Physical Chemistry Seminar: Crystal Math: Rapid prediction of molecular crystal structures using topological and simple physical descriptors

Zoom: https://tau-ac-il.zoom.us/j/87820055721?pwd=kewAaVRPgfvQXtUuQD41aWPtcLcecQ.1

Abstract:

The different solid structures or polymorphs of atomic and molecular crystals often possess different physical and chemical properties. Structural differences between organic molecular crystal polymorphs can affect, for example, bioavailability of active pharmaceutical formulations, the lethality of contact insecticides, and diffusive behavior in host-guest systems. Such differences can also influence the behavior of smart materials, such as self-healing crystals or propulsion mechanisms in thermomechanical or so-called “jumping” crystals. In metallic crystals, structural differences may determine how different phases may be used in electronic device applications. Crystallization conditions can influence polymorph selection, making an experimentally driven hunt for polymorphs difficult. These efforts are further complicated when polymorphs initially obtained under a particular experimental protocol “disappear” in favor of another polymorph in subsequent repetitions of the experiment. Theory and computation can potentially play a vital role in mapping the landscape of crystal polymorphism. Traditional methods for predicting crystal structures and investigating solid-solid phase transformation behavior face their own challenges, and therefore, new approaches are needed. In this talk, I will show, by leveraging concepts from mathematics, specifically geometry and topology, in combination with simple physical principles and big data, that we have been able to develop a new framework, which we are calling “Crystal Math” that represents a new paradigms in our ability to predict molecular crystal structures and, potentially, crystal properties, orders of magnitude faster and with far fewer resources than more traditional methods.

Seminar Organizer: Dr. Barak Hirshberg