Molecular Dynamics Study on Interphase Mass Transfer between Liquid and Vapor Phases. Effects of Translational Energy on Condensation and Evaporation Coefficients.

隆治, 鶴田; 弘之, 田中; 薫, 玉島; 隆士, 増岡

doi:10.1299/kikaib.63.2776

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“…Recent molecular dynamics studies on the condensation and evaporation of monatomic argon reveal that the condensation/evaporation coefficient is not uniform but a function of the surface-normal component of the translational energy for vapor molecules. − This indicates the necessity of considering the effects of molecular kinetics on the interface mass transfer rate. It is reported that the molecular boundary conditions of condensation, evaporation, and reflection have a dramatic effect on the evaluation of the temperature jump at the liquid−vapor interface. − By considering the translational motion as a primary factor in the condensation, we have proposed a new theoretical expression of the condensation coefficient based on transition state theory which gives a good explanation for the MD results. , However, for polyatomic molecules there is still no conclusive proof of the effect of molecular motion including rotation on the condensation probability.…”

Section: Introductionmentioning

confidence: 99%

“…24 Recent molecular dynamics studies on the condensation and evaporation of monatomic argon reveal that the condensation/ evaporation coefficient is not uniform but a function of the surface-normal component of the translational energy for vapor molecules. [25][26][27] This indicates the necessity of considering the effects of molecular kinetics on the interface mass transfer rate. It is reported that the molecular boundary conditions of condensation, evaporation, and reflection have a dramatic effect on the evaluation of the temperature jump at the liquid-vapor interface.…”

Section: Introductionmentioning

confidence: 99%

“…It corresponds to the mean condensation probability for all incoming vapor molecules at the liquid-vapor interface. Previous molecular dynamics studies [25][26][27] show that the condensation coefficient of monatomic argon depends on the translational motion. Before discussing the condensation behavior of water vapor, we shall summarize the results obtained from the argon system.…”

Section: Introductionmentioning

confidence: 99%

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Molecular Dynamics Studies on the Condensation Coefficient of Water

2004

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Molecular dynamics (MD) simulations are carried out for water using two kinds of intermolecular potentials, the Carravetta−Clementi (C−C) model and the extended simple point charge (SPC/E) model, to understand the mechanism of interface mass transfer between liquid and vapor. Effects of different interface structures on the condensation process are investigated, and computational data on the condensation coefficient are presented. By changing incident conditions such as the translational and rotational energies of the incident molecules on the liquid surface, we find that the condensation coefficient of water primarily depends on the translational energy and the surface temperature, as is the case for a simple gas such as argon. The molecular exchange phenomenon caused by incident molecules has no marked influence on the condensation coefficient. A formula for the condensation coefficient is summarized as a function of the surface-normal component of the translational energy and the surface temperature. Also, relations between the surface structure and the condensation coefficient are discussed based on the transition state theory developed in our previous study. The paper demonstrates that the theory can explain the MD data very well, and it is concluded that the translational motion is important compared with the rotational motion, even for polyatomic molecules.

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