Controlling the sub-molecular motions to increase the glass transition temperature of polymers

• Published in: Chemical physics letters 2014-02, Vol.593, p.24-27
• Main Authors: Pandiyan, Sudharsan, Parandekar, Priya V., Prakash, Om, Tsotsis, Thomas K., Nair, Nisanth N., Basu, Sumit
• Format: Article
• Language: English
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2013.12.076

[Display omitted] •Atomistic MD simulation of HFPE-30 high-performance polymer is carried out.•A relationship between atomic motions and Tg is obtained from MD simulations.•Atomic motions are then manipulated by chemical modifications to improve Tg.•Chemical modifications are done without affecting mechanical properties. Employing atomistic molecular dynamics (MD) simulations, we scrutinize the relationship between sub-molecular motions in a glassy polymer and its glass-transition temperature (Tg). This molecular understanding allows us to modify the polymer to manipulate atomistic motions, thereby controlling the glass transition temperature. We demonstrate this using a high performance polymer, HFPE-30, which has applications in aerospace industry. Control over sub-molecular motion is achieved by chemical substitution and it leads to increase in the glass transition temperature without affecting its mechanical properties. The approach laid out here could pave a way to achieve highly cross-linked high temperature polymers with better thermo-chemical stability.