Thermal conductance of the water-gold interface: the impact of the treatment of surface polarization in non-equilibrium molecular simulations

HIGHLIGHTS

  • who: Juan D. Olarte-Plata and colleagues from the Department of Chemistry, Imperial College London, Molecular Sciences Research Hub, BZ London, United Kingdom have published the research: Thermal conductance of the water-gold interface: The impact of the treatment of surface polarization in non-equilibrium molecular simulations, in the Journal: (JOURNAL)
  • what: The authors investigate the thermal conductance of gold-water interfaces using polarizable and non-polarizable models. The authors demonstrate that the treatment of polarization using Drude-like models widely employed in molecular simulations leads to a coupling of the solid and liquid vibrational . . .

     

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