球形半透膜附近胶体-氢键流体聚集态结构的理论研究

利用经典流体的密度泛函理论通过构建体系的巨势泛函,深入研究了受限于球形半透膜附近胶体-氢键流体的聚集态结构.分别选择氢键流体分子和胶体粒子作为溶剂和溶质分子.半透膜的存在限制了溶质分子的胶体粒子自由渗透.为了揭示体系的聚集态结构,首先根据巨势最小化原理计算了流体分子的平衡数密度分布.在此基础上,集中讨论了氢键键能、氢键官能度、可渗透组分的体相密度以及胶体-氢键流体尺寸比例等因素对半透膜附近流体聚集态结构的影响.结果表明:2组分的聚集态结构与这些因素密切相关,研究结果为考察微纳尺度下受限流体的聚集态和相态特征提供理论依据,旨在揭示相关因素对渗透过程的调控机制.

Local structure of colloid and hydrogen bonding fluids near a semipermeable vesical membrane

The structure of a solution consisting of colloid particles and hydrogen bonding(HB)fluid separated by a semipermeable vesical membrane was investigated. The semipermeable membrane allows the free passage of hydrogen bonding fluid but not colloid particles. Firstly, based on the density functional theory the grand potential of the system and the equilibrium density distribution of the fluids near the membrane were obtained. In addition, the effects of HB energy, HB functionality, bulk fluid density and the size ratio of two species on the local structure were also discussed. It was shown that the equilibrium density and local structure of the two components were closely related to these factors, and it was expected that the present results were helpful to reveal the local structure in the mesoscopic scale and the infiltration of biophysical processes.