A thermostat for molecular dynamics of complex fluids

Abstract

A thermostat of the Nosé–Hoover type, based on relative velocities and a local definition of the temperature, is presented. The thermostat is momentum-conserving and Galilean-invariant, which should make it suitable for use in Dissipative Particle Dynamics (DPD) simulations, as well as nonequilibrium molecular dynamics simulations.

Keywords:

• Thermostat
• Canonical ensemble
• Dissipative particle dynamics
• Nonequilibrium molecular dynamics
• Nosé–Hoover
• Galilean-invariant

Acknowledgements

The comments of Brad Holian, Bill Hoover, and Karl Travis on an early version of the manuscript are gratefully acknowledged. This work was conducted while MPA was on Study Leave at the University of Bielefeld. The research has been supported by the Engineering and Physical Sciences Research Council, and by the Alexander von Humboldt foundation.