Numerical simulations of chemical kinetics are critical to addressing urgent issues in both the developed and developing world. Ongoing demand for higher resolution models with larger chemical…

Paratools, Inc. was awarded a $124,999 firm-fixed-price contract by the National Aeronautics and Space Administration Shared Services Center to develop its KPPA general analysis tool for chemical kinetics simulations. The KPPA tool will be enhanced to support large chemical mechanisms, enable coupling with high-resolution models, and leverage accelerated computing technologies to improve performance. This Phase I Small Business Innovation Research (SBIR) contract aims to explore the feasibility of methods like flux analysis and dynamic mechanism selection to handle large chemical kinetics models used in energy and renewable energy research and development.

Numerical simulations of chemical kinetics are critical to addressing urgent issues in both the developed and developing world. Ongoing demand for higher resolution models with larger chemical mechanisms drives exponential growth in computational cost: many models spend over 90% of their runtime simulating chemical kinetics. Energy efficiency and renewable energy system research and development depend on simulations involving thousands of chemical species and reactions, but there are no general analysis tools that can handle mechanisms of this size. Simulations of more than a few hundred species or reactions are hand-tuned, ad-hoc solutions that will ultimately become obsolete. Paratools will address this need by improving its "kppa" general analysis tool for chemical kinetics to facilitate coupling with high resolution models and to support large chemical mechanisms. Phase i will explore the feasibility of methods for large mechanism support including flux analysis for sub-cell arallelization and mechanism reduction, dynamic mechanism selection based on environmental conditions, and iterative methods for large sparse systems. Phase i will also improve kppa as a general analysis source code generator by implementing accelerated analysis methods that use many-core and multi-core devices and/or gpus to reduce mechanism analysis, support for non-arrhenius reaction rates, and an interface for coupling kppa-generated code with high resolution models. Phase II will implement large mechanism support based on phase i findings. Pre-coupled open source model packages containing kppa-generated source coupled with a multi-physics or flow code will be provided in phase i to facilitate commercialization through phase II and beyond. The improved kppa tool will reduce time-to-solution by combining the latest numerical and algorithmic developments with accelerated computing technology to enable supercomputer-level performance on smaller computers with lower costs.