(33f) Data-Driven Design of Polymer Chemistry and Architecture for Tuning Rheological Properties

Soluble polymers play a critical role in diverse technological and industrial applications. These polymeric additives are incorporated into formulations ranging from high-performance lubricants and enhanced oil recovery mobilizing solutions to paints and cosmetics for their viscosity-modifying properties [1-4]. Their effectiveness stems from the intricate interplay between polymer microarchitecture—including unit chemistry, chain topology, and overall composition—and resulting solution behavior. Despite significant empirical development, rational design strategies that systematically link polymer structure to rheological performance remain elusive.

In this talk, I will present our recent work on developing data-driven methodologies to design soluble polymers as additives that tune rheological responses. Our tiered workflow begins with low-cost simulations that capture hydrodynamic interactions to efficiently probe polymer dynamics under shear. These simulations guide generative machine learning models [5] that propose candidate microarchitectures, which are iteratively refined through active learning to balance chemical exploration with fidelity to rheological targets. I will discuss key insights derived from these campaigns, highlighting design principles that lead to specific shear-thinning behaviors and exploring implications of synthetic constraints. By integrating advanced modeling and data-driven optimization with physical insight, this work provides a foundation to pursue development of sustainable, high-performance water-soluble polymers tailored to both industrial and emerging applications.

[1] Martini, A., Ramasamy, U. S. & Len, M. Review of Viscosity Modifier Lubricant Additives. Tribol. Lett. 66, 58 (2018).

[2] Gbadamosi, A. et al. Application of Polymers for Chemical Enhanced Oil Recovery: A Review. Polymers 14, 1433 (2022).

[3] Kästner, U. The impact of rheological modifiers on water-borne coatings. Colloids Surf. A: Physicochem. Eng. Asp. 183, 805–821 (2001).

[4] Dickinson, E. Hydrocolloids at interfaces and the influence on the properties of dispersed systems. Food Hydrocoll. 17, 25–39 (2003).

[5] Jiang, S., Dieng, A. B. & Webb, M. A. Property-guided generation of complex polymer topologies using variational autoencoders. npj Comput. Mater. 10, 139 (2024).