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

Department of Chemical and Energy Engineering, Curtin University Malaysia, CDT 250, Miri 98009, Sarawak, Malaysia

agus.saptoro@curtin.edu.my (A. Saptoro)

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.