量子化学計算に基づくポリテトラメチレンオキサイドエラストマーの誘電特性の可視化

抄録

The polarization characteristics dependent on the electrical activation was quantitatively analyzed based on the visualized electro static potential obtained from nano-scale molecular dynamics study. We computed the polarization of the electroactive elastomer, poly tetramethylene oxide (PTMO) by using an accelerated quantum chemical molecular dynamics method. Based on the calculated charge distribution slight potential gradient can be emerged in crystal state under the existence of electric bias relative to no electric bias. The internal electric field has positive gradient at being applied positive electric bias, and negative gradient at being applied negative electric bias.