Molecular Dynamics Simulations of Supercritical Carbon Dioxide and Water using TraPPE and SWM4-NDP Force Fields.

The increased levels of carbon dioxide (CO) emissions due to the combustion of fossil fuels and the consequential impact on global climate change have made CO capture, storage, and utilization a significant area of focus for current research. In most electrochemical CO applications, water is used as a proton donor due to its high availability and mobility and use as a polar solvent. Additionally, supercritical CO is a promising avenue for electrochemical applications due to its unique chemical and physical properties.