Molecular dynamics simulation of PVA in alcohol-water mixed solvent

Abstract

Polyvinyl alcohol (PVA) is a kind of excellent performance of film-forming material, widely used in the field of medicine, and food. In order to explore the dissolved in the ethanol-water mixed solvent process, this paper uses the molecular simulation method to study the influence of molecular interaction of PVA-water-ethanol content when the concentration of ethanol changes and calculate the solubility parameters, the radial distribution function and coordination number of the hybrid system. The results show that all substances in the ternary system could form hydrogen bonds with each other, and with the increase of ethanol content, the hydrogen bond between PVA-water and water-ethanol gradually strengthened, indicating that PVA has good hydrophilic properties. In high concentration ethanol solution, the coordination number of PVA-water is larger than that of PVA-ethanol, which further demonstrates the above conclusion. The research on polyvinyl alcohol in this work will be of great value to the selection of solvent in the preparation process of film agent.