Molecular dynamics simulation of promoting nucleation of CO₂ hydrate by ethylene oxide and tetrahydrofuran

Storing carbon dioxide in the form of hydrates is a meaningful way to reduce carbon emissions, which is of great significance to the replacement of extracted hydrates, the storage and transportation of gases, and the safety of oil and gas pipelines. In this paper, the molecular dynamics simulation was used to study the effects of ethylene oxide (EO) and tetrahydrofuran (THF) on the nucleation of carbon dioxide hydrate. The result shows that both EO and THF can promote the nucleation of carbon dioxide hydrate and shorten the nucleation time. For the same number of molecules, THF has a better promotion of nucleation of CO₂ hydrates than EO. It was also found that the addition of THF and EO promoted the formation of sII type cages in the system. The study provides a microcosmic perspective for the enhancement of hydrate nucleation by additives.