This website provides tools to improve the performance of chemical mechanisms. There are primarily two tools: the Thermodynamic Checker and the Ignition Delay Time Diagnostic.
The Thermodynamic Checker refits the NASA polynomial coefficients for heat capacity, enthalpy and entropy such that discontinuities between temperature ranges are removed while minimizing changes to the temperature dependence. When running simulations with data that has discontinuities the solver may need to take excessively small time steps. Ensuring C0 and C1 continuity throughout the temperature range can reduce simulation times. Additionally, this tool aggregates thermodynamic data for isomers and plots them together so the user can determine if there are any outliers.
The Ignition Delay Time (IDT) Diagnostic utilizes the Zero-RK solver to run a single zero-dimensional ignition delay calculation over a user specified temperature and equivalence ratio. These calculations are then analyzed to provide the user information about the mechanism and flag expected problem areas. It also reports a number of basic statistics about the mechanism in a file that can be downloaded.
If you have an account then please Login.
If you don't have an account please Register to create an account.
This work was fully supported by the U.S. Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (VTO) under contract no. DE-AC52-07NA27344