Solvent Remodeling in Single-Chain Amphiphilic Heteropolymer Systems

Abstract

Through molecular dynamics simulations, we demonstrate how single-chain nanoparticles (SCNPs) assembled via transient linkages in water can remodel in organic solvent. Methacrylate-based random heteropolymers (RHPs) have shown promise in an assortment of applications that harness their bio-inspired properties. While their molecular behavior has been broadly characterized in water, many newer applications include the use of organic solvent rather than bio-mimetic conditions in which the polymer assemblies, typically driven by the hydrophobic effect, are less well understood. Here, we examine a specific RHP system which forms compact globular morphologies in highly polar and non-polar environments while adopting extended conformations in solvents of intermediate polarity. We also demonstrate the pivotal role of electrostatic interactions between charge groups in low dielectric mediums. Finally, we compare high temperature anneal cycles to room temperature equilibrations to illuminate activation barriers to remodeling upon environmental changes.