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

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.