A flow reactor study of neopentane oxidation at 8 atmospheres: Experiments and modeling
- Drexel Univ., Philadelphia, PA (United States). Dept. of Mechanical Engineering and Mechanics
- Lawrence Livermore National Lab., CA (United States)
An existing detailed chemical kinetic reaction mechanism for neopentane oxidation is applied to new experimental measurements, taken in a flow reactor operating at a pressure of 8 atm. The reactor temperature ranged from 620 K to 810 K and flow rates of the reactant gases neopentane, oxygen, and nitrogen were 0.285, 7.6, and 137.1 standard liter per minute (SLM), respectively, producing an equivalence ratio of 0.3. Initial simulations identified some deficiencies in the existing model and the paper presents modifications which included upgrading the thermodynamic parameters of alkyl radical and alkylperoxy radical species, adding an alternative isomerization reaction of hydroperoxy-neopentyl-peroxy, and a multistep reaction sequence for 2-methylpropan-2-yl radical with molecular oxygen. These changes improved the calculation for the overall reactivity and the concentration profiles of the following primary products: formaldehyde, acetone, isobutene; 3,3-dimethyloxetane, methacrolein, carbon monoxide, carbon dioxide, and water. Experiments indicate that neopentane shows negative temperature coefficient behavior similar to other alkanes, though it is not as pronounced as that shown by n-pentane for example. Modeling results indicate that this behavior is caused by the {beta}-scission of the neopentyl radical and the chain propagation reactions of the hydroperoxyl-neopentyl radical.
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 355734
- Journal Information:
- Combustion and Flame, Journal Name: Combustion and Flame Journal Issue: 3 Vol. 118; ISSN CBFMAO; ISSN 0010-2180
- Country of Publication:
- United States
- Language:
- English
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