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 parallelization 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.
Potential NASA Commercial Applications: (Limit 1500 characters, approximately 150 words) Kppa targets NASA programs using numerical simulations of chemical kinetics in domains ranging from climate and weather prediction (e.g. NASA's Center for Climate Simulation) to energy research (e.g. NASA Greenspace). Kppa will generate code that is more computationally efficient than existing models and improve the performance of models executing on traditional architectures, an immediate benefit to existing programs and infrastructure. Kppa will also improve user productivity and lower barriers to entry by providing a domain specific language for computational chemical kinetics that is easily understood by domain experts (chemists, etc.) and facilitate the rapid development of new chemical operators for use in whole-systems models. Additionally, NASA's High-End Computing (HEC) center and supercomputing centers like it require enormous amounts of energy and man-hours to operate and maintain. Kppa will improve HPC return-on-investment by significantly reducing time-to-solution on supercomputing resources, enabling supercomputer-level performance on smaller computers with lower costs, lowering barriers to entry for domain experts seeking to benefit from accelerator architectures, and enabling prospective supercomputer users to rapidly create high-performance numerical simulations. The competitive advantages of Kppa include exceptional performance, usability, and commercial support.
Potential NON-NASA Commercial Applications: (Limit 1500 characters, approximately 150 words) Non-NASA customers include members of the global energy market, i.e. Shell Oil and ExxonMobil. Researchers from these organizations have expressed interest in using Kppa to study compounds like pentane, but Kppa's support for large mechanisms must be improved before it can be used in these studies. NREL, ORNL, NOAA, NCAR, and KAUST are also potential customers. The core of ParaTools' business is services and HPC consulting, and our business model targets opportunities to apply our HPC expertise in close interaction with customers who have a strong interest in deploying HPC solutions. Recent initiatives aimed at boosting innovation in the manufacturing sector provide additional motivation for companies to transition to HPC. ParaTools has experience extending similar services to clients such as Cray, HP, Corning, Stottler Henke, Microsoft, CSCS, Imperial College London, ETH Zurich, Caltech, Harvard Research Computing, CSC, Northrop Grumman, Lockheed Martin, and Engility. ParaTools will freely provide pre-coupled model packages under the appropriate open source software licenses to promote Kppa's adoption and facilitate demos of Kppa's capability as a general analysis tool for chemical kinetics. The pre-coupled packages are a feeder product that will contain non-accelerated code to encourage users to purchase a Kppa license while enabling them to execute mid-resolution simulations. The packages will be made available for free download via the ParaTools' website.
Technology Taxonomy Mapping: (NASA's technology taxonomy has been developed by the SBIR-STTR program to disseminate awareness of proposed and awarded R/R&D in the agency. It is a listing of over 100 technologies, sorted into broad categories, of interest to NASA.) Computer System Architectures Software Tools (Analysis, Design)
