Molecular dynamics simulation of content of bound water in ethylene glycol and glycerol solution

Abstract

In this paper, the content of bound water was studied to evaluate the cryoprotective properties of ethylene glycol and glycerol solution. Molecular dynamic models for the solution were built, the classification principle and statistical methods of water molecules in solutions were presented, respectively. The content of bound water with various hydroxyl molarity at different temperatures was obtained through molecular dynamic simulation. The results reveal that the content of bound water increases with increasing hydroxyl molarity, but decreases with increasing temperature. It was found that, the content of bound water in ethylene glycol solution is always slightly more than that in glycerol solution, regardless of whether the temperature increases or not.