Characterization of highly oriented polyimides using molecular simulations
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We have studied the density and mechanical properties of three polyimides at different temperatures using molecular mechanics and molecular dynamics simulation. Mechanical properties such as Young's modulus, bulk modulus and shear modulus, and full elastic constant matrices in full elastic constant matrices in full ranges are available from the molecular mechanics simulation. Comparison of the simulated Young's modulus along the chain direction with the experimental data exhibits the correct trend for the three polyimides in both the molecular mechanics and the molecular dynamics. The simulation results also predict the increase of the density, the Young's modulus along the chain direction and bulk modulus with the decrease of temperature. The Young's modulus from the dynamics simulation is about two times higher than the experimental value at each temperature for each polyimide. The fact that the Young's modulus along the chain directions from the molecular mechanics and the molecular dynamics simulation at low temperature are consistent suggests that this discrepancy between the experiment and the simulation is not due to the simulation methodology but due to the other factors such as lack of defects in the model systems.
