A new method for the determination of surface tension from molecular dynamics simulations applied to liquid droplets |
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Authors: | Zhu Ru-Zeng and Yan Hong |
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Institution: | State Key Laboratory of Nonlinear Mechanics (LNM), Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190, China |
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Abstract: | For the determination of surface tension of liquid droplets by molecular dynamics simulations, the most time-consuming part is the calculation of pressure tensor in the transition layer, which makes it difficult to enhance the precision of the computation. A new method for the calculation of surface tension of liquid droplets to reduce the calculation quantity of pressure tensor in transition layer to the minimum is proposed in this paper. Two thousand particles are taken as example to show how to carry out our scheme. |
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Keywords: | surface tension pressure tensor molecular dynamics simulation equimolar surface |
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