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

TL;DR

This study uses simulations to understand how a polymer self-assembles in water, which could improve nutrient delivery in agriculture.

Contribution

The study reveals how solvation affects the self-assembly of Medipacs epoxy polymer (MEP113) through molecular simulations.

Findings

Higher polymer concentrations lead to different aggregation behaviors in vacuum versus aqueous environments.

Water disrupts polymer–polymer interactions, promoting dispersion and conformational expansion.

Hydrogen bonding and van der Waals forces stabilize MEP113 assemblies in solution.

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 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.

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