Abstract
Molecular dynamics (MD) simulations are undertaken on a series of five copolyimides based on two different dianhydrides: the flexible 4,4‘-oxydiphthalic dianhydride (ODPA) and the rigid bulky bicyclo(2.2.2)-oct-7-ene-2,3,5,6-tetracarboxylic dianhydride (BCDA). The diamines are respectively 4,4‘-oxydi(phenylamine) (ODA), 2-trifluoride-4,4‘-oxydi(phenylamine) (CF3ODA) and 2-methoxy-4,4‘-oxydi(phenylamine) (MeOODA). These are potential candidates for gas separation membranes, and the effects of increasing BCDA content in ODPA/BCDA copolyimides as well as adding trifluoromethyl or methoxy substituents on the ODA are studied at the molecular level. Amorphous long-chain models are built using a hybrid pivot Monte Carlo/MD sampling preparation procedure. The reproducibility of this approach is tested on a series of eight independently prepared systems. Densities, cohesive energies, Hildebrand parameters, conformational characteristics, intermolecular structures, and the available void spaces are analyzed for ea...
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