Interfacial excess free energies of solid-liquid interfaces by molecular dynamics simulation and thermodynamic integration.
Interfacial excess free energies of solid-liquid interfaces by molecular dynamics simulation and thermodynamic integration.
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DOI：
10.1002/marc.200800746
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发表时间：
2009-05
影响因子：
4.6
通讯作者：
F. Leroy;Daniel J. V. A. dos Santos;F. Müller-Plathe
中科院分区：
文献类型：
--
作者：
F. Leroy;Daniel J. V. A. dos Santos;F. Müller-Plathe
本文提出了一种计算液固相互作用体系界面过剩自由能的方法。通过分子动力学模拟进行计算。该算法是基于一个热力学积分方案，可逆地变成一个灵活的原子详细的固体表面，与液相相互作用成一个平面，并允许计算吉布斯自由能的变化。该方法是探讨通过将其应用到一个模型系统的Lennard-Jones粒子和以前的计算类似的系统进行比较。
A method to compute the interfacial excess free energy of systems where a liquid phase is interacting with a solid phase is presented. The calculations are carried out by means of molecular dynamics simulations. The algorithm is based on a thermodynamic integration scheme that reversibly turns a flexible atomistically detailed solid surface that interacts with a liquid phase into a flat surface and allows the calculation of the variation in Gibbs free energy. The approach is probed by applying it to a model system of Lennard-Jones particles and comparing to previous calculations on similar systems.