Molecular basis for calculating the surface tension of binary droplets

详细信息    查看全文

• 作者：Yu. K. Tovbin ; E. S. Zaitseva ; A. B. Rabinovich
• 关键词：lattice gas model ; quasi ; chemical approximation ; interface layer width ; surface tension ; surface of tension ; metastable droplets ; equilibrium droplets
• 刊名：Russian Journal of Physical Chemistry A
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：91
• 期：1
• 页码：150-161
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Physical Chemistry;
• 出版者：Pleiades Publishing
• ISSN：1531-863X
• 卷排序：91

文摘

A procedure for calculating the surface tension of droplets consisting of two components in the vapor phase is considered. The calculations are performed using the lattice gas model in the quasi-chemical approximation with allowance for the correlation effects of the nearest interacting molecules. A layered model of the structure of a vapor–liquid interface is used. Ways of calculating the surface tension of droplets with different radii are considered. They are based on different thermodynamic definitions of reference surfaces. Typical dependences of the surface tension of metastable and equilibrium droplets on the droplets’ radii are analyzed for four types of phase diagram. It is found that if the energy of interaction between the components of one type exceeds by 150% the energies of interaction between components of another type and between particles of different types, and if the component with the highest energy of interaction predominates in a droplet, this results in a nonmonotonic profile of the component with the lowest energy of interaction in the region of transition. Mixture components are distributed in the region of transition such that the component with the highest energy of interaction is concentrated on the liquid side and the other component is concentrated on the vapor side. The surface tension of equilibrium droplets is less than that of metastable droplets.