Molecular dynamics simulation and performance analysis of polyimide/aramid blends.

Area of Science:

• Polymer Science
• Materials Science
• Computational Chemistry

Background:

• Polyimide (PI) and aramid are functional polymers with applications in fire prevention and arc resistance.
• Blending polymers can enhance properties and reduce costs, making PI/aramid blends important for improving polyimide performance.

Purpose of the Study:

• To investigate the compatibility and properties of polyimide (PI) and aramid blends.
• To analyze the effects of different mass ratios on the binding energy, diffusion, and mechanical properties of PI/aramid composites.

Main Methods:

• Constructed PI/aramid composite system models using Materials Studio software.
• Performed molecular dynamics simulations using the Forcite module with the COMPASS II force field.

Main Results:

• Molecular dynamics simulations confirmed compatibility between PI and aramid.
• Increased aramid content in PI/aramid blends improved binding energy and mechanical properties.
• Higher aramid content was found to limit gas molecule diffusion.

Conclusions:

• The study provides theoretical guidance for experimental research on PI/aramid blends.
• Simulation results can help shorten research time and reduce costs for developing advanced PI materials.