Leroy Frédéric, Dos Santos Daniel J V A, Müller-Plathe Florian
Technische Universität Darmstadt, Eduard-Zintl-Institute für Anorganische und Physikalische Chemie, 64287 Darmstadt, Germany.
Macromol Rapid Commun. 2009 May 19;30(9-10):864-70. doi: 10.1002/marc.200800746. Epub 2009 Mar 16.
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.
提出了一种计算液相与固相相互作用体系界面过剩自由能的方法。计算通过分子动力学模拟进行。该算法基于一种热力学积分方案，该方案可逆地将与液相相互作用的柔性原子级详细固体表面转变为平面，并允许计算吉布斯自由能的变化。通过将其应用于 Lennard-Jones 粒子模型体系并与先前对类似体系的计算结果进行比较，对该方法进行了验证。
