Document Detail

The tension of a curved surface from simulation.
MedLine Citation:
PMID:  23267465     Owner:  NLM     Status:  MEDLINE    
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.
Alexander J Sodt; Richard W Pastor
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Publication Detail:
Type:  Journal Article; Research Support, N.I.H., Intramural    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  137     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2012 Dec 
Date Detail:
Created Date:  2012-12-26     Completed Date:  2013-05-28     Revised Date:  2014-01-09    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  234101     Citation Subset:  IM    
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MeSH Terms
Models, Chemical
Molecular Dynamics Simulation*
Octanes / chemistry*
Surface Tension*
Water / chemistry*
Reg. No./Substance:
0/Octanes; 059QF0KO0R/Water; X1RV0B2FJV/octane

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