软各向异性胶体粒子聚集结构及动力学的多尺度模拟

项目名称： 软各向异性胶体粒子聚集结构及动力学的多尺度模拟

项目编号： No.21474110

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： 李占伟

作者单位： 中国科学院长春应用化学研究所

项目金额： 88万元

中文摘要： 发展并利用多尺度计算机模拟方法，研究软两面神胶体粒子的有序聚集行为以及类似凝胶化和玻璃化的无序聚集行为及本质。针对两面神树枝状聚合物、两面神超支化聚合物等典型的软两面神胶体粒子体系，发展一种既简单有效又能够描述其结构特征和物理特性的、普适性的多尺度模拟方法。利用该多尺度模拟方法，研究软两面神胶体粒子单分散体系的有序聚集行为以及多分散体系类似凝胶化和玻璃化的无序聚集行为，着重研究软两面神胶体粒子的软形变和各向异性特性以及粒子多分散性的引入对其有序及无序聚集行为的影响，明晰导致不同聚集结构的控制因素及动力学机制，实现对软两面神胶体粒子不同聚集结构的合理调控。这些研究结果将为研究软两面神胶体粒子的聚集行为提供一套切实可行的多尺度模拟方案，为设计和开发高级功能材料提供可靠的理论帮助，同时为深入理解和认识凝胶化和玻璃化本质提供新的线索和思路。

中文关键词： 软各向异性胶体粒子；聚集结构；动力学；多尺度模拟

英文摘要： In this proposal, we will develop a multi-scale simulation method, and study the ordered and the disordered gel-like and glass-like aggregation behaviors of soft Janus particles. Aiming at the typical soft Janus particles such as Janus dendrimers, Janus hyperbranched polymers, and so on, we will develop a simple, effective, and universal multi-scale simulation method which can successfully describe their structure and physical characteristics. With this multi-scale simulation method, we will study the ordered aggregation behavior of monodisperse soft Janus particles and the disordered gel-like and glass-like aggregation behaviors of polydisperse soft Janus particles, especially focus on the influence of the deformable and anisotropic characteristics and particle polydispersity of soft Janus particles on their ordered and disordered aggregation behaviors, elucidate the control factors and dynamic mechanisms resulting in different aggregation structures, and further reveal how to control the different aggregation structures of soft Janus particles. Our results will provide a useful multi-scale simulation strategy to study the aggregation behavior of soft Janus particles and a reliable theoretical support for designing and developing high-performance functional materials, and offer fresh cues for an improved understanding of gel and glass formations.

英文关键词： soft anisotropic colloidal particles;aggregation structure;dynamics;multi-scale simulation