Configurational thermostats for molecular systems

L. Lue, O. G. Jepps, J. Delhommelle, D. J. Evans

Research output: Contribution to journalArticle

35 Citations (Scopus)

Abstract

A new method of thermostatting non-equilibrium molecular dynamics (NEMD) simulations is described. The thermostat is based on a recently developed, entirely configurational expression for the temperature. To demonstrate this method, thermostatted NEMD simulations are performed on WCA atoms, linear, freely jointed Lennard-Jones 8-mer chains and a united-atom model of n-decane under a constant applied strain rate. The results of simulations thermostatted kinetically (the standard method) and configurationally are compared. As expected, both types of thermostat yield identical system properties for low strain rates. For higher strain rates, both thermostats yield the same qualitative dependence of system properties on applied strain rate. The great advantage of the configurational thermostat is that no a priori knowledge of the streaming velocity is required. For molecular systems and atomic systems in most flow geometries, the analytical form for the atomic streaming velocity is not known. This makes the implementation of standard kinetic thermostats highly problematic.
LanguageEnglish
Pages2387-2395
Number of pages9
JournalMolecular Physics
Volume100
Issue number14
DOIs
Publication statusPublished - Jul 2002

Fingerprint

Thermostats
thermostats
strain rate
Molecular Dynamics Simulation
Strain rate
Molecular dynamics
molecular dynamics
flow geometry
Atoms
simulation
Computer simulation
Temperature
atoms
Kinetics
Geometry
kinetics

Keywords

  • configurational thermostats
  • molecular systems

Cite this

Lue, L., Jepps, O. G., Delhommelle, J., & Evans, D. J. (2002). Configurational thermostats for molecular systems. Molecular Physics, 100(14), 2387-2395. https://doi.org/10.1080/00268970210122145
Lue, L. ; Jepps, O. G. ; Delhommelle, J. ; Evans, D. J. / Configurational thermostats for molecular systems. In: Molecular Physics. 2002 ; Vol. 100, No. 14. pp. 2387-2395.
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Lue, L, Jepps, OG, Delhommelle, J & Evans, DJ 2002, 'Configurational thermostats for molecular systems' Molecular Physics, vol. 100, no. 14, pp. 2387-2395. https://doi.org/10.1080/00268970210122145

Configurational thermostats for molecular systems. / Lue, L.; Jepps, O. G.; Delhommelle, J.; Evans, D. J.

In: Molecular Physics, Vol. 100, No. 14, 07.2002, p. 2387-2395.

Research output: Contribution to journalArticle

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