曲面的张力模拟。
The tension of a curved surface from simulation.
机构信息
National Heart, Lung, and Blood Institute, National Institutes of Health, 50 South Drive, Bethesda, Maryland 20892, USA.
出版信息
J Chem Phys. 2012 Dec 21;137(23):234101. doi: 10.1063/1.4769880.
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.
本文展示了一种从分子动力学模拟中计算具有曲面界面系统张力的方法。具体来说，通过对系统的一部分施加局部（虚拟）机械变形，拟合其对整体流体的响应，然后利用杨氏拉普拉斯方程推断界面的张力。该方法的准确性通过在不同外部压力下对一系列水模拟的局部压力进行计算来验证。使用该方法计算模拟的八烷-水弯曲界面的张力，并与平面张力（≈46.7 dyn/cm）进行比较。最后，解决了 Harasima 和 Irving-Kirkwood 方法在计算局部压力以计算张力时的歧义。
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