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

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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