Dynamic behaviour of water molecules in heterogeneous free space formed in an epoxy resin

Although an epoxy resin is a stable material, it absorbs moisture over a long period of time, causing deterioration of its material properties. We here applied a full-atomistic molecular dynamics (MD) simulation to study where water molecules exist in an epoxy resin and how they dynamically behave. First, the curing reaction was simulated to obtain a network structure so that the time course of the density, and thereby the free space, in the resin were obtained. The results made it possible to discuss the formation and size distribution of the free spaces which were not connected to each other. Then, a few percent of water were inserted into the free space of the cured epoxy resin to examine the location and dynamics of their molecules. We found that several water molecules were clustered at a preferred site, where hydrogen bonds can be formed with hydroxy, ether and amino groups of the network, in the free space, and they heterogeneously moved from there to other sites.