffentlicht in:	The Journal of chemical physics 2001-07, Vol.115 (1), p.43-49
Hauptverfasser:	Delhommelle, Jerome, Evans, Denis J.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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