聚偏氟乙烯(PVDF)改性材料表面润湿及传递机理的计算机模拟研究

项目名称： 聚偏氟乙烯(PVDF)改性材料表面润湿及传递机理的计算机模拟研究

项目编号： No.21476172

项目类型： 面上项目

立项/批准年度： 2015

项目学科： 数理科学和化学

项目作者： 张庆印

作者单位： 天津工业大学

项目金额： 80万元

中文摘要： 聚偏氟乙烯(PVDF)，具有良好的化学稳定性、耐热性、机械稳定性，是一种性能优良的新型聚合物膜材料。对PVDF进行亲水化改性，提高材料的抗污染能力是膜科学领域的热点问题。然而，从理论上解释膜材料表面微观结构同膜亲水性、抗污染能力间的关联机制，仍有待研究。以统计力学为基础的分子模拟技术、三维密度泛函理论和三维参考作用点积分方程理论为研究高分子材料的表面性质提供了新的思路和方法。通过分子模拟技术，对PVDF改性材料的表面性质进行系统研究，从微观分子尺度探究材料表面改性基团种类、密度以及接枝链的长度、密度等因素对PVDF材料表面动力学、热力学性质的影响，解析膜表面的微观分子结构同膜的亲水性、纳米尺度下流体动力学性质的关联。开展分子模拟的同时，开展相关体系的3D-RISM、3D-DFT理论计算和实验研究工作，理论模拟、计算与实验相辅相成，为新型PVDF膜材料的研制和开发贡献力量。

中文关键词： 分子模拟；密度泛函理论；积分方程理论；表面改性；传递性质

英文摘要： Polyvinylidene fluoride (PVDF), which shows good chemical stability, heat resistance and mechanical stability, is an excellent membrane materials. To improve the anti-fouling ability of PVDF by hydrophilic modification is a focus issue in the field of Membrane Science. However, to explain the correlation between microstructure of membrane surface and hydrophilic of membrane, to understand the association between microstructure of membrane surface and anti-fouling ability in theory are still uncertain. Based on statistical mechanics, the molecular Simulations(MS),three dimensional-density function theory(3D-DFT) and three-dimensional reference interaction site model(3D-RISM) provide new ideas and methods for studying the surface properties of PVDF. Molecular simulations are carried out to study the surface properties of modified PVDF. The group type, density, length of graft chain, density of graft chain and other factors, which can affect the thermodynamics and kinetics on PVDF surface, are considered. Through simulations, the correlation of microscopic molecular structure of membrane surface with the hydrophilic property of membrane, the mechanism of structure of membrane surface with the hydrodynamics of membrane in nanoscale, are analyzed and explained. The 3D-DFT, 3D-RISM and experimental studies of corresponding materials, which have relationships with simulations, are carried out simultaneously. Simulation, theory calculation and experiments will contribute to the development of new PVDF materials together.

英文关键词： Molecular Simulation;Density Function Theory;Integration Equation Theory;Surface Modification;Transport Property