Combined Molecular Dynamics and Quantum Mechanics Study of Oil Droplet Adsorption on Different Self-Assembly Monolayers in Aqueous Solution

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• 作者：Jie Zhong ; Xiao Wang ; Jianping Du ; Lei Wang ; Youguo Yan ; Jun Zhang
• 刊名：The Journal of Physical Chemistry C
• 出版年：2013
• 出版时间：June 20, 2013
• 年：2013
• 卷：117
• 期：24
• 页码：12510-12519
• 全文大小：684K
• 年卷期：v.117,no.24(June 20, 2013)
• ISSN：1932-7455

文摘

In this paper, the dodecane is selected as the oil phase, and the adsorption behavior of an oil droplet on six self-assembled monolayer (SAM) surfaces in aqueous solution is investigated by a combined molecular dynamics and quantum mechanics method. First, the adsorption configuration of an oil droplet on these six surfaces is investigated, which indicates that the oil droplets spread on SAMs of 鈭扖H₃, 鈭扥CH₃, and 鈭扖OOCH₃ and detach from SAMs of 鈭扤H₂, 鈭扥H, and 鈭扖OOH. After that, the interactions of oil鈥揝AM and water鈥揝AM are calculated to rationalize the driving force controlling the conformational change of the oil droplet on various SAMs. Researched results suggest that the conformational change of the oil droplet is mainly driven by the interaction between water and SAMs. Finally, the mechanism of oil spreading or detachment behavior is discussed from the aspect of water property near the SAM, and calculated results show that the adsorption capability and dynamic property of interfacial water have a profound effect on the adsorption behavior of the oil droplet. The microscopic adsorption behavior of the oil droplet on SAMs discussed here is helpful to understand many phenomena in scientific and industrial processes better.