Probing the temperature profile across a liquid-vapor interface upon phase change

A Rokoni and Y Sun, JOURNAL OF CHEMICAL PHYSICS, 153, 144706 (2020).

DOI: 10.1063/5.0024722

Understanding the temperature profile across a liquid-vapor interface in the presence of phase change is essential for the accurate prediction of evaporation, boiling, and condensation. It has been shown experimentally, from non-equilibrium thermodynamics and using molecular dynamics simulations, the existence of an inverted temperature profile across an evaporating liquid-vapor interface, where the vapor-side interface temperature observes the lowest value and the vapor temperature increases away from the interface, opposite to the direction of heat flow. It is worth noting, however, that an inverted temperature profile is not always the case from other experiments and simulations. In this study, we apply non-equilibrium molecular dynamics simulations to systematically study the temperature profile across a liquid-vapor interface during phase change under various heat fluxes in a two- interface setting consisting of both an evaporating and a condensing interface. The calculated vapor temperature shows different characteristics inside the Knudsen layer and in the bulk vapor. In addition, both the direction and magnitude of the vapor temperature gradient, as well as the temperature jump at the liquid-vapor interface, are functions of the applied heat flux. The interfacial entropy generation rate calculated from the vibrational density of state of the interfacial liquid and vapor molecules shows a positive production during evaporation, and the results qualitatively agree with the predictions from non-equilibrium thermodynamics.

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