Molecular Design of Green Polymers for Fabric Surface Modification: A Multiscale Computer Simulation Approach
Project Overview
Molecular Design of Green Polymers for Fabric Surface Modification: A Multiscale Computer Simulation Approach This project develops computational methods for screening greener, non-petroleum-based soil-release polymers (SRPs) used in fabric care products.
We used modelling techniques, including dissipative particle dynamics (DPD) and well-tempered metadynamics, to explore how different polymer architectures behave, both in solution and in the presence of a model polyester surface. Our results helped visualise, on a molecular level, what was actually happening in the neighbouring research group's laboratory experiments.
What were the key results of your research project?
- Working computational workflows that provide insights on the aggregation in solution and surface adsorption of a soil-release polymer.
- Polymer angle stiffness and thermodynamics played a big role in correct model parametrization.
- Commercial SRP core is more likely to aggregate compared to the proposed greener core for the same architecture and so making it less likely to stick to a surface.
- As branching increases, so does the dimerization free energy which hinders surface absorption and therefore the key factor contributing to underperformance of an SRP core.
A presentation of this research will be shared here and on our YouTube site when available.
How do you feel you have benefitted from completing this internship and has it made you consider future career paths?
This internship gave me real insight into what it's like to work within a research group, applying theory from lectures to an actual research problem rather than just reading about it. Using techniques like dissipative particle dynamics and metadynamics to model polymer behaviour, and seeing that work help explain what was happening in a collaborating lab, gave me a much deeper understanding of the material than lectures alone could.
The experience also significantly strengthened my computational skills and introduced me to new methods and software, while troubleshooting simulations and working through problems independently taught me a level of practical problem-solving that's hard to get from a taught course. It's left me genuinely excited about where computational chemistry is heading and how the skills I've built this summer will benefit me going forward.
More than anything, this summer has made me want to pursue a PhD in computational chemistry — having had a real taste of day-to-day research life, I feel much more confident it's the right path for me.
Download a copy of the presentation slides
Internships 2026 - Kinga Kornas