水の凝縮係数の分子動力学的研究(<小特集>異相界面における諸現象の物理)

抄録

Molecular dynamics simulations are carried out for two kinds of water molecule potentials, the C-C and the SPC/E models, in order to consider the effect of different water-surface structure on the condensation coefficient. The molecular exchange behavior caused by incident molecules is examined first and we find it has no marked effect on the condensation coefficient in both models. The condensation coefficient of water depends on the translation energy of molecule and the surface temperature as same as the case of simple gas like argon. The value is summarized by a function of the surface-normal component of translation energy and the surface temperature. Also, relations between the surface structure and the condensation coefficient are discussed based on the trasition state theory developed in our former study. The paper shows that the theory can explain the simulation results very well and it is concluded that the translation motion is important compared with the rotational motion even for multi-atomic molecules.