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

Area of Science:

• Materials Science
• Polymer Chemistry
• Computational Chemistry

Background:

• Polyimides (PIs) are advanced polymers with diverse applications.
• Understanding structure-property relationships is crucial for PI development.
• Molecular modeling offers a powerful tool for predicting polymer performance.

Purpose of the Study:

• To construct a polyimide molecular model for performance comparison.
• To investigate the influence of cross-linked structures on PI properties.
• To evaluate prepolymer melt viscosity and glass-transition temperature (Tg) using simulations.

Main Methods:

• Development of a polyimide (PI) molecular model.
• Utilizing molecular simulations to analyze cross-linked PI resin structures.
• Investigating prepolymer melt viscosity and glass-transition temperature (Tg).

Main Results:

• Benzene ring and polyene cross-linked structures were identified as dominant factors in PI properties.
• Simulations indicated low melt viscosity for 6FDA-APB and ODPA-APB systems.
• New dihedral angle formation post-cross-linking was found to be a key factor affecting Tg by influencing bond flexibility.

Conclusions:

• The study provides critical insights into polyimide (PI) structure-property relationships.
• Findings offer a valuable reference for designing novel PIs.
• This research enhances the efficiency of new polyimide product development.