Calculation of the Interfacial Tension of Nanostructured Interfaces by Molecular Dynamics Simulations Using Thermodynamic Integration

使用热力学积分通过分子动力学模拟计算纳米结构界面的界面张力

• 批准号: 5439939
• 负责人: Professor Dr. Florian Müller-Plathe
• 金额: --
• 依托单位: Fachgebiet Physikalische Chemie
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2004
• 资助国家: 德国
• 起止时间: 2003-12-31 至 2010-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/5439939?language=en
• 关键词: Calculation; Interfacial; Tension; Nanostructured; Interfaces

A new molecular dynamics method for calculation the interfacial tension between fluids and arbitrary materials will be developed. The method is based on thermodynamic integration. The surface of the real, atomistically modeled material is reversibly transformed into an unstructured, flat repulsive wall, and the free-energy change along this pathway is calculated. As the interfacial tension between the fluid and this reference surface can be easily evaluated, also the interfacial tension with the real surface can be obtained. The method will be applied to the interfacial tension between water and aqueous solutions on the one side and nanostructured hydrophobic solids such as alkane and perfluoroalkane crystals on the other. These materials are prime candidates for the creation of technical superhydrophobic surfaces. The simulations are aimed at finding out if their hydrophobicity can be increased by creating nanometer-sized indentations on the surface.

本文将发展一种新的分子动力学方法来计算流体与任意材料之间的界面张力。该方法基于热力学积分。真实的、原子模拟的材料表面可逆地转变为一个无结构的、平坦的排斥壁，并且沿着这条路径计算自由能的变化。由于流体与该参考表面之间的界面张力可以很容易地计算，因此也可以得到与实际表面之间的界面张力。该方法将应用于一边是水和水溶液之间的界面张力，另一边是纳米结构的疏水固体，如烷烃和全氟烷烃晶体。这些材料是制造技术超疏水表面的主要候选材料。模拟的目的是找出它们的疏水性是否可以通过在表面上制造纳米大小的压痕来增加。

项目成果

Interfacial excess free energies of solid-liquid interfaces by molecular dynamics simulation and thermodynamic integration.

• DOI: 10.1002/marc.200800746
• 发表时间: 2009-05
• 期刊: Macromolecular rapid communications
• 影响因子: 4.6
• 作者: F. Leroy;Daniel J. V. A. dos Santos;F. Müller-Plathe