Solvation-Driven Self-Assembly of Polyetheramine–Epoxide Gels: Insights from Molecular Simulations

Polymer-based materials have emerged as promising platforms for controlled nutrient delivery in agriculture, offering enhanced efficiency and sustainability. In this study, we performed molecular dynamics simulations to investigate the self-assembly mechanism of Medipacs epoxy polymer (MEP113) vesicles in aqueous environments. We show that MEP113 concentration critically influences its aggregation behavior: the simulation in the gas phase (vacuum) favors polymer clustering, while aqueous solvation promotes molecular dispersion through hydration effects. Radial distribution function (RDF) analyses revealed that water disrupts direct polymer–polymer interactions, altering the solute organization, especially at higher polymer concentrations. We analyzed structural parameters such as radius of gyration and end-to-end distance measurements and found that solvated systems undergo conformational expansion, contrasting with the compact arrangements observed in dry conditions. Additionally, noncovalent interaction analyses highlighted the key roles of hydrogen bonding and van der Waals forces in stabilizing MEP113 assemblies in solution. These insights advance the rational design of nanostructured polymer systems for applications in agriculture and nanotechnology.