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首页> 外文期刊>The Journal of Chemical Physics >Free-energy analysis of physisorption on solid-liquid interface with the solution theory in the energy representation
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Free-energy analysis of physisorption on solid-liquid interface with the solution theory in the energy representation

机译：能源代表中溶液理论对固液界面的理由的自由能分析

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摘要

Physisorption of urea on its crystal in contact with water was subject to energetics analysis with all-atom molecular dynamics simulation. The transfer free energy of urea to an adsorption site was treated in the framework of the energy-representation theory of solutions, which allows a fast computation of the free energy in an inhomogeneous environment with solid-liquid interface. The preference of adsorption was then compared between the (001) and (110) faces, and it was found that the physisorption is more favorable on (001) than on (110) in correspondence to the hydrogen bonding between the adsorbed urea and the crystal urea. Among the terrace configurations of adsorption, the attractive interaction governs the preferable site with a minor role of the repulsive interaction. The effect of an edge was also treated by examining the terrace and step and was shown to be strongly operative on the (110) face when the CO group of the adsorbed urea points toward the edge. The present work demonstrates that the solution theory can be a framework for analyzing the energetics of physisorption and addressing the roles of the crystal and liquid at the interface through the systematic decomposition of free energy. Published by AIP Publishing.
机译：用全原子分子动力学模拟进行充满活力分析的尿素对其晶体的乳液。在溶液的能量 - 表示理论的框架内处理尿素对吸附部位的自由能量，这允许使用固液界面快速计算不均匀环境中的自由能。然后在（001）和（110）面之间比较吸附的偏好，发现物理吸附于（001）上比（110）对应于吸附脲和晶体之间的氢键相对应的（110）尿素。在吸附的露台配置中，具有吸引力相互作用的次要作用，有吸引力的露天互动治理了优选的网站。还通过检查露台和步骤来处理边缘的效果，并且当被吸附的尿素的CO组朝向边缘时显示在（110）面上在（110）面上强烈操作。本作者表明，解决方案理论可以是用于分析物理化能量的框架，并通过自由能系统分解来解决界面处的晶体和液体的作用。通过AIP发布发布。

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