Computational Insights into the Conformational Behaviors and Structure-Property Relationships of Functional Polymers via Coarse-Grained Modeling

Zwitterionic polymers are a class of functional polymers characterized by the presence of both anionic and cationic groups within a single polymer chain. Zwitterionic polymers exhibit distinctive solution behavior arising from the interplay between electrostatic correlations, chain architecture, and solvent-mediated interactions. Here, a generic coarse-grained molecular dynamics framework is employed to investigate the conformational properties of bottlebrush-like zwitterionic polymers in dilute solution. By systematically varying carbon spacer length, temperature, solvent quality, and charge presence, we characterize polymer conformations using the radius of gyration, hydrodynamic radius, and intrinsic viscosity. The results show that increasing temperature leads to chain contraction, whereas larger carbon spacer lengths promote expanded conformations through increased charge separation and electrostatic excluded-volume contributions. Solvent quality further regulates chain dimensions, with good solvent conditions favoring expansion and poor solvent conditions driving contraction and convergence toward uncharged-polymer behavior.