Polyzwitterionic materials have emerged as tunable, functional materials with applications in biomedical implants, fuel cells, drug delivery, and synthetic skin. The stimuli responsive properties of these materials are thought to be derived from disruptions in the hydration layers of polybetaine functional groups. In this work we minimize self-interactions by modeling the hydration layer dynamic properties of short (30-mer) chains at temperatures ranging from just above the UCST to just above the Θ-temperature. These trends are then compared to the case where 100 mM NaCl is dissolved in solution. An increase of temperature increases hydration layer mobility as expected, but this effect is suppressed in the presence of NaCl, despite the low concentration. In this work we illustrate the long-range effects of this net neutral polymer on the solvent.

Atomistic molecular dynamics simulations of water soluble polybetaines

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ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.