Carbon gasification

Accurate modelling of the microscopic details of the gasification of carbon is extremely difficult.  The gasification process is central to phenomena as basic as the combustion of coal.  Oxygen-containing species donate oxygen atoms to the edges of unsaturated graphitic carbons, which then release CO.  This gasified carbon then further oxidises to CO2 to release more energy.  The presence of multiple radical sites means that multi-reference electronic structure theory methods should be used to describe the C-C bond breaking processes.  Typical molecular gasification models contain at least five carbon rings, making studying the gasification process with accurate methods an application pushing the capabilities of current ab initio methods.