Li, Lujuan and Xu, Xiaodong and Song, Pingan 
ORCID: https://orcid.org/0000-0003-1082-652X and Cao, Qianqian and Qiao, Xin and Xu, Zhiguang and Yang, Yang and Zuo, Chuncheng and Wang, Hao
(2021)
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.
Modelling and Simulation in Materials Science and Engineering, 29 (3):035012.
pp. 1-15.
ISSN 0965-0393
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.
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| Item Type: | Article (Commonwealth Reporting Category C) |
|---|---|
| Refereed: | Yes |
| Item Status: | Live Archive |
| Faculty/School / Institute/Centre: | Current - Institute for Advanced Engineering and Space Sciences - Centre for Future Materials (1 Jan 2017 -) |
| Faculty/School / Institute/Centre: | Current - Institute for Advanced Engineering and Space Sciences - Centre for Future Materials (1 Jan 2017 -) |
| Date Deposited: | 29 Nov 2021 01:11 |
| Last Modified: | 01 Dec 2021 01:59 |
| Uncontrolled Keywords: | Chain dynamics; Critical concentration; Effect of hydrogen; Molecular dynamics simulations; Molecular levels; Overall properties; Physical and mechanical properties; Poly (vinyl alcohol) (PVA) |
| Fields of Research (2008): | 09 Engineering > 0912 Materials Engineering > 091209 Polymers and Plastics 02 Physical Sciences > 0204 Condensed Matter Physics > 020403 Condensed Matter Modelling and Density Functional Theory |
| Fields of Research (2020): | 34 CHEMICAL SCIENCES > 3403 Macromolecular and materials chemistry > 340302 Macromolecular materials 34 CHEMICAL SCIENCES > 3407 Theoretical and computational chemistry > 340799 Theoretical and computational chemistry not elsewhere classified |
| Socio-Economic Objectives (2008): | E Expanding Knowledge > 97 Expanding Knowledge > 970103 Expanding Knowledge in the Chemical Sciences |
| Socio-Economic Objectives (2020): | 28 EXPANDING KNOWLEDGE > 2801 Expanding knowledge > 280105 Expanding knowledge in the chemical sciences |
| Identification Number or DOI: | https://doi.org/10.1088/1361-651X/abe0aa |
| URI: | http://eprints.usq.edu.au/id/eprint/44059 |
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