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Molecular simulations of polymer rely on accurate force fields to describethe inter-atomic interactions. In this work, we use first-principles densityfunctional theory (DFT) calculations to parameterize a united-atom force fieldfor polyacetylene (PA), a conjugated polymer potentially of high thermalconductivity. Different electron correlation functionals in DFT have beentested. Bonding interactions for the alternating single and double bonds in theconjugated polymer backbone are explicitly described and Class II anharmonicfunctions are separately parameterized. Bond angle and dihedral interactionsare also anharmonic and parameterized against DFT energy surfaces. Theestablished force field is then used in molecular dynamics (MD) simulations tocalculate the thermal conductivity of single PA chains and PA crystals withdifferent simulation domain lengths. It is found that the thermal conductivityvalues of both PA single chains and crystals are very high and arelength-dependent. At 790 nm, their respective thermal conductivity values are~480 Wm-1K-1 and ~320 Wm-1K-1, which are comparatively higher than those ofpolyethylene (PE), the most thermally conductive polymer fiber measuredup-to-date.

Extremely High Thermal Conductivity of Aligned Polyacetylene Predicted using First-Principles-Informed United-Atom Force Field