受限胶体中结构与力学性质的动态密度泛函研究

项目名称： 受限胶体中结构与力学性质的动态密度泛函研究

项目编号： No.21503077

项目类型： 青年科学基金项目

立项/批准年度： 2016

项目学科： 数理科学和化学

项目作者： 孙宗利

作者单位： 华北电力大学（保定）

项目金额： 21万元

中文摘要： 在胶体的动态过程中, 粒子间关联是决定体系动态行为的重要因素, 它直接影响体系的结构演化和力学性质. 因此, 深入理解粒子间关联与体系动态行为之间的内在联系是流体动力学研究中的重要主题. 本项目基于动态密度泛函理论和统计力学原理研究受限胶体中粒子间关联对体系结构演化和力学性质的影响. 通过计算不同受限空间中密度分布的动态演化, 重点研究动态关联对体系结构演化的影响, 并分析结构的演化特征在不同受限空间内的差异. 基于统计力学原理导出动态过程中压力张量和弹性模量等力学性质所满足的方程, 进而通过数值计算研究动态关联对力学性质的影响. 通过数值结果研究各力学性质在动态过程中的规律与特点, 并找出结构演化与力学性质之间的内在联系. 本项目旨在通过对受限胶体中结构演化和力学性质的系统研究, 深化对胶体动态过程的认知, 揭示胶体动态过程的微观机理, 为相关领域中的实验研究提供理论依据和理论线索.

中文关键词： 动态密度泛函；受限胶体；结构演化；压力张量；弹性模量

英文摘要： In the dynamic process of colloids, the correlation between particles is an important factor in determining the dynamic behaviors of the system. It influences directly the dynamic evolution of the density profile and the mechanical properties of the system. As a result, deepening the understanding about the relation between these correlations and the dynamic behaviors is an important issue in the studies of the hydrodynamics. . In this proposal, dynamical density functional theory and the principles of statistical mechanics are employed to study the effect of these correlations on the structure evolution and the mechanical properties. First of all, the attention is focused on the structure evolution of the confined colloids. By calculating the dynamic evolution of the density profiles in different confinements, the influence of the dynamic correlation on the structure evolution will be studied. The characteristics of the structure evolution in different confinements will also be analyzed. Furthermore, for the confined colloids in dynamic process, the theoretical equations for the pressure tensor and the elastic modulus will be derived based on the principles of the statistical mechanics. By performing numerical calculations, the effect of the dynamic correlation on these mechanical properties will be investigated. Moreover, the regularity and characteristics of these mechanical properties presented in the dynamic process will also be discussed. The inherent relations between the structure evolution and the mechanical properties will be studied in detail. . This project aims to, through the study of the structure evolution and mechanical properties of the confined colloids, deepen the understanding of the dynamic process of colloids and reveal the microscopic mechanism of the dynamic evolution. The results may provide theoretical supports and clues for the related experimental studies.

英文关键词： dynamical density functional ;confined colloids;structure evolution ;pressure tensor;elastic modulus