Molecular dynamics simulations of CO2 clathrate hydrate in the presence of organic components

Abstract

As the major greenhouse gas emission, releasing CO2 through human activities has already devastating consequences on the planet. In this context, hydrate-based (HB) techniques in favour of CO2 capture, sequestration, or utilization (CCSU) are perceived to be a novel option to arrest increasing concentrations of CO2 in the atmosphere. The end uses of captured CO2 encompass its utilization for different realms of industry such as food and beverage manufacturing plants; water desalination; metal fabrication plants; and secondary refrigeration. To offset the cost of CO2 capture as well as generating revenue, the increasing effectiveness of aforesaid techniques is crucial. Although HB approaches are faced with several limitations, the solution would be the inclusion of organic promoters which are classified as environmentally-friendly substances. However, the microscopic influences of such components on CO2 hydrates are mostly unexplored. This work highlights the CO2 clathrate hydrate stability and decomposition in the existence of organic additives through classical molecular dynamics (MD) simulations. The results can help to understand the molecular mechanisms involved in such CO2 hydrate systems which may also aid to find the more efficient organic promoters for HB applications.