Highly Stable Two-Dimensional Polyarylene Materials and Interfaces | AIChE

Highly Stable Two-Dimensional Polyarylene Materials and Interfaces


Conference Presentation

Conference Type

AIChE Annual Meeting

Presentation Date

November 20, 2020


15 minutes

Skill Level




Despite great strides made in understanding the structural, mechanical, and electronic properties of two-dimensional polymers, there is very little known about their temperature-dependent polymorphs and resiliency. This work is the first comparison of a chemically homologous series of linear and two-dimensional polyarylene polymers at high temperatures. The 2D polymer topology offers a potential to design higher thermal resilience than the 1D polymer topology. First principles DFT molecular mechanics and dynamics methods agree quantitatively with the known behavior of linear poly(p-phenylene terephthalamide), more commonly known as Kevlar®. Additional simulations show that hydrogen-bonded 2D polymers, such as graphamid and covalent organic frameworks, are a unique material topology for providing enhanced structural and thermomechanical stability. These results suggest that hydrogen-bonded 2D polymers offer significant advantages for combined light weight, high strength and high temperature ultra-performance applications.


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