项目名称： 耗散粒子动力学/计算流体力学对热致相分离法成膜过程的多尺度研究

项目编号： No.21406128

项目类型： 青年科学基金项目

立项/批准年度： 2015

项目学科： 化学工程及工业化学

项目作者： 唐元晖

作者单位： 清华大学

项目金额： 10万元

中文摘要： 通过热致相分离（TIPS）法制备高性能超微滤膜对于工业废水和城市污水的深度处理具有重要的价值。本项目在剖析TIPS成膜机理的基础上，提出了将耗散粒子动力学（DPD）和计算流体力学(CFD)结合起来，建立用于分析TIPS成膜过程的理论模型和研究方法。TIPS 成膜是一个涉及从分子到宏观的多尺度过程，本项目首先将其分成流态和固化两个阶段，通过CFD从宏观到介观的尺度范围，对成膜过程中温度场、浓度场的变化进行建模分析，然后借助高性能计算工具，搭建DPD-TIPS模拟平台，从介观到分子的尺度，对CFD的计算结果开展相变动力学研究，并根据聚合物结晶动力学理论，建立与固化之间的联系，最后借研究膜材料晶型与膜性能联系的实验研究对照模拟结果，综合实现对TIPS成膜过程的深入解析。上述研究不仅能够为工程上制备高性能超微滤膜提供理论依据和工程指导，而且丰富了介观流体相变的研究方法，兼具学术意义与应用价值。

中文关键词： 耗散粒子动力学；热致相分离；计算流体力学；膜制备；成膜机理

英文摘要： Preparing membranes with good properties via thermally induced phase separation (TIPS) method is very important for urban sewage and wastewater treatment. On the basis of analyzing the mechanism of membrane formation via TIPS, we propose a new strategy that combines dissipative particle dynamics (DPD) with computational fluid mechanics (CFD) to establish a theoretical model and a simulation platform to investigate the dynamics of membrane formation process via TIPS. Since TIPS process concerns multiple physical levels which involves from the microscopic to macroscopic levels, in this project we separate this process into two stages: flow state and solidification. Firstly, a CFD model will be built in order to study the temperature and concentration field from the macroscopic to mesoscopic level. Furthermore, based on a high performance computer a DPD-TIPS simulation platform will be developed to carry out some dynamic researches of phase separation according to the previous CFD calculation results from the mesoscopic to microscopic level. In addition we try to establish a connection between the flow state and solidification on the base of polymer crystallization kinetics theory. Finally, the effects of polymer crystal form transformation on the membrane property will be studied to contrast with the simulation re

英文关键词： dissipative particle dynamics；thermally induced phase separation；computational fluid mechanics；membrane preparation；mechanism of membrane formation