Journal article
A flow reactor study of neopentane oxidation at 8 atmospheres: experiments and modeling
Combustion and flame, v 118(3), pp 415-430
1999
Abstract
An existing detailed chemical kinetic reaction mechanism for neopentane oxidation
[1] is applied to new experimental measurements taken in a flow reactor
[2] 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 β-scission of the neopentyl radical and the chain propagation reactions of the hydroperoxyl-neopentyl radical.
Metrics
Details
- Title
- A flow reactor study of neopentane oxidation at 8 atmospheres: experiments and modeling
- Creators
- Suqing Wang - Drexel UniversityDavid L Miller - Drexel UniversityNicholas P Cernansky - Drexel UniversityHenry J Curran - Lawrence Livermore National LaboratoryWilliam J Pitz - Lawrence Livermore National LaboratoryCharles K Westbrook - Lawrence Livermore National Laboratory
- Publication Details
- Combustion and flame, v 118(3), pp 415-430
- Publisher
- Elsevier
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- [Retired Faculty]; Mechanical Engineering and Mechanics
- Web of Science ID
- WOS:000080854600008
- Scopus ID
- 2-s2.0-0033040320
- Other Identifier
- 991019168553704721
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Energy & Fuels
- Engineering, Chemical
- Engineering, Mechanical
- Engineering, Multidisciplinary
- Thermodynamics