Michael Grünwald (University of Utah) présentera le mercredi 13 juin à 14h, dans la salle des Conseils de la faculté de Chimie (T32-42, 1er étage, salle 101), un séminaire intitulé :
Computational self-assembly of nanomaterials – from covalent organic frameworks to nanocrystal superlattices
Abstract
The self-assembly of molecular and supramolecular building blocks into well-ordered structures requires exquisite control over interactions and driving forces. In many cases, the interactions responsible for successful self-assembly are subtle and not easily tuned in experiments. Our group uses molecular modeling and computer simulations to reveal the microscopic details of structure formation and to develop guiding principles for the self-assembly of complex materials. In this talk, I will discuss the self-assembly of ordered structures from very different building blocks : porous crystals made of organic molecules (COFs) and superlattices of colloidal semiconductor nanocrystals covered with organic ligands. In the case of COFs, our simulations show that stacking interactions in solution, typically assumed to be weak, are responsible for the limited crystalline quality of COFS in experiments. In the case of nanocrystal superlattices, I will present a coarse-grained molecular model that is able to reproduce the rich phase behavior found ind experiments, including recently observed superlattices with partial orientational order of nanocrystals.
