Browsing by Subject "Ab initio"

Now showing items 1-4 of 4

    • A comprehensive experimental and modeling study of isobutene oxidation 

      Zhou, Chong-Wen; Li, Yang; O'Connor, Eoin; Somers, Kieran P.; Thion, Sébastien; Keesee, Charles; Mathieu, Olivier; Petersen, Eric L.; DeVerter, Trent A.; Oehlschlaeger, Matthew A.; Kukkadapu, Goutham; Sung, Chih-Jen; Alrefae, Majed; Khaled, Fathi; Farooq, Aamir; Dirrenberger, Patricia; Glaude, Pierre-Alexandre Glaude; Battin-Leclerc, Frédérique; Santner, Jeffrey; Ju, Yiguang; Held, Timothy; Haas, Francis M.; Dryer, Frederick L.; Curran, Henry J. (Elsevier, 2016-03-17)
      Isobutene is an important intermediate in the pyrolysis and oxidation of higher-order branched alkanes, and it is also a component of commercial gasolines. To better understand its combustion characteristics, a series of ...

    • Critical evaluation of thermochemical properties of C-1-C-4 species: updated group-contributions to estimate thermochemical properties 

      Burke, S. M.; Simmie, J. M.; Curran, Henry J. (AIP Publishing, 2015-01-05)
      A review of literature on enthalpies of formation and molar entropies for alkanes, alkenes, alcohols, hydroperoxides, and their associated radicals has been compiled and critically evaluated. By comparing literature values, ...

    • The pyrolysis of 2-methylfuran: a quantum chemical, statistical rate theory and kinetic modelling study 

      Somers, Kieran P.; Simmie, John M.; Metcalfe, Wayne K.; Curran, Henry J. (Royal Society of Chemistry, 2014-01-27)
      Due to the rapidly growing interest in the use of biomass derived furanic compounds as potential platform chemicals and fossil fuel replacements, there is a simultaneous need to understand the pyrolysis and combustion ...

    • A theoretical study of cyclic ether formation reactions 

      Bugler, John; Power, Jennifer; Curran, Henry J. (Elsevier, 2016-06-09)
      Cyclisation reactions of hydroperoxyl-alkyl radicals forming cyclic ethers and hydroxyl radicals play an important role in low temperature oxidation chemistry. These reactions contribute to the competition be-tween radical ...