Molecular Dynamics Simulation Study of Motions and Interactions of Water in a Polymer Network

摘要: Molecular dynamics simulation was conducted of the interactions and water in a fully cured stoichiometric epoxy-amine network with moisture content ranging from 0 to 4.75 mol/L (0 8 wt %). Three types hydrogen bonds (HBs) were identified dry network. Each those three HBs involves hydroxyl group (HO) one acceptors:  oxygen (OH), ether (OC), or nitrogen tertiary amine (NC). The majority absorbed molecules are located vicinity polar groups on polymer breaks up some initially present forms new ones, both other molecules. total number per molecule reaches 1.6 at 3.80 (6 %) content, well below value 3.26 for bulk liquid water. orientational motion is anisotropic:  rotation vector...