Abstract
This study investigates the tensile (compressive) behavior of a single molecular chain of the rod-like polyimide poly-( p-phenylene pyromellitimide) (PMDA-PDA) at zero temperature using a density functional theory (DFT) calculation. The force–displacement curve of the single PMDA-PDA molecular chain is calculated from simulations of predefined strain deformations along the axis of the molecular chain, allowing a discussion of the distribution and change of local strain of the molecular chain. We find that the six-membered ring of the PDA group deforms the most until an engineering strain of 7.0% under uniaxial tensile develops. However, eventually carbon–nitrogen bonds between the PMDA and PDA groups break at the point where fracture of the molecular chain occurs.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
