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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.
- Source :
-
Modelling & Simulation in Materials Science & Engineering . Apr2021, Vol. 29 Issue 3, p1-15. 15p. - Publication Year :
- 2021
-
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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 09650393
- Volume :
- 29
- Issue :
- 3
- Database :
- Academic Search Index
- Journal :
- Modelling & Simulation in Materials Science & Engineering
- Publication Type :
- Academic Journal
- Accession number :
- 149903502
- Full Text :
- https://doi.org/10.1088/1361-651X/abe0aa