Insights into the effects of 1,3-dioxolane on the growth of sI CO2 hydrate: A molecular dynamics simulation study

This study investigates the effect of 1,3-dioxolane (DIOX) with low concentrations on the growth of CO2 hydrate. The hydrate growth dynamics were investigated with molecular dynamics simulation performed on pure and additive-containing hydrate systems at a range of temperature conditions. The simulation results were analyzed using various techniques including potential energy analysis, mean square displacement (MSD), and independent gradient model based on Hirshfeld partition (IGMH) analysis. The results showed that the presence of DIOX with low concentrations significantly improved the growth rate and stability of CO2 hydrate in the moderate temperature range. The corresponding system configuration revealed that the generated hydrogen bonds among water molecules, DIOX, and CO2 formed the ternary structure of DIOX-Water-CO2 (D-W-C). This unique structure delicately dominated the rate of CO2 diffusion to mitigate their negative effects on the ordered arrangement of the water molecules, thereby augmenting the growth of CO2 hydrate. This study provides novel insights into the molecular mechanisms of CO2 hydrate growth in the presence of 1,3-dioxolane, which can inspire the development of hydrate-based CO2 sequestration technologies.