Self-diffusion Coefficient and Structure of Binary n-Alkane Mixtures at the Liquid鈥揤apor Interfaces

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• 作者：Hari Krishna Chilukoti ; Gota Kikugawa ; Taku Ohara
• 刊名：Journal of Physical Chemistry B
• 出版年：2015
• 出版时间：October 15, 2015
• 年：2015
• 卷：119
• 期：41
• 页码：13177-13184
• 全文大小：661K
• ISSN：1520-5207

文摘

The self-diffusion coefficient and molecular-scale structure of several binary n-alkane liquid mixtures in the liquid鈥搗apor interface regions have been examined using molecular dynamics simulations. It was observed that in hexane鈥搕etracosane mixture hexane molecules are accumulated in the liquid鈥搗apor interface region and the accumulation intensity decreases with increase in a molar fraction of hexane in the examined range. Molecular alignment and configuration in the interface region of the liquid mixture change with a molar fraction of hexane. The self-diffusion coefficient in the direction parallel to the interface of both tetracosane and hexane in their binary mixture increases in the interface region. It was found that the self-diffusion coefficient of both tetracosane and hexane in their binary mixture is considerably higher in the vapor side of the interface region as the molar fraction of hexane goes lower, which is mostly due to the increase in local free volume caused by the local structure of the liquid in the interface region.