ArticlePolymers2026
Investigation of the Influence of Thermodynamic and Kinetic Flexibility of Polymer Chains in Thermoplastic Polyimides on Their Thermal and Mechanical Properties: Experiment and All-Atom Computer Simulations.
Article in Polymers, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
The impact of force field models on the thermal and mechanical characteristics of polyimides was comprehensively examined for the first time. Polyimides (PI) are heterocyclic polymers with outstanding thermal and chemical stabilities and excellent dielectric properties. In this study, we used all-atom molecular dynamics (MD) simulations to examine how the flexibility of the dianhydride fragment affects the thermal and mechanical properties of three polyimides: PMDA-ODA, ODPA-ODA, and R-ODA. The considered polyimides have different dianhydride fragments based on pyromellitic acid (PMDA), tetracarboxylic acid diphenyl oxide (ODPA) and 1,3-bis(3',4-dicarboxyphenoxy)benzene acid (R), with a constant diamine: 4,4'-oxydianiline (ODA). Models were built using five classical force fields (OPLS-AA, Amber/GAFF, Gromos, Charmm/CGenFF, and UFF). For each polyimide, eight models were generated using different force fields and charge schemes: (i) OPLS-AA with 1.14*CM1A charges, (ii) OPLS-AA with HF/6-31G* (RESP) charges, (iii) GAFF with AM1-BCC charges, (iv) GAFF with HF/6-31G* (RESP) charges, (v) CGenFF (version 4.6) with native charges, (vi) CGenFF (version 5.0) with native charges, (vii) Gromos54a7 with native charges, and (viii) UFF with QEq charges. The difference in the chemical structures of the polyimide repeating unit leads to differences in the thermodynamic and kinetic flexibilities that affect the thermal and mechanical properties. Simulations of glass transition temperatures (
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