Molecular Dynamics Simulation on the Miscibility of Amine-modified PVCwith Epoxy and its Effect on the Glass Transition Temperature of theEpoxy/PVC/Amine System

The miscibility of a diglycidyl ether of bisphenol A-based epoxy (EP) with polyvinyl chloride (PVC)and PVC modified with ethylenediamine (EDA) and diaminobutane (DAB) was studied by moleculardynamics (MD) simulations. Pristine PVC showed the closest solubility parameter to the EPparameter and thus the highest miscibility with EP. However, miscibility decreased with aminemodifications. PVC-EDA with a shorter alkyl linker between the amine groups of the modifier wasmore miscible with EP than PVC-DAB with a longer alkyl linker. The EP/PVC-DAB/amine networkshowed the highest glass transition temperature (Tg) due to the lower miscibility of PVC-DAB withEP. In addition, the Tg of the EP/PVC/amine network was slightly higher than that of the EP/PVCEDA/amine network, since there were ethylene segments in PVC-EDA, which increased the freevolume of the latter system.

کلیدواژه ها:

MD simulation ، epoxy ، PVC ، modification ، miscibility ، glass transition temperature