The impact of the thermostats on the non-equilibrium computer simulations of the interfacial thermal conductance

Non-equilibrium molecular dynamics simulations have expanded our ability to investigate interfacial thermal transport and quantify the conductance (ITC) across solid fluid interfaces. NEMD studies highlighted importance of degrees freedom need include effects beyond traditional theoretical methods that rely on bulk properties. often use explicit hot cold thermostats set up gradients. We analyse here impact thermostat calculated ITC gold-water interface. employ a polarisable model for gold based Drude oscillators. show ‘local’ Langevin modifies vibrational density states solid, resulting in ITCs depend very strongly damping constant thermostat. report an increase 40% short times. Damping times longer than characteristic heat flux relaxation time lead converging ITCs. In contrast, obtained with global canonical velocity rescale are independent but break equipartition particles. Setting individual core shell sites particle solves this problem.