Atomistic simulations of the thermal conductivity of liquids

  title={Atomistic simulations of the thermal conductivity of liquids},
  author={M. Puligheddu and Giulia Galli},
  journal={Physical Review Materials},
We present a method based on sinusoidal approach to equilibrium molecular dynamics (SAEMD) to compute the thermal conductivity of liquids. Similar to nonequilibrium molecular dynamics, and unlike equilibrium simulations based on the Green-Kubo formalism, the method only requires the calculation of forces and total energies. The evaluation of heat fluxes and energy densities is not necessary, thus offering the promise of efficiently implementing first principles simulations based on density… 

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  • F. Grasselli
  • Materials Science
    The Journal of chemical physics
  • 2022
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