Wettability of Azobenzene Self-Assembled Monolayers

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• 作者：Silvio Pipolo ; Stefano Corni
• 刊名：Langmuir
• 出版年：2014
• 出版时间：April 22, 2014
• 年：2014
• 卷：30
• 期：15
• 页码：4415-4421
• 全文大小：388K
• 年卷期：v.30,no.15(April 22, 2014)
• ISSN：1520-5827

文摘

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鈥檚 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鈥揝AM interface, which rationalizes the wettability difference between the cis- and trans-SAMs.