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The Energetics Of Large Deformations Of A Single Polyimide Molecular Chain: DFT And MO Calculations

A. Fujinami, Shigenobu Ogata, H. Kimizuka, Y. Shibutani
Published 2008 · Chemistry

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The large-deformation energetics of a single molecular chain of the rod-like polyimide PMDA-PDA was investigated using DFT, ab initio MO and semi-empirical MO methods. The force/ displacement curves were calculated from tensile testing simulations along the axis of the molecular chain, allowing a discussion of the distribution and change of local strain of the molecular chain. The deformation behavior of a single PMDA-PDA molecular chain under finite deformations as functions of bending angle and dihedral angle between PMDA and PDA groups are compared. It is found that the semi-empirical MO calculations provide sufficient accuracy to express the energetics of large deformations except for compressive deformation.
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