Proceedings of the 2016 International Conference on Computer Engineering and Information Systems

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

Authors
Xian-Tao Zhang, Meng-Ya Li, Xiu-Ling Huang
Corresponding Author
Xian-Tao Zhang
Available Online November 2016.
DOI
https://doi.org/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.
Open Access
This is an open access article distributed under the CC BY-NC license.

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Proceedings
2016 International Conference on Computer Engineering and Information Systems
Part of series
Advances in Computer Science Research
Publication Date
November 2016
ISBN
978-94-6252-283-1
ISSN
2352-538X
DOI
https://doi.org/10.2991/ceis-16.2016.62How to use a DOI?
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  -