"Molecular Simulations for Designing Sustainable Polymers in Energy and Biomedical Systems"

This event is sponsored by FAMU-FSU College of Engineering Department of Chemical & Biomedical Engineering.

Abstract: The global rise in energy and commodity demands has accelerated the need to transition toward circular economies with a reduced carbon footprint. Central to this vision is the development of energy-efficient synthesis, manufacturing, and energy conversion technologies, where polymer materials play an indispensable role. I use multi-scale simulations employing classical molecular dynamics, enhanced sampling, and Monte Carlo methods to design functional polymers with improved processability and recyclability, and to utilize renewable, bio-based polymers for high-performance materials and bioenergy. In this talk, I discuss molecular mechanisms controlling nanocellulose aggregation in solvent-based processing, and the role of bond-exchange kinetics in vitrimer rheology. I will also highlight how integrating simulations with experiments enables the generation of machine learning datasets for predicting solvents, processing conditions, and polymer chemistries.

Dr. Shalini J. Rukmani

Postdoctoral Research Associate

UT/ORNL Center for Molecular Biophysics

Materials Science and Engineering, University of Florida

Speaker Bio: Dr. Shalini J. Rukmani earned her Ph.D. in Materials Science and Engineering from the University of Florida and is a postdoctoral research associate at the UT/ORNL Center for Molecular Biophysics. She uses molecular dynamics to investigate structure– property relationships in soft materials for polymer upcycling, bioenergy, composites, and drug delivery. She also works on computational small-molecule drug discovery to overcome antibiotic resistance, addressing challenges in sustainable polymers and therapeutic design.