A molecular dynamics study of water transport inside an epoxy polymer matrix

摘要: Abstract Classical all-atom molecular dynamics simulations were used to build and study a polymer network model of EPON-828 as an epoxy diethylenetriamine cross-linker. A cut-off based cross-linking algorithm was adopted make the bonds network. step-wise process implemented achieve with maximum conversion 0.8. Based on uniaxial stress–strain response elastic, bulk strain moduli determined found match previous experimental simulation studies. Water transport inside networks analyzed by preparing models containing different amounts water. The water–epoxy hydrogen bonding interactions strongly influence diffusion water molecules in polymer. Radial distribution functions, volume swelling analysis mean squared displacements indicated two types matrix. Water-matrix dominates during initial sorption then water–water gradually increase their forming bigger clusters.