2-4-4 Molecular dynamics study of TBAB semiclathrate hydrate

Abstract

Semiclathrate hydrates are inclusion compounds consisting of water forming cages and the ionic molecules enclosed in the cages as guest substance. The guest-host electrostatic interactions are significant for the stability of the semiclathrate hydrates. In this study molecular dynamics simulation using ab initio molecular dynamics simulation were performed on the TBAB semiclathrate hydrates to analyze the distributions, vibrational spectra, motions of the guest molecules in the cages. The calculation showed the effect of the anions in the framework of the semiclathrate hydrate and the interactions between ionic guest-host molecules. The proton coordinates of the semiclathrate hydrates for the initial coordinates of the molecular dynamics simulations were also determined to satisfy the ice rule and low potential energy.