Theoretical Study of Formation of Hydrates from High-Concentration Metastable Solution of Carbon Dioxide in Water at Various Gas Concentrations

Abstract

This work presents a study of a range of carbon dioxide concentrations at which gas hydrate growth is observed in a homogeneous nonequilibrium solution. The study was done by the method of molecular dynamics. Calculation of the potential energy, tetrahedral order parameter F₃ and the number of hydrate cavities has shown that a steady growth occurs at carbon dioxide concentrations of 4.94–12.20 mol. %. At lower concentrations, there are no significant changes in the structure of the solution over the considered time interval. At higher concentrations of carbon dioxide in a supersaturated solution, separation into the gas phase and saturated solution is observed.