Determination of charge-trapping sites in saturated and aromatic polymers by quantum chemical calculation


We tend to studied the trapping of positive and negative charges in the chemical structures of polymers under a high electrical field using a house charge measurement system. Positive charges accumulated in low-density polyethylene (LDPE), whereas positive and negative charges accumulated in polyimide (Kapton) and also in ethylene tetrafluoroethylene (ETFE) subjected to electron beam irradiation. To determine the charge-trapping sites in the chemical structures, a quantum chemical calculation was applied using Density Function Theory (DFT) with Gaussian 09. The connection between the energy band and also the isosurface of orbital electrons at numerous energy levels was obtained. A three-dimensional (3D) electrostatic potential distribution map was obtained for positively and negatively charged polymers to work out the connection between a trapping site and also the charge accumulation center within the 3D potential distribution map. Positive and negative charges in Kapton and ETFE films are trapped in trapping sites in chemical structures and therefore the positive charges in an LDPE film are trapped in physical defects.

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