Abstract
Since it has been reported that materials with good blood compatibility contain intermediate water, we have tried to represent hydration on surface of biomaterials by molecular dynamics simulation to evaluate biocompatibility in this study. Poly (2-methoxyethyl acrylate), known as a good biocompatible polymer, and poly (2-methoxyethyl methacrylate) were selected as object materials. Firstly, 50mer material was build and optimized geometrically. Adsorption energies of water were compared between oxygen atoms of three-pattern functional groups: methoxy oxygen, ester-linked carbonyl oxygen, and ester-linked oxygen. When the number of H2O molecules changed to 25, 50 and 100, adsorption energy of oxygen-H2O and H2O energy itself were observed and compared in three cases. Secondly, 50mer material adsorbing 50 H2O molecules was packed with a plenty of H2O molecules in a periodic cell. Molecular dynamic simulation was conducted and analyzed under the equilibrium state. Movement of inner H2O and outer H2O of materials were calculated to indicate mobility of intermediate water. In this presentation, we show the existence of intermediate water at the biointerface.
