Molecular Dynamic Simulation of Thymol Release from PVA-based Antibacterial Film under Different Temperature

摘要

The release precess and mechanism of thymol from PVA/thymol system is studied based on molecular dynamic simulation under different temperature conditions. PVA/thymol model of polymer was studied by Molecular dynamics simulation and PVA as the research matrix, then add some necessary antibacterial (thymol). The release process of thymol in polyvinyl alcohol polymer materials was researched under the change of different temperature conditions from three micro-characteristics angles: the mean square displacement, diffusion coefficient and free volume. Results: The free volume fraction of thymol molecules in PVA films will increase with the increase of temperature rising, diffusion coefficient of thymol molecules in PVA films also increases with the increase of temperature rising of polymer film. It also provides a good method for the diffusion about small molecules in polyvinyl alcohol. Conclusion: temperature has an important effect on the release of antimicrobial agents in packaging materials.