Improved Method for Calculating Surface Tension and Application to Water
نویسندگان
چکیده
We have proposed an improved method for calculating surface tension of liquid-vapour interface based on the thermodynamic route. This method combines the central difference scheme used in the test-area method and the Bennett weighting factor. This improved method shows faster convergence than the test area method as the weighting factor reduces the asymmetric bias of two perturbations. In addition, this method is used to calculate the surface tension of water-methanol mixtures. The values obtained agree with experimental data and other simulation data. This method provides the new surface tension calculation procedure which is independent with on evaluation of complex pressure tensor when using the classical Kirkwood and Buff method.
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