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

Abstract

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.

Interface damage and fracture mechanisms of a ceramic/polymer interface based on atomic-scale simulations

“…25,28,34,35 They also mentioned the phenomenon that the interface strength and fracture energy increase with the increase of stretching speed. However, the interface strength of the polymer/SiO 2 interface measured experimentally is between 10 and 70 MPa, 25,29,30,56 which is much smaller than the results obtained in the MD simulations. This discrepancy occurs because of the following reasons: According to Fig.…”

Acrylate and Methacrylate Polymers’ Applications: Second Life with Inexpensive and Sustainable Recycling Approaches

“…Wu et al [ 108 ] have investigated the effect of the surface structure of SiO 2 particles, treated with polysiloxanes with similar chain length (KH550, KH560 or KH570), on the mechanical characteristic and water vapor permeability of a poly(methyl acrylate)/SiO 2 nanocomposites. PMA/KH570-SiO 2 and PMA/KH550-SiO 2 showed the highest tensile strength ( Figure 11 a) and elongation at break ( Figure 11 b) at the same filler content.…”

Spherical PEG/SiO2 promising agents for Lamivudine antiviral drug delivery, a molecular dynamics simulation study

“…The spherical shape of silica coating has a larger surface area and less toxicity, and its good thermal and mechanical properties can improve the properties of composites 21 . Match et al investigated the adsorption of ibuprofen on various forms of silica NPs using atomic models.…”