Computing the Heat Conductivity of Fluids from Density Fluctuations.

  title={Computing the Heat Conductivity of Fluids from Density Fluctuations.},
  author={Bingqing Cheng and Daan Frenkel},
  journal={Physical review letters},
  volume={125 13},
Equilibrium molecular dynamics simulations, in combination with the Green-Kubo (GK) method, have been extensively used to compute the thermal conductivity of liquids. However, the GK method relies on an ambiguous definition of the microscopic heat flux, which depends on how one chooses to distribute energies over atoms. This ambiguity makes it problematic to employ the GK method for systems with nonpairwise interactions. In this work, we show that the hydrodynamic description of thermally… 

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