凝縮・蒸発係数の遷移状態説理論と分子動力学 : 熱工学,内燃機関,動力など

概要

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Condensation/evaporation coefficients for interphase mass transfer between liquid and vapor are studied based on the transition state theory and the molecular dynamics simulation (MD). The condensation coefficient is obtained to be a ratio of partition functions for activated complexes to those for vapor molecules. In a similar way the evaporation coefficient is correlated with a ratio of partition functions between the activated complexes and liquid molecules. The transition state theory indicates that the translation motion of the activated complex is dominant compared with the rotational motion even for multi-atomic molecules. Since the activation energy is also important, an evaluation of the activated state is presented by applying our MD results on argon and water molecules. We can find that the theory can explain the MD results on the condensation/evaporation coefficients.
一般社団法人日本機械学会の論文
2001-04-25