Detailed kinetic modeling study of n-pentanol oxidation

Heufer, K. Alexander; Sarathy, S. Mani; Curran, Henry J.; Davis, Alexander C.; Westbrook, Charles K.; Pitz, William J.

doi:10.1021/ef3012596

Detailed kinetic modeling study of n-pentanol oxidation

Journal Article · Fri Sep 28 00:00:00 EDT 2012 · Energy and Fuels

DOI:https://doi.org/10.1021/ef3012596· OSTI ID:1281693

Heufer, K. Alexander ^[1]; Sarathy, S. Mani ^[2]; Curran, Henry J. ^[1]; Davis, Alexander C. ^[2]; Westbrook, Charles K. ^[3]; Pitz, William J. ^[3]

National Univ. of Ireland Galway, Galway (Ireland)
King Abdullah Univ. of Science and Technology, Thuwal (Kingdom of Saudi Arabia)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

To help overcome the world’s dependence upon fossil fuels, suitable biofuels are promising alternatives that can be used in the transportation sector. Recent research on internal combustion engines shows that short alcoholic fuels (e.g., ethanol or n-butanol) have reduced pollutant emissions and increased knock resistance compared to fossil fuels. Although higher molecular weight alcohols (e.g., n-pentanol and n-hexanol) exhibit higher reactivity that lowers their knock resistance, they are suitable for diesel engines or advanced engine concepts, such as homogeneous charge compression ignition (HCCI), where higher reactivity at lower temperatures is necessary for engine operation. The present study presents a detailed kinetic model for n-pentanol based on modeling rules previously presented for n-butanol. This approach was initially validated using quantum chemistry calculations to verify the most stable n-pentanol conformation and to obtain C–H and C–C bond dissociation energies. In addition, the proposed model has been validated against ignition delay time data, speciation data from a jet-stirred reactor, and laminar flame velocity measurements. Overall, the model shows good agreement with the experiments and permits a detailed discussion of the differences between alcohols and alkanes.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Lab., Livermore, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1281693

Report Number(s):: LLNL-JRNL--590392

Journal Information:: Energy and Fuels, Journal Name: Energy and Fuels Journal Issue: 11 Vol. 26; ISSN 0887-0624

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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