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

To improve the interfacial combination of jute fiber reinforced polymer composites, sol-gel method was used to deposit nano-SiO 2 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-SiO 2 layer on jute fibers. In addition, the multiscale modeling of nano-SiO 2 deposited on jute fibers was established. The results showed that the deposition effect could be affected by the morphologies of nano-SiO 2 layer including gel, array and aggregated particles. Compared with nano-SiO 2 gel and aggregated nano-SiO 2 particles, nano-SiO 2 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-SiO 2 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-SiO 2 layer. C–O–Si chemical bond could provide with the strong interfacial strength between the jute fiber and nano-SiO 2 layer. [ABSTRACT FROM AUTHOR]