Fig. 1: Stepwise molecular engineering design and computational simulations. | Nature Communications

Fig. 1: Stepwise molecular engineering design and computational simulations.

From: Synthesis of crystalline polyamide for synergistically strengthening anticorrelated mechanical property and high-temperature capacitive energy storage

Fig. 1

a Schematic diagram of interchain interactions between different segments within different polymer molecules. b DFT calculations on HOMO and LUMO energy levels and predicted bandgap energy (Eg) from single polymer chain to two adjacent chains of PI, PABI, and PTFMB77. c Molecular planarity coloring map, three-dimensional structures in amorphous cell and interchain hydrogen bonds within different polymer structures. d Number of hydrogen bonds (H-bonds) and strong H-bonds. e Linear fitting of MSD-t curves. f The cohesive energy density (CED) and diffusion coefficient (D) of PI, PABI. and PTFMB.

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