2-4-2 第一原理分子動力学計算におけるファンデルワールス相互作用の取り扱いがクラスレートハイドレートの振動スペクトルに及ぼす影響の検討

抄録

Vibrational spectra of guest molecules are often used to characterize clathrate hydrates. Ab initio molecular dynamics simulation is one of the ways to calculate vibrational spectra and elucidate the mechanism of the frequency shift due to the occupation in the clathrate hydrates. There are lots of van der Waals correction methods to achieve the accurate calculation of the condensed matters. However, the effect of the corrections on the vibrational spectra of guest molecules that are mainly affected by the hydrophobic interactions are not tested in detail. In this study we calculated the vibrational spectra using PBE and GrimmeDF2, vdwDF, vdwDF2, vdwDF2-b86r corrections and compared the spectra. The van der Waals correction changed the frequencies of guest lower.