Insights into the hydrogen-bond cross-linking effects of small multiamine molecules on physical and mechanical properties of poly(vinly alcohol) by molecular dynamics simulations
Article
Article Title | Insights into the hydrogen-bond cross-linking effects of small multiamine molecules on physical and mechanical properties of poly(vinly alcohol) by molecular dynamics simulations |
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ERA Journal ID | 4986 |
Article Category | Article |
Authors | Li, Lujuan (Author), Xu, Xiaodong (Author), Song, Pingan (Author), Cao, Qianqian (Author), Qiao, Xin (Author), Xu, Zhiguang (Author), Yang, Yang (Author), Zuo, Chuncheng (Author) and Wang, Hao (Author) |
Journal Title | Modelling and Simulation in Materials Science and Engineering |
Journal Citation | 29 (3), pp. 1-15 |
Article Number | 035012 |
Number of Pages | 15 |
Year | 2021 |
Place of Publication | United Kingdom |
ISSN | 0965-0393 |
1361-651X | |
Digital Object Identifier (DOI) | https://doi.org/10.1088/1361-651X/abe0aa |
Web Address (URL) | https://iopscience.iop.org/article/10.1088/1361-651X/abe0aa |
Abstract | Small organic multiamine and multihydroxyl molecules have great potential for enhancing overall properties of poly(vinyl alcohol) (PVA) through the cross-linking effect of hydrogen bonds. However, experimentally there remains a remarkable lack of insightful understanding of the cross-linking effect on a molecular level. In the work, we report molecular dynamics simulations to reveal the cross-linking effect of hydrogen bonds of tetraaminopyrimidine (4N-2456) molecules on the structure, chain dynamics and mechanical properties of the PVA matrix. It was found that the addition of 4N-2456 leads to a nonlinear decrease of the free volume of PVA. A critical concentration of 4N-2456, about 5 wt%, was identified, resulting in the formation of 4N-2456 clusters. At this concentration, the PVA chains show the relatively slow mobility, the higher glass transition temperature and elastic modulus. Further increasing the 4N-2456 concentration enhances aggregation, and conversely weakens the interactions of hydrogen bonds between the PVA chains. Our work offers an understanding of how the 4N-2456 molecules influence the PVA chain dynamics and mechanical properties of the PVA matrix on molecular level. |
Keywords | Chain dynamics; Critical concentration; Effect of hydrogen; Molecular dynamics simulations; Molecular levels; Overall properties; Physical and mechanical properties; Poly (vinyl alcohol) (PVA) |
Contains Sensitive Content | Does not contain sensitive content |
ANZSRC Field of Research 2020 | 340302. Macromolecular materials |
340799. Theoretical and computational chemistry not elsewhere classified | |
Public Notes | Files associated with this item cannot be displayed due to copyright restrictions. |
Byline Affiliations | Centre for Future Materials |
Zhejiang A & F University, China | |
Jiaxing University, China | |
Zhejiang University of Technology, China | |
China-Australia Institute for Advanced Materials and Manufacturing, China | |
Jilin University, China | |
Institution of Origin | University of Southern Queensland |
https://research.usq.edu.au/item/q6vv4/insights-into-the-hydrogen-bond-cross-linking-effects-of-small-multiamine-molecules-on-physical-and-mechanical-properties-of-poly-vinly-alcohol-by-molecular-dynamics-simulations
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