A weighted test-area method for calculating surface tension

作者：Peng Hong; Nguyen Anh V; Birkett Greg R^*

来源：Molecular Simulation, 2013, 39(2): 129-136.

DOI：10.1080/08927022.2012.708414

• surface tension
• molecular simulation
• perturbation
• Bennett method
• test-area method

In this paper, we propose a weighted test-area method to calculate surface tension by incorporating the weighting factor from the Bennett method into the free energy perturbation scheme of the test-area method. This new method was tested by comparing against the results of the Bennett and test-area methods for simulations of square well (SW), Lennard-Jones and point charge fluid models. It is seen that the new method is accurate for all these simulations, giving the same results as the Bennett method, in contrast to the test-area method which cannot calculate the surface tension of a SW fluid. The new method converges as quickly, on the basis of computational time required, as the test-area method and almost twice as quickly as the Bennett method. This combination of speed and accuracy means that the weighted test-area method should be used in preference to the test-area method and Bennett method for surface tension and other macroscopic thermodynamic quantities that can be calculated through perturbation methods.

• 出版日期2013-2-1