Molecular dynamics simulation to enhance the mechanical and tribological properties of polyimide composites by graphene reinforcement

Abstract

Abstract Background: Polyimide is one of the organic polymer materials with the best comprehensive performance. It has outstanding mechanical properties, excellent thermal stability and excellent corrosion resistance, but pure polyimide has high coefficient of friction and wear rate. By combining graphene with polyimide, the mechanical properties of the composite are significantly reformatived, and the friction coefficient and wear rate can be reduced. Objective: The molecular models were developed to study the mechanical and tribological properties of graphene as a reinforced material. Methods: In this paper, the mechanical properties and friction and wear mechanism of materials are studied by molecular dynamics method from the microscopic point of view. The Young’s modulus and hardness of composites were calculated using the strain constant method. Results: Molecular dynamics simulation results expressed that the Young’s modulus and hardness of polymer composites benefited by approximately 115% and 42%, respectively, after the addition of the graphene-reinforced material. The average friction coefficient and wear rate of polymer composites fall by 35% and 48%, respectively. Through the calculation and statistics of the micro-information in the process of friction simulation, the internal mechanism of various situations is revealed in the atomic dimension. Conclusions: Graphene can adsorb on the surface of polymer chain segment, a strong polymer matrix, through van der Waals and electrostatic forces and can effectively resist external loading.