Effects of Multipolar Interactions on Local Structure and Dynamics in Polyzwitterion Melts

Polyzwitterions, with both positive and negative charges within each monomer, exhibit intriguing structural and dynamic behaviors. Dipole-dipole interactions and chain connectivity are believed be the most important factors in affecting local ordering and dynamics in the melts of polyzwitterions. In this study, we use coarse-grained molecular dynamics (CGMD) simulations with explicit charges to study the effects of multipolar interactions on key properties, such as the static structure factor, the glass transition temperature (Tg), segmental dynamics, and isothermal fragility. Our results suggest that the existence of dipole-dipole correlations strongly influence the local packing and segmental dynamics. By comparing these findings to uncharged linear polymers, we highlight how dipolar interactions drive both microscopic and macroscopic behaviors, positioning polyzwitterions as promising candidates for future applications in polyelectrolyte-based materials.