Statistical Thermodynamics & Molecular Simulations (STMS) Seminar Series

​These seminar series are aimed at providing a virtual platform for sharing scientific research in the area of statistical mechanics, molecular simulations, and computational materials science. In recent months, the coronavirus pandemic has stopped all large in-person scientific gatherings, including conferences and department seminars, and it is not clear that the situation will improve any time soon. STMS is aimed at filling this gap, and provide a venue for dissemination of research findings and exchange of ideas in the age of COVID.  This model is being currently used by several other scientific communities, and can potentially continue even beyond the pandemic if successful. 

​Each seminar will be a 60-minute event and will comprise of a long-form (30-minute) talk by a principal investigator or a senior research scientists from academia or industry and a short-form (15-minute) presentation by a graduate student or a postdoc. The remainder of the event will be dedicated to Q&A (10 minutes for the PI, 5 minutes for the student/postdoc). Long-form speakers will be chosen by the STMS Organizing Committee, while we encourage suggestions from the community at large. Student and postdoctoral speakers, however, need to be nominated by their advisors.  Seminars will take place on Fridays, from 11 AM-12 PM. During 2021, we expect to hold two seminar per month, at the last two Fridays of each month.This event's talks:

​In Silico nanoscopy to probe molecular systems -- studies on nucleation and proteins

​Prof. Sapna Sarupria (University of Minnesota)

​Abstract: Molecular simulations can provide detailed information about the molecules and their interactions that govern macroscopically observed behavior. Therefore, they are now established as the pillar to study materials alongside experimental investigations. In many cases, however, while the processes are beautifully suited for simulations, the sampling of relevant events is challenging due to limited computational resources and high free energy barriers. One such problem is related to liquid-to-solid transitions. We are particularly interested in ice and hydrate nucleation– which are prohibitively expensive and often impossible to sample through straightforward molecular dynamics simulations. Advanced sampling methods such as transition path sampling, transition interface sampling and forward flux sampling address this problem. In my talk, I will discuss these methods and our advances to these methods. I will also illustrate their use on hydrate nucleation. In another vignette, I will discuss our work on protein-surface interactions where I will illustrate the detailed information molecular simulations can provide and our vision for using such information to design effective biosensors. During my talk, I will also include some thoughts on making science and more broadly our world more inclusive through simple everyday practices.

​Speaker Bio: Dr. Sapna Sarupria is an associate professor in the department of Chemistry at the University of Minnesota, Twin Cities (UMN). Before joining UMN in Fall 2021, she was an associate professor in the department of Chemical and Biomolecular Engineering at Clemson University. She received her Masters from Texas A & M University and her Ph.D. from Rensselaer Polytechnic Institute. She was a postdoctoral researcher in Princeton University. Her research focuses on using molecular simulations to tease out the underlying phenomena governing material behavior. Her passion for computational molecular science comes from her love to answer the question “why” and her love for programming. Sarupria research group is involved in a broad range of projects – ice and hydrate nucleation, development of simulation methods to study rare events, modeling of water purification membranes, and modeling biomolecular assemblies.  She received the NSF CAREER award, ACS COMP Outstanding Junior Faculty Award and Clemson’s Board of Trustees Award of Excellence. Along with research, Sarupria is passionate about enhancing diversity, inclusion and equity in academia and more broadly in society. She has actively mentored students and faculty from various backgrounds and enjoys building bridges across different cultures. She is the Chair of the Computational and Molecular Science and Engineering Forum (CoMSEF) in AIChE. 

​Nonequilibrium Thermodynamics of Multi-Phase Multi-Component Interfaces

​Dr. Phil Rauscher (University of Chicago)

​Abstract: Interfacial thermodynamics has important implications for determining boundary conditions of crucial biological and industrial processes. We have developed a theory of local equilibrium for multi-phase multi-component interfaces that builds upon the “sharp” interface first introduced by Gibbs, allowing for a description of nonequilibrium interfacial transport. By requiring that the thermodynamics is insensitive to the precise location of the dividing surface, we identify conditions for local equilibrium and methods for measuring the values of intensive variables at the interface. We then use extensive, high-precision nonequilibrium molecular dynamics (NEMD) simulations to verify the theory and establish the validity of the local equilibrium hypothesis. In particular, we demonstrate that equilibrium equations of state for select observables can be used to determine interfacial temperature and chemical potential(s) which are consistent with nonequilibrium generalizations of the Clapeyron and Gibbs adsorption equations. These results hold even far from equilibrium in the presence of heat and/or mass fluxes, thereby providing a thermodynamic foundation and computational tools for studying a wide variety of interfacial transport phenomena.

​Speaker Bio: Phil Rauscher received his bachelor's degree in physics and chemistry from Emory University in 2013, where he investigated the physical aging of nano-confined polymer glasses in the presence of interfaces. He then spent several years as a software consultant at IBM before joining the Pritzker School of Molecular Engineering as a graduate student in 2016. There, he studied the physics of mechanically interlocking polymers, co-advised by Professors Stuart Rowan and Juan de Pablo. After completing his Ph.D. in 2020, he remained in the de Pablo group as a postdoctoral scholar conducting research in nonequilibrium thermodynamics and machine learning. In August 2021, he joined the Polymer Physics research group at Solvay.