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Direct determination of the Tolman length from the bulk pressures of liquid drops via molecular dynamics simulations

J. Chem. Phys. 131, 164705 (2009); doi:10.1063/1.3253685

Published 30 October 2009

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Alan E. van Giessen1 and Edgar M. Blokhuis2
1Department of Chemistry, Hobart and William Smith Colleges, Geneva, New York 14456, USA
2Colloid and Interface Science, Leiden Institute of Chemistry, Gorlaeus Laboratories, P.O. Box 9502, 2300 RA Leiden, The Netherlands
An expression for the difference in pressure between a liquid drop in equilibrium with its vapor Deltap=p[script-l]−pv 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. ©2009 American Institute of Physics
History: Received 9 July 2009; accepted 2 October 2009; published 30 October 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/164705/1
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KEYWORDS and PACS

Keywords
PACS
  • 61.20.Ja
    Computer simulation of liquid structure
  • 47.55.D-
    Drops and bubbles
  • YEAR: 2009

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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