Brandon K. Phan

Advisor: Rampi Ramprasad

will defend a doctoral thesis entitled,

Polymer informatics advancements to accelerate the design of sustainable packaging materials

On

Wednesday, November 19th at 10 a.m.
MRDC Room 3515
 Virtually via MS Teams or Zoom 

https://tinyurl.com/3acfxf9x

Committee
            Dr. Rampi Ramprasad- School of Materials Science and Engineering (advisor)
            Dr. Guoxiang (Emma) Hu - School of Materials Science and Engineering
            Dr. Karl Jacob- School of Materials Science and Engineering

      Dr. Ryan Lively- School of Chemical and Biomolecular Engineering 
            Dr. Sridhar Ranganathan- Kimberly-Clark

Abstract

The advent of polymers sparked immediate innovation in design, especially in the realm of packaging materials, which constitute a significant portion of contemporary polymer usage. However, conventional packaging materials are designed within a linear economy framework, often leading to persistent environmental challenges due to limited end-of-life management. Addressing this issue requires the development of sustainable polymers that balance high-performance properties with recyclability, including chemical depolymerization, biodegradation, and the use of bio-derived feedstocks.

This thesis presents a comprehensive polymer informatics workflow that integrates computational simulations, predictive machine learning models, and digital polymerization reactions to accelerate the design and discovery of sustainable packaging materials. High-throughput molecular dynamics and Monte Carlo simulations generate low-fidelity data, which, when combined with experimental measurements, improve predictive accuracy across key properties such as gas and water permeability, mechanical strength, and thermal stability. Multi-task learning models enable reliable extrapolation to unexplored chemical spaces, guiding the screening of millions of hypothetical polymers generated through virtual forward synthesis.

The workflow is applied to ring-opening polymerization (ROP) polymers, resulting in the identification of promising candidates and the experimental validation of one polymer, poly(dioxanone), which exhibits strong water barrier performance. A Python-based package was also developed to standardize simulation workflows and facilitate broader adoption within the scientific community. Overall, this work demonstrates the potential of polymer informatics to accelerate the discovery of high-performance, environmentally responsible packaging materials, forging a path toward a more sustainable future by closing the loop on polymer design and addressing critical environmental challenges.