Abstract
The interfacial properties of polymers are critical in diverse applications, ranging from coatings and adhesives to flexible electronics and biomedical materials. However, understanding and predicting the molecular-level structure and thermodynamic behavior of polymeric surfaces remain challenging due to the complexity of interfacial interactions.
In this talk, I will present our computational efforts to elucidate the structure, dynamics, and energetics of polymers at interfaces using all-atom molecular dynamics (MD) simulations. By probing functional group orientations, adhesion mechanisms, and wetting behaviors, these simulations provide fundamental insights that complement experimental observations.
Building on this foundation, I will then discuss our integration of machine learning (ML) techniques to enhance the predictive capabilities of polymer surface properties. By developing ML models trained on simulation and experimental data, we aim to accelerate the estimation of polymer surface tensions and interfacial characteristics, bridging the gap between molecular-level simulations and macroscopic material performance. This combined approach—leveraging both physics-based modeling and data-driven methods—offers a powerful framework for advancing the rational design of polymeric interfaces.
Bio
Mesfin Tsige, Ph.D.
Professor
University of Akron
Dr. Mesfin Tsige is a Professor in the Department of Polymer Science at the University of Akron, Ohio. He earned his Ph.D. in condensed matter physics from Case Western Reserve University in Cleveland, Ohio, and completed a postdoctoral fellowship at Sandia National Laboratories in Albuquerque, New Mexico. Following this, he joined the faculty in the Department of Physics at Southern Illinois University in Carbondale, Illinois, where he became an Associate Professor. In 2010, he joined the University of Akron. Tsige’s research group focuses on interfacial science, using various simulation techniques to investigate diffusion, adhesion, wetting, self-assembly, and rheology. He has received numerous awards, including the ORAU Ralph E. Powe Jr. Faculty Enhancement Award, NSF CAREER award, and the 2022-23 University of Akron Outstanding Researcher Award for Career Achievement in Research.g.