A combined experimental and molecular dynamics simulation study on customizing surface chemistry of graphene oxide toward high‐performance natural rubber composites

Abstract

Modification of fillers and enhancement of the dispersion and compatibility of fillers in a rubber matrix is an effective way to improve the comprehensive performance of rubber. In this work, graphene oxide (GO) was modified with each of polyvinylpyrrolidone, 1-allyl-3-methylimidazole hydrochloride and 1-butyl-3-methylimidazole hexafluorophosphate. Then, modified GO/natural rubber (NR) composites were fabricated using a latex-mixing method. By combining experiments and molecular simulation, we investigated the relationship between the microstructures and properties of the modified GO/NR composites. Results showed that the polyvinylpyrrolidone-modified GO/NR composite had the smallest fractional free volume and mean square displacement, which led to excellent solvent resistance, and dynamic and physical mechanical properties. This study provides new insights into the design of high-performance GO/NR composites at the molecular level.

Special issue: polymer science and engineering of elastomers stretching elastomers to their limits

“…This issue presents recent research that combines experiments with simulation to customize and optimize interfacial interactions of graphene oxide to natural rubber. 4 This issue delves into the importance of polyisoprene microstructures in the preparation of styrene-butadiene rubber blends with butyl rubber, further demonstrating the importance of microstructural control in polydienes for optimization of mechanical performance. 5 Hydrogenation of polydienes enables the preparation of more thermo-oxidatively stable polymers with the quantitative removal of adjacent allylic hydrogens in the polydiene main chain.…”