Automatically generated detailed and lumped reaction mechanisms for low- and high-temperature oxidation of alkanes |
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| Institution: | 1. Clean Combustion Research Center, King Abdullah University of Science and Technology, Thuwal 23955-6900, Saudi Arabia;2. Department of Chemistry, Materials, and Chemical Engineering, Politecnico di Milano, Piazza Leonardo da Vinci, 32, Milano 20133, Italy;1. Center for Combustion Energy and Department of Energy and Power Engineering, Tsinghua University, Beijing 100084, P.R. China;2. Key Laboratory for Thermal Science and Power Engineering of MOE, International Joint Laboratory on Low Carbon Clean Energy Innovation, Tsinghua University, Beijing 100084, P.R. China;3. Institute of Technical Thermodynamics, RWTH Aachen University, Aachen 52062, Germany;4. Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544, United States;1. Energy Systems Division, Argonne National Laboratory, Lemont, IL 60439, USA;2. Department of Mechanical Engineering, The Hong Kong Polytechnic University, Kowloon, Hong Kong;3. Materials Science Division, Lawrence Livermore National Laboratory, Livermore, CA 94551, USA;1. Institute of Engineering Thermophysics, Chinese Academy of Sciences, Beijing, China;2. School of Engineering Science, University of Chinese Academy of Sciences, Beijing, China;3. Combustion Chemistry Centre, School of Biological and Chemical Sciences, Ryan Institute, MaREI, University of Galway, Galway, Ireland;5. State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan, China;6. Clean Combustion Research Center (CCRC), King Abdullah University of Science and Technology (KAUST), Thuwal, Saudi Arabia;7. J. Mike Walker’66 Department of Mechanical Engineering, Texas A&M University, College Station, TX, USA;8. Chair of High Pressure Gas Dynamics (HGD), Shock Wave Laboratory, RWTH Aachen University, 52056 Aachen, Germany;1. School of Energy and Power Engineering, Beihang University, Beijing 100191, China;2. Combustion Chemistry Centre, School of Biological and Chemical Sciences, Ryan Institute, MaREI, University of Galway, Galway, Ireland;3. Department of Mechanical Engineering, The Hong Kong Polytechnic University, Kowloon, Hong Kong;4. Energy Systems Division, Argonne National Laboratory, Lemont, IL 60439, United States of America;5. Science and Technology on Combustion, Internal Flow and Thermostructure Laboratory, School of Astronautics, Northwestern Polytechnical University, Xi''an 710072, China;6. King Abdullah University of Science and Technology (KAUST), Clean Combustion Research Center, Physical Sciences and Engineering Division, Thuwal, Saudi Arabia;1. Clean Combustion Research Center (CCRC), Physical Sciences and Engineering Division, King Abdullah University of Science and Technology (KAUST), Thuwal, 23955-6900, Saudi Arabia;2. Computer Science and Engineering Department, University of Connecticut, 371 Fairfield Way, Storrs, 06269, Connecticut, United States;1. State Key Laboratory of Engines, Tianjin University, Tianjin 300350, China;2. State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China;3. Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences, Guangzhou 510000, China |
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| Abstract: | In this work, we present a methodology on automatic generation of predictive lumped sub-mechanisms for normal and branched alkanes. This methodology aims at obtaining lumped reaction mechanisms that preserve the chemical behavior of each reaction class in the detailed model. To achieve this goal, detailed sub-mechanisms for combustion of alkanes are generated by employing an updated version of the MAMOX++ software developed in this work; recent progress in the low-temperature reaction classes and rate rules are incorporated into the updated software. Instead of computing the selectivities of several primary products with MAMOX++ and fitting the selectivities between the detailed and lumped models, this work proposes a new methodology to generate the lumped sub-mechanisms for fuel molecules. The stoichiometric parameters and the reaction rates for each reaction class in the lumped sub-mechanism are fitted to match those in the detailed model. Based on the present methodology, both the detailed and lumped sub-mechanisms for normal C5 C10 alkanes and branched C5C8 alkanes, that is for 15 different fuels, are automatically generated and merged into a base chemistry model (i.e. AramcoMech 2.0), respectively. The detailed and lumped models are validated against the experimental data in the literature. The automatically generated detailed models for alkanes are able to capture the experimental targets across a wide range of conditions, demonstrating the robustness of the reaction classes and rate rules adopted. The lumped models for normal alkanes have similar performance to their respective detailed models, and are able to predict the oxidation behavior of normal alkanes. However, prediction deviations between the detailed and lumped models for branched alkanes are shown to be slightly greater. |
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