鎖状分子の蒸発係数に関する分子動力学的研究

概要

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A simple theoretical expression for the evaporation/condensation coefficient in equilibrium has been proposed by Nagayama and Tsuruta based on the transition state theory and molecular dynamics simulations in 2003. It is not clear, however, whether this approach can be applied to complex molecules such as n-dodecane with long chain structures. In this study, molecular dynamics (MD) simulations have been performed to investigate the evaporation/condensation coefficients of n-dodecane in equilibrium systems. It is found that the evaporation coefficient of n-dodecane primarily depends on the translational energy and the surface temperature similar to simple molecules like argon and water, while the molecular orientation of long chain n-dodecane has less effect. Also, the MD data of n-dodecane agree well with the theoretical expression based on the transition state theory. We conclude that the evaporation coefficient can be predicted by the translational length ratio of liquid to vapor in general even for the long-chain molecules.