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Nonequilibrium Monte Carlo simulation for a driven Brownian particle Phil Attard

Summary: Nonequilibrium Monte Carlo simulation for a driven Brownian particle
Phil Attard
School of Chemistry F11, University of Sydney, New South Wales 2006, Australia
Received 14 July 2009; revised manuscript received 5 September 2009; published 23 October 2009
The author's nonequilibrium probability distribution is tested for time-varying mechanical work. Nonequi-
librium Monte Carlo NEMC is used to simulate a Brownian particle in a soft-sphere solvent, driven by a
moving external potential. Results are obtained for the phase lag and amplitude for drive frequencies ranging
from the steady state to the transient regime. This now extends the application of the NEMC algorithm to a
time-varying nonequilibrium system. The results are shown to agree with those obtained by nonequilibrium
stochastic molecular dynamics and by Nosť-Hoover molecular dynamics, from which it is concluded that the
nonequilibrium probability distribution correctly describes time-varying mechanical work and that it provides
a fundamental basis for nonequilibrium statistical mechanics.
DOI: 10.1103/PhysRevE.80.041126 PACS number s : 05.70.Ln, 05.20. y, 05.40.Jc, 05.10.Ln
The Boltzmann distribution for the phase-space probabil-
ity is the foundation upon which classical equilibrium statis-
tical mechanics is erected. In contrast, there is no consensus
for the form of the probability distribution for nonequilib-
rium systems, and, consequently, there is currently no recog-
nized foundation upon which to formulate a general theory


Source: Attard, Phil - School of Chemistry, University of Sydney


Collections: Chemistry