Molecular Modeling of Gas Hydrates

Trapping of gas molecules is the essential step in surface chemistry. Interactions of molecules with ice surfaces are specially interesting for atmospheric chemistry. Experiments have suggested that different gas, like carbon monoxide, carbon-di-oxide, methane, nitrogen oxide, and ideal gasses like helium, xenon, krypton, etc, can penetrate ice and form a gas hydrate compound. This compound is defined as a gas molecule entrapped in a hydrogen-bonded water cage. Gas hydrates are abundant in deep water ocean sediments, near seafloor, in permafrost regions, and in interstellar mediums. In the current study we will consider different size water clusters (H2O)12-30 and entrapment of different gas molecules inside these clusters. We will investigate the structural deformation/reorganization of the water molecules in the water clusters by entrapment of different gas molecules. Matlab for coding, Gaussian for calculations and Avogadro for visualization will be used. Several different level of theory for calculation such as, MP2 and DFT (BLYP and/or B3LYP) and Pople type basis set such as, 6-31g** , 6-311++g** and/or Dunning basis sets, like cc-pVDZ, aug-cc-pVDZ etc will be considered for this research project