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Open AccessArticle

Surface Modification Design for Improving the Strength and Water Vapor Permeability of Waterborne Polymer/SiO2 Composites: Molecular Simulation and Experimental Analyses

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School of Materials Science & Engineering, Shaanxi University of Science and Technology, Xi’an 710021, China
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Key Laboratory of Leather Cleaner Production, China National Light Industry, College of Bioresources Chemical and Materials Engineering, Shaanxi University of Science and Technology, Xi’an 710021, China
3
Shaanxi Collaborative Innovation Center of Industrial Auxiliary Chemistry and Technology, Xi’an 710021, China
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Department of Applied Chemistry, School of Science, Northwestern Polytechnical University, Xi’an 710129, China
*
Authors to whom correspondence should be addressed.
Polymers 2020, 12(1), 170; https://doi.org/10.3390/polym12010170
Received: 31 July 2019 / Revised: 4 January 2020 / Accepted: 7 January 2020 / Published: 9 January 2020
Polymer-based nanocomposites properties are greatly affected by interfacial interaction. Polyacrylate nanocomposites have been widely studied, but few studies have been conducted on their interface mechanism. Therefore, there was an urgent demand for providing a thorough understanding of the polymethyl acrylate/SiO2 (PMA/SiO2) nanocomposites to obtain the desired macro-performance. In this paper, a methodology, which combined molecular dynamics simulation with experimental researches, was established to expound the effect of the surface structure of SiO2 particles which were treated with KH550, KH560 or KH570 (KH550-SiO2, KH560-SiO2 and KH570-SiO2) on the mechanical characteristic and water vapor permeability of polymethyl acrylate/SiO2 nanocomposites. The polymethyl acrylate/SiO2 nanocomposites were analyzed in binding energy and mean square displacement. The results indicate that PMA/KH570-SiO2 had the highest tensile strength, while PMA/KH550-SiO2 had the highest elongation at break at the same filler content; KH550-SiO2 spheres can significantly improve water vapor permeability of polyacrylate film. View Full-Text
Keywords: interfacial interaction; molecular dynamics simulation; composites; surface modification interfacial interaction; molecular dynamics simulation; composites; surface modification
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MDPI and ACS Style

Wu, Y.; Ma, J.; Liu, C.; Yan, H. Surface Modification Design for Improving the Strength and Water Vapor Permeability of Waterborne Polymer/SiO2 Composites: Molecular Simulation and Experimental Analyses. Polymers 2020, 12, 170.

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