Experimental and kinetic modeling study of the positive ions in premixed ethylene flames over a range of equivalence ratios |
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| Institution: | 1. Voevodsky Institute of Chemical Kinetics and Combustion, 630090 Novosibirsk, Russia;2. Novosibirsk State University, 630090 Novosibirsk, Russia;3. Technical Thermodynamics, Paderborn University, 33098 Paderborn, Germany;1. Technical University of Darmstadt, Department of Mechanical Engineering, Reactive Flows and Diagnostics, Otto-Berndt-Straße 3, Darmstadt 64287, Germany;2. RWTH Aachen University, Department of Mechanical Engineering, Institute for Combustion Technology, Templergraben 64, Aachen 52056, Germany;1. Case Western Reserve University, Mechanical and Aerospace Engineering, 10900 Euclid Avenue, Cleveland, OH 44106, USA;2. Innovative Scientific Solutions, Inc., Dayton, OH 45440, USA;1. IVG, Institute for Combustion and Gas Dynamics – Reactive Fluids and CENIDE, Center for Nanointegration Duisburg-Essen, University of Duisburg-Essen, Duisburg 47048, Germany;2. JIHT RAS, Joint Institute for High Temperatures of the Russian Academy of Sciences, Moscow 125412, Russia;1. SKLTCS, CAPT, BIC-ESAT, College of Engineering, Peking University, Beijing 100871, China;3. School of Engineering, The University of Edinburgh, Edinburgh, Scotland EH8 3JL, UK;1. School of Automotive and Traffic Engineering, Jiangsu University, China;2. State Key Laboratory of Fire Science, University of Science and Technology of China, China;3. School of Automotive and Transportation Engineering, Hefei University of Technology, China |
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| Abstract: | Understanding the ion chemistry in flames is crucial for developing ion sensitive technologies for controlling combustion processes. In this work, we measured the spatial distributions of positive ions in atmospheric-pressure burner-stabilized premixed flames of ethylene/oxygen/argon mixtures in a wide range of equivalence ratios ϕ = 0.4÷1.5. A flame sampling molecular beam system coupled with a quadrupole mass spectrometer was used to obtain the spatial distributions of cations in the flames, and a high mass resolution time-of-flight mass spectrometer was utilized for the identification of the cations having similar m/z ratios. The measured profiles of the flame ions were corrected for the contribution of hydrates formed during sampling in the flames slightly upstream the flame reaction zone. We also proposed an updated ion chemistry model and verified it against the experimental profiles of the most abundant cations in the flames. Our model is based on the kinetic mechanism available in the literature extended with the reactions for C3H5+ cation. Highly accurate W2-F12 quantum chemical calculations were used to obtain a reliable formation enthalpy of C3H5+. The model was found to reproduce properly the measured relative abundance of the key oxygenated cations (viz., CH5O+, C2H3O+) in the whole range of equivalence ratios employed, and the C3H5+ cation abundance in the richest flame with ϕ=1.5, but significantly underpredicts the relative mole fraction of C3H3+, which becomes a key species under fuel-rich conditions. Apart from this, several aromatic and cyclic CxHy cations dominating under fuel-rich conditions were identified. We also considered the most important directions for the further refinement of the mechanism. |
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