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

DOI

10.2991/ceis-16.2016.62How to use a DOI?

Keywords

molecular dynamics simulation; release mechanism; temperature

Abstract

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.

Copyright

© 2017, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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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  - Proceedings of the 2016 International Conference on Computer Engineering and Information Systems
PB  - Atlantis Press
SP  - 308
EP  - 311
SN  - 2352-538X
UR  - https://doi.org/10.2991/ceis-16.2016.62
DO  - 10.2991/ceis-16.2016.62
ID  - Zhang2016/11
ER  -