イオン分子を含むクラスレート水和物の分子動力学シミュレーション

抄録

The ionic semiclathrate hydrates are inclusion compounds consisting of water forming cages and the ionic molecules enclosed in the cages as guest substance. The stability and structures of the semiclathrate hydrates are closely linked with the guest-host ionic interactions in the cages. In this study molecular dynamics simulation using Car-Parrinello method were performed on the TBAB semiclathrate hydrates and analyzed the distributions, vibrational spectra, motions of the guest molecules in the cages. The proton coordinates of the hydrates were determined to be satisfying the ice rule of the semiclathrate hydrates. The calculation showed the effect of the anions in the framework of the semiclathrate hydrate and the interactions between ionic guest-host molecules.