Abstract
Non-equilibrium molecular dynamics (NEMD) simulations have been carried out to obtain new evidence for the inverted temperature profile. The inverted temperature profile is confirmed in the vicinity of the condensing surface. From a view point of irreversible thermodynamics, the criteria for the inverted temperature profile are examined with the NEMD data and it is found that the inverted temperature profile occurs without contradiction to the second law of thermodynamics without contradiction to the second law. A new definition of the accommodation coefficient for the reflecting molecule is proposed based on the comparison of the energy transferred by the reflecting molecule between the equilibrium and non-equilibrium conditions. The accommodation coefficient decreases with increasing the mass flux in the vicinity of the liquid surface and this is the reason for the inverted temperature profile. Also, a direct simulation of Monte Carlo (DSMC) method has been performed by applying the molecular boundary condition developed in the non-equilibrium molecular dynamics simulation. It is concluded that the reflecting molecules play an important role at the non-equilibrium liquid surface.
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