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J Chem Phys. 2012 Dec 21;137(23):234101. doi: 10.1063/1.4769880.

The tension of a curved surface from simulation.

Author information

1
National Heart, Lung, and Blood Institute, National Institutes of Health, 50 South Drive, Bethesda, Maryland 20892, USA.

Abstract

This paper demonstrates a method for calculating the tension of a system with a curved interface from a molecular dynamics simulation. To do so, the pressure of a subset of the system is determined by applying a local (virtual) mechanical deformation, fitting the response to that of a bulk fluid, and then using the Young-Laplace equation to infer the tension of the interface. The accuracy of the method is tested by calculating the local pressure of a series of water simulations at various external pressures. The tension of a simulated curved octane-water interface is computed with the method and compares well with the planar tension (≈ 46.7 dyn/cm). Finally, an ambiguity is resolved between the Harasima and Irving-Kirkwood methods of calculating the local pressure as a means for computing the tension.

PMID:
23267465
PMCID:
PMC3537706
DOI:
10.1063/1.4769880
[Indexed for MEDLINE]
Free PMC Article

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