An atomistic level description of guest molecule effect on the formation of hydrate crystal nuclei by ab initio calculations

摘要: In the present study, we report results of a systematic investigation cage-like water structures using first-principles calculations. These show that, in case methane hydrate, following nucleation mechanism can be revealed. The formation small cavities filled with is first step hydrate. It not necessary to occupy all dodecahedral cages by guest molecules. After that start form H-bonding network surrounding molecules and number enough for stable hydrogen-bonding network. structural information contained such nuclei conserved forming crystal. Moreover, presence molecule between also important prevent adhesion cavities. found ozone stabilize cage since value interaction energy host framework very close obtained case. However, affects structure large hence, second hydrate structure.