Generation of Reduced Order Chemical Kinetics Mechanisms for Supercritical Carbon Dioxide Power Cycles Based on Fast-Running CFD Models.

Detailed chemical kinetic mechanisms can include hundreds of species and thousands of reactions. Because each reaction occurs at a finite rate, the chemistry in a combustor is affected by the flow field. Due to the large number of species, detailed spatial effects are frequently ignored during key portions of mechanism reduction studies. The effect of this simplification is unclear in the production of acidic gases from the introduction of pollutants into the system. This project will produce fast running models for high quality flow fields in combustors rich in supercritical carbon dioxide. These models will allow for efficiently including spatial effects through larger portions of skeletal mechanism generation procedures, leading to more accurate models of pollutant effects, and other important combustion characteristics. The Phase I effort will involve evaluating the ability of existing contractor software to produce accurate combustion fast running models. All additionally required functionality will be identified and characterized, including coupling the flow models to chemistry models as part of an integrated framework. A simplified problem will be used to guide development activities, such that a plan for realistic problems will be straightforward to approach in Phase II. Planning for experimental activities will occur in collaboration with the subcontractor. Proper skeletal mechanisms for combustion in supercritical carbon dioxide flow remains an open questions. As relevant power cycles are evaluated for use in the power generation fleet, both regulators and vendors will benefit from accurate and efficient modeling and simulation techniques. The broader public will benefit from safe, cost- effective electric power. Finally, much needed experimental data will be produced.