Simulation technology for supercritical water

Simulation technology, such as microscopic examination to clarify reaction mechanism and macroscopic system analysis, is useful for supercritical water system development. Such technology has been found applicable to desulfurization of low-grade heavy oil. Molecular dynamics calculation using tight-binding method is useful for elucidating reaction mechanisms. FLUENT4 is a computational fluid dynamics calculation software with chemical reaction function for the study on reactor features. The process simulator, ASPEN PLUS, makes possible heat and material balance of the total system to examine plant operation characteristics.