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Polyimide Polymer Simulations through Coarse-Grained Modeling: Prediction of Structure, Physical Properties, and Gas

Amro M O Mohamed¹, Ioannis G Economou¹, Hae-Kwon Jeong^2,3

¹Chemical Engineering Program, Texas A&M University at Qatar, P.O. Box 23874, Doha 122104, Qatar.

The Journal of Physical Chemistry. B

|April 30, 2025

Summary

New coarse-grained force field parameters accurately predict polyimide properties and gas separation performance. These parameters enable the development of advanced materials for targeted applications, improving simulations of polymers like 6FDA-based polyimides.

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Assembly and Characterization of Polyelectrolyte Complex Micelles

Assembly and Characterization of Polyelectrolyte Complex Micelles

Published on: March 2, 2020

Area of Science:

Polymer Science
Computational Chemistry
Materials Science

Background:

6FDA-based polyimides are crucial for gas separation membranes.
Accurate simulation of polyimide properties is essential for material design.
Developing reliable coarse-grained (CG) models is key for efficient simulations.

Purpose of the Study:

To develop and validate CG force field parameters for 6FDA-based polyimides.
To predict polymer properties like specific volume and density.
To simulate gas separation performance and mechanisms in polyimides.

Main Methods:

Developed CG models using atomistic descriptors.
Employed multiple linear regression for property prediction.
Performed gas separation simulations using newly developed CG parameters.
Validated simulations against experimental data for CO2/CH4, O2/N2, and propylene/propane separations.

Main Results:

CG models accurately predicted specific volume.
Parameters correlated with diamine structure and predicted density.
Simulations showed excellent agreement with experimental solubility, diffusion, and permeability selectivity.
Identified sorption and diffusion as key separation mechanisms.

Conclusions:

The developed CG force field parameters are effective for simulating 6FDA-based polyimides.
The parameters provide a reliable tool for predicting polymer properties and gas separation performance.
This work facilitates the design of novel polyimide materials for specific applications.