Fig. 8: Thermal conductivity of amorphous polymers (ATC). | npj Computational Materials

Fig. 8: Thermal conductivity of amorphous polymers (ATC).

From: Exploring high thermal conductivity polymers via interpretable machine learning with physical descriptors

Fig. 8

a ATC of 58 structures randomly selected from data of 107 promising polymers (this work), and the reference (Ref.) data calculated by Hayashi et al. 63, contains 1051 polymers, using the same simulation parameters as set in this work. b Radius of gyration (\({R}_{g}\)) versus ATC for polymers of this work and Ref., where the diamond markers indicate the six typical amorphous polymers in (c), including Poly(p-phenylene) (PPP), Poly(p-phenylenevinylene) (PPPV), Polyacetylene (PA), Poly[(E)-1-fluoroethene-1,2-diyl] (PEFD), Polyethylene (PE) and Polytetrafluoroethylene (PTFE), where the black balls indicated the carbon atoms, the golden balls indicated the fluorine atoms, the red balls indicated the connection positions, and the hydrogen atoms were hidden. d Contributions of convection and different types of interactions to the ATC of six polymers. The ATC of each amorphous polymer was quantified into six components of the contribution of bond, angle, dihedral (dihed), convection (conv), nonbonded (non), and improper.

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