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

ABSTRACT: 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

SUBMITTER: Orenha RP 

PROVIDER: S-EPMC12903512 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature