The Relationship between Structure and Performance of Different Polyimides Based on Molecular Simulations.

A polyimide (PI) molecular model was successfully constructed to compare the performance of PIs with different structures. In detail, the structure of the cross-linked PI resin, the prepolymer melt viscosity, and the glass-transition temperature (T) were investigated using molecular simulations. The results indicate that benzene ring and polyene-type cross-linked structures dominate the properties of the PIs. Moreover, the prepolymer melt viscosity simulations show that the 6FDA-APB and the ODPA-APB systems have a low viscosity. The results for the T and the distribution dihedral angle reveal that the key factor affecting bond flexibility may be the formation of a new dihedral angle after cross-linking, which affects the T. The above results provide an important reference for the design of PIs and have important value from the perspective of improving the efficiency of new product development.