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Molecular dynamics simulations of the effect of shape and size of SiO2 nanoparticle dopants on insulation paper cellulose

Authors :
Song Zhang
Xu Li
Chao Tang
Qu Zhou
Source :
AIP Advances, Vol 6, Iss 12, Pp 125106-125106-7 (2016)
Publication Year :
2016
Publisher :
AIP Publishing LLC, 2016.

Abstract

The effect of silica nanoparticle (Nano-SiO2) dopants on insulation paper cellulose, and the interaction between them, was investigated using molecular dynamics simulations. The mechanical properties, interactions, and cellulose-Nano-SiO2 compatibility of composite models of cellulose doped with Nano-SiO2 were studied. An increase in Nano-SiO2 size leads to a decrease in the mechanical properties, and a decrease in the anti-deformation ability of the composite model. The binding energies and bond energies per surface area of the composite models indicate that the bonding interaction between spherical Nano-SiO2 and cellulose is the strongest among the four different Nano-SiO2 shapes that are investigated. The solubilities of the four composite models decrease with increasing Nano-SiO2 size, and the difference between the solubility of pure cellulose and those of the composite models increases with increasing Nano-SiO2 size. Good doping effects with the highest cellulose-Nano-SiO2 compatibility are achieved for the cellulose model doped with spherical Nano-SiO2 of 10 A in diameter. These findings provide a method for modifying the mechanical properties of cellulose by doping, perhaps for improving insulation dielectrics.

Details

Language :
English
ISSN :
21583226
Volume :
6
Issue :
12
Database :
OpenAIRE
Journal :
AIP Advances
Accession number :
edsair.doi.dedup.....775c27d03db166aa36cdc0748c728615