Pipolo Silvio, Corni Stefano
Center S3, CNR Institute of Nanoscience and Department of Physics, University of Modena and Reggio Emilia , Via Campi 213/A, 41125 Modena, Italy.
Langmuir. 2014 Apr 22;30(15):4415-21. doi: 10.1021/la404922f. Epub 2014 Apr 9.
The wettability properties of azobenzene self-assembled monolayers (SAMs), in the trans and cis forms, are investigated herein by classical Molecular Dynamics simulations of validated assembly structures described with a dedicated force field. The two different methodologies used for the calculation of the contact angle, one based on the Young's equation and the other on geometrical models, have provided a consistent description of the SAMs wettability in line with available experimental results. Furthermore, we provide an atomistic description of the first layers of water molecules at the solvent-SAM interface, which rationalizes the wettability difference between the cis- and trans-SAMs.
本文通过使用专门力场描述的经过验证的组装结构的经典分子动力学模拟，研究了反式和顺式偶氮苯自组装单分子层（SAMs）的润湿性。用于计算接触角的两种不同方法，一种基于杨氏方程，另一种基于几何模型，它们对SAMs润湿性的描述与现有实验结果一致。此外，我们提供了溶剂 - SAM界面处第一层水分子的原子描述，这解释了顺式和反式SAMs之间的润湿性差异。
