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Monte Carlo simulation methodology of the ghost interface theory for the planar surface tension
 

Summary: Monte Carlo simulation methodology of the ghost interface theory
for the planar surface tension
Michael P. Moody
Department of Chemistry, Tulane University, New Orleans, Louisiana 70118
Phil Attarda)
School of Chemistry, University of Sydney, NSW 2006, Australia
Received 26 August 2003; accepted 29 October 2003
A novel ``ghost interface'' expression for the surface tension of a planar liquid­vapor interface is
derived in detail from consideration of the free energy of the system, and a methodology for
utilization of this new technique is given. An augmented Monte Carlo computer simulation
procedure is developed specifically for the ghost interface, including derivation of long-range
corrections resulting from potential truncation and a modified Gibbs ensemble technique for the
simulation of adjacent coexisting phases. Results generated from the ghost interface theory for the
surface tension are presented and found to be in good quantitative agreement with those resulting
from the Kirkwood­Buff equation. Applications of this new approach to curved and to
supersaturated systems are also discussed. İ 2004 American Institute of Physics.
DOI: 10.1063/1.1635801
I. INTRODUCTION
The inception of computer simulations has provided an
indispensable new approach to study properties of the

  

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

 

Collections: Chemistry