Multiscale modeling of nano-SiO2 deposited on jute fibers via macroscopic evaluations and the interfacial interaction by molecular dynamics simulation

Abstract

To improve the interfacial combination of jute fiber reinforced polymer composites, sol-gel method was used to deposit nano-SiO2 layer on the surface of jute fibers. The macroscopic evaluations and molecular dynamics (MD) simulation were carried out to characterize the deposition effect of nano-SiO2 layer on jute fibers. In addition, the multiscale modeling of nano-SiO2 deposited on jute fibers was established. The results showed that the deposition effect could be affected by the morphologies of nano-SiO2 layer including gel, array and aggregated particles. Compared with nano-SiO2 gel and aggregated nano-SiO2 particles, nano-SiO2 array may fill up the surface flaws of jute fibers efficiently, which would eliminate the stress concentration and lotus leaf effect on the jute fibers. The surface energy and tensile strength of jute fibers coated with nano-SiO2 array were increased by 9.79% and 16.47%, respectively. Additionally, MD simulation confirmed that non-bonding and C–O–Si chemical bonding interactions guaranteed the interfacial combination between the jute fiber and nano-SiO2 layer. C–O–Si chemical bond could provide with the strong interfacial strength between the jute fiber and nano-SiO2 layer.