Quantum Molecular Dynamics Simulation of Guest Molecules in Gas Hydrate

摘要

We performed molecular dynamics simulation on methane, ethane and carbon dioxide hydrate. It was found that in the small cage the methane and ethane are moving near the center of the cavity, while carbon dioxide exists apart from the center of the cavity. We also evaluated the stretching vibrational spectra of the methane in both cages. The calculated spectra are in considerably good agreement with experimental results.