Upcoming PICS Colloquium Speakers
Through the spring and fall semesters the Penn Institute for Computational Science (in conjunction with AMCS) will invite speakers from a wide array of disciplines to come to the University of Pennsylvania and discuss their research with faculty and students in weekly colloquium. These colloquium are a way for scholars and experts to show how they use computational science in their research.
Mark E. Tuckerman of New York University
Professor of Chemistry And Mathematics
When: November 22, 2019 from 2:00 – 3:00
Where: Towne 337
Title: “Molecular Simulation and Machine Learning as Routes to Exploring Structure and Phase Behavior in Atomic and Molecular Crystals”
Abstract: Organic molecular crystals frequently exist in multiple forms known as polymorphs. Structural differences between crystal polymorphs can affect desired properties, such as bioavailability of active pharmaceutical formulations, lethality of pesticides, or electrical conductivity of organic semiconductors. Crystallization conditions can influence polymorph selection, making an experimentally driven hunt for polymorphs difficult. Such 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. Consequently, theory and computational can potentially play a vital role in mapping the landscape of crystal polymorphism. Traditional crystal structure prediction methods face their own challenges, and therefore, new approaches are needed. In this talk, I will show, by leveraging concepts from mathematics and statistical mechanics in combination with techniques of molecular simulation, traditional methods, and machine learning, that a new paradigm in crystal structure prediction may be emerging. Examples demonstrating prediction of structures of crystals, co-crystals, and phase transitions will be presented.