Molecular Dynamic Simulation of Thymol Release from PVA-based Antibacterial Film under Different Temperature
- Xian-Tao Zhang, Meng-Ya Li, Xiu-Ling Huang
- Corresponding Author
- Xian-Tao Zhang
Available Online November 2016.
- https://doi.org/10.2991/ceis-16.2016.62How to use a DOI?
- molecular dynamics simulation; release mechanism; temperature
- 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.
- Open Access
- This is an open access article distributed under the CC BY-NC license.
Cite this article
TY - CONF AU - Xian-Tao Zhang AU - Meng-Ya Li AU - Xiu-Ling Huang PY - 2016/11 DA - 2016/11 TI - Molecular Dynamic Simulation of Thymol Release from PVA-based Antibacterial Film under Different Temperature BT - 2016 International Conference on Computer Engineering and Information Systems PB - Atlantis Press SN - 2352-538X UR - https://doi.org/10.2991/ceis-16.2016.62 DO - https://doi.org/10.2991/ceis-16.2016.62 ID - Zhang2016/11 ER -