Abstract
Full atomistic molecular dynamics (MD) simulations on five polymers with different chain back-bone (C-C, Si-O, and C-O) and different side groups (-H, one -Ch 3 , and two -Ch 3 ) are performed to study the effects of chain flexibility and side groups on the glass transition of polymers. Molecular dynamics simulations of NPT (constant pressure and constant temperature) dynamics are carried out ot obtain specific volume as a function of temperature for polyethylene (PE), poly (propylene) (PP), polyisobutylene (PIB), poly(oxymethylene) (POM), and poly(dimthysiloxane) (PDMS). The volumetric glass transition temperature has been determined as the temperature marking the discontinuity in slope of the plots of V-T simulation data. Various energy components at different temperatures of the polymers are investigated and their roles played in the glass trantistion process are analyzed. In order to understand the polymer chain conformations above and below the glass transition temperature, dihedral angle distributions of polymer chains at various temperatures are also studied.
Sign-in/Register to access full text options 
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.
