Studies on Mechanical Properties and Optimization Model of PI/SiO₂ Nanocomposite Based on Materials Studio

Abstract

The unit cell models of PI/SiO2 nanocomposite was built by Materials Studio. The stiffness matrix and mechanical properties parameters such as Young modulus, shear modulus, bulk modulus and Poisson ratio of the unit cells were achieved after molecular dynamic (MD) optimizations and calculations. The influence factors on the mechanical properties of nanocomposite were analyzed. Finally, the optimization model was achieved.

Promoting Cross-Link Reaction of Polymers by the Matrix–Filler Interface Effect: Role of Coupling Agents and Intermediate Linkers

“…Molecular dynamics (MD) simulation offers an effective approach to studying the influence of microstructural features on mechanical performance, providing complementary insight and guidance to experimental research. − MD simulation not only predicts static properties such as glass transition temperature, Young’s modulus, and storage modulus but also is able to explore the relationship between microstructural elements (such as network defects, chain sequences, and reaction sites) and macroscopic mechanical behavior. − More importantly, in terms of network construction, MD simulation is able to construct a network structure with a controllable cross-linking degree. − …”

Synthesis, Characterization and Thermal Properties of SiO₂/Pi Composite Film

“…The varieties of new materials were created unceasingly, such as SiO 2 / polyimide (PI) composite films. After SiO 2 is added to the polyimide, the mechanical properties [1] , the multifunctional thermal and insulation characteristics [2] , the creep resistance [3] of the SiO 2 /PI composite films can be remarkably reinforced. SiO 2 could reduce specific heats and increase thermal conductivities [4] and the radiation induced conductivity [5] of the films.…”