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Equilibrium Swelling of an Epoxy‐Resin in Contact with Water – A Molecular Dynamics Simulation Study
Author(s) -
Dömötör Gyula,
Hentschke Reinhard
Publication year - 2004
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.200400018
Subject(s) - epoxy , molecular dynamics , swelling , schematic , curing (chemistry) , materials science , composite material , chemistry , thermodynamics , physics , computational chemistry , electronic engineering , engineering
Full Paper: We have studied the equilibrium swelling of an idealized model network based on a realistic epoxy‐resin in contact with water using the molecular dynamics simulation method. We use a novel method to measure the water chemical potential inside the network as function of water concentration. The equality of the water chemical potential computed in this fashion with the bulk water chemical potential under the same thermodynamic conditions determines the equilibrium water content and the swelling ratio. We study the dependence of the water content as function of temperature and as function of the size of the atomic partial charges.Schematic representation of the simulation volume. Spheres represent epoxy units with n = 0. The dashed lines represent curing agent units with m = 5.