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. (19th March 2021)

• Record Type: Journal Article
• Authors: Li, Lujuan; Xu, Xiaodong; Song, Pingan; Cao, Qianqian; Qiao, Xin; Xu, Zhiguang; Yang, Yang; Zuo, Chuncheng; Wang, Hao
• Is Part Of: Modelling and simulation in materials science and engineering. Volume 29:Number 3(2021)
• Publication Date: 2021-03-19
• Subjects: poly (vinyl alcohol) -- molecular dynamics simulations -- hydrogen-bond -- chain dynamics -- mechanical property; Materials -- Mathematical models -- Periodicals; Matériaux -- Modèles mathématiques -- Périodiques; Materials -- Mathematical models; Periodicals; 620.00113
• DOI: 10.1088/1361-651X/abe0aa
• Languages: English
• ISSNs: 0965-0393

Abstract

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.