超分子体系中自组装基元的相互作用与理论设计  

Interactions between self-assembly building blocks and their theoretical design in supramolecular systems

作　　者：刘鸿 张厚玉[1] 胡中汉 钱虎军 吕中元 Hong Liu;Houyu Zhang;Zhonghan Hu;Hujun Qian;Zhongyuan Lu(State Key Laboratory of Supramolecular Structure and Materials,Jilin University,Changchun 130012,China)

机构地区：[1]吉林大学超分子结构与材料国家重点实验室,长春130012

出　　处：《中国科学：化学》2019年第2期299-310,共12页SCIENTIA SINICA Chimica

基　　金：国家自然科学基金(编号:21534004;21774051)资助项目

摘　　要：超分子体系中最典型的应用之一即是合理选择自组装构筑基元并精确调控其相互作用的协同效果,进一步制备具有光、电、自修复等特征的功能材料.为了实现精确调控自组装基元之间相互作用的目标,需要在微观层次认识不同类型非共价键相互作用的本质,正确描述它们协同的效果,进一步协调考虑体系熵与焓的贡献,合理设计自组装构筑基元.本文主要介绍了在超分子弱相互作用的精确描述、计算机模拟中静电长程相互作用的正确处理、接枝聚合物纳米粒子结构的微观特征以及聚合物/纳米粒子复合物聚集结构的影响因素等方面的研究进展.One of the most important applications in supramolecular systems is to design self-assembly building blocks and fine-tune their interactions in a cooperative way, and then fabricate function materials with unusual electro-optical or self-healing properties. To meet this challenge, it is indispensable to understand different types of non-covalent interactions at a microscopic scale, accurately describe the system with enough knowledge on its free energy, and suitably design self-assembly building blocks. In this article, we review our recent progress on the quantum chemistry calculations of several types of non-covalent interactions, the new theoretical treatment on electrostatic interaction in molecular modeling, the microscopic characteristics of polymer-grafted nanoparticles, and the factors controlling the self-assembly structure in polymer/nanoparticle composites.

关 键 词：超分子体系 相互作用 自组装结构 接枝聚合物纳米粒子 

分 类 号：O641.3[理学—物理化学]