title: The tension of a curved surface from simulation.
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.
authors.affiliation: National Heart, Lung, and Blood Institute, National Institutes of Health, 50 South Drive, Bethesda, Maryland 20892, USA.
authors.forename: Alexander J
authors.initials: AJ
authors.lastname: Sodt
authors.forename: Richard W
authors.initials: RW
authors.lastname: Pastor
mesh_terms: D000465:Algorithms; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D009795:Octanes / Q000737:chemistry*; D011312:Pressure; D013500:Surface Tension; D014867:Water / Q000737:chemistry*
chemical_list: D009795:Octanes; D014867:Water; C026728:octane