Quantum mechanical treatment on the critical energy in ion-induced nucleation of water vapor
Abstract
The properties of ion-induced nucleation regarding super-saturation ratio (S=7,9) were investigated with the combination of Monte-Carlo simulation and ab initio calculation method. The free energy differences were calculated by ab initio method according to the arrangement of molecules in an embryo ([Na(H2O)N]+, N=3–16) estimated from Monte-Carlo simulation. The meta-stable state and the critical state of ΔG were investigated, and ion cluster of meta-stable was confirmed quantitatively both for classical and quantum mechanical models. It was concluded that the energetic properties showed a good qualitative agreement between the models, still far from quantitative ones.
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