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We used molecular dynamics simulations, the Green-Kubo Modal Analysis (GKMA)method and sonification to study the modal contributions to thermalconductivity in individual polythiophene chains. The simulations suggest thatit is possible to achieve divergent thermal conductivity and the GKMA methodallowed for exact pinpointing of the modes responsible for the anomalousbehavior. The analysis showed that transverse vibrations in the plane of thearomatic rings at low frequencies ~ 0.05 THz are primarily responsible. Furtherinvestigation showed that the divergence arises from persistent correlationbetween the three lowest frequency modes on chains. Sonification of the modeheat fluxes revealed regions where the heat flux amplitude yields a somewhatsinusoidal envelope with a long period similar to the relaxation time. Thischaracteristic in the divergent mode heat fluxes gives rise to the overallthermal conductivity divergence, which strongly supports earlier hypothesesthat attribute the divergence to correlated phonon-phononscattering/interactions.

Understanding Divergent Thermal Conductivity in Single Polythiophene Chains using Modal Analysis and Sonification