Electronic Structure and Properties of Strained Polymers
Abstract
It is of interest to gain an understanding of the mechanical behavior of polymer chains at the molecular level in order to aid in the design of materials with tailored properties. In this study we examined the geometries and properties of several series of polymer molecules under strain, e.g., polyimide derivatives, using a semi-empirical quantum mechanical approach. A theoretical value of Young's modulus was calculated for each polymer, and the mechanical deformation at the molecular level elucidated. The effects of substitution on the mechanical performance of a polymer fiber were evaluated by studying changes in the geometrical and electronic parameters on the application of strain. This investigation is a step toward achieving an understanding of the mechanical behavior of polymer chains and the development of materials with improved properties.
- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- March 2000
- Bibcode:
- 2000APS..MARL36148S