Document Detail

Direct determination of the Tolman length from the bulk pressures of liquid drops via molecular dynamics simulations.
MedLine Citation:
PMID:  19894968     Owner:  NLM     Status:  PubMed-not-MEDLINE    
An expression for the difference in pressure between a liquid drop in equilibrium with its vapor Deltap=p([script-l])-p(v) is derived from previous expressions for the components of the Irving-Kirkwood pressure tensor. This expression, as well as the bulk values of the pressure tensor, is then evaluated via molecular dynamics simulations of particles interacting through a truncated Lennard-Jones potential. We determine the Tolman length delta from the dependence of Deltap on the equimolar radius. We determine the Tolman length to be delta=-0.10+/-0.02 in units of the particle diameter. This is the first determination of the Tolman length for liquid droplets via the pressure tensor route through computer simulation that is negative, in contrast to all previous results from simulation, but in agreement with results from density functional theory. In addition, we study the planar liquid-vapor interface and observe a dependence of the physical properties of the system on the system size, as measured by the surface area.
Alan E van Giessen; Edgar M Blokhuis
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  131     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2009 Oct 
Date Detail:
Created Date:  2009-11-09     Completed Date:  2010-01-08     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  164705     Citation Subset:  -    
Department of Chemistry, Hobart and William Smith Colleges, Geneva, New York 14456, USA.
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