润湿
笼状水合物
溶剂化
卤水
水合物
化学
甲烷
分子动力学
纳米技术
超分子化学
化学工程
化学物理
离子
材料科学
有机化学
分子
计算化学
工程类
作者
Anh Phan,Michail Stamatakis,Carolyn A. Koh,Alberto Striolo
标识
DOI:10.1021/acs.jpclett.2c01846
摘要
Polycyclic aromatic hydrocarbons (PAHs) have attracted remarkable multidisciplinary attention due to their intriguing π–π stacking configurations, showing enormous opportunity for their use in a variety of advanced applications. To secure progress, detailed knowledge on PAHs’ interfacial properties is required. Employing molecular dynamics, we probe the wetting properties of brine droplets (KCl, NaCl, and CaCl2) on sII methane–ethane hydrate surfaces immersed in various oil solvents. Our simulations show synergistic effects due to the presence of PAHs compounded by ion-specific effects. Our analysis reveals phenomenological correlations between the wetting properties and a combination of the binding free-energy difference and entropy changes upon oil solvation for PAHs at oil/brine and oil/hydrate interfaces. The detailed thermodynamic analysis conducted upon the interactions between PAHs and various interfaces identifies molecular-level mechanisms responsible for wettability alterations, which could be applicable for advancing applications in optics, microfluidics, biotechnology, medicine, as well as hydrate management.
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