John M Simmie

Summary

Affiliation: National University of Ireland
Country: Ireland

Publications

  1. ncbi Enthalpies of formation and bond dissociation energies of lower alkyl hydroperoxides and related hydroperoxy and alkoxy radicals
    John M Simmie
    Combustion Chemistry Centre, National University of Ireland, Galway, Ireland
    J Phys Chem A 112:5010-6. 2008
  2. ncbi Formation enthalpies and bond dissociation energies of alkylfurans. The strongest CX bonds known?
    John M Simmie
    Combustion Chemistry Centre, National University of Ireland, Galway, Ireland
    J Phys Chem A 113:5128-37. 2009
  3. ncbi Harmonising production, properties and environmental consequences of liquid transport fuels from biomass--2,5-dimethylfuran as a case study
    John M Simmie
    Combustion Chemistry Centre, School of Chemistry, National University of Ireland, Galway, Ireland
    ChemSusChem 6:36-41. 2013
  4. ncbi Kinetics and thermochemistry of 2,5-dimethyltetrahydrofuran and related oxolanes: next next-generation biofuels
    John M Simmie
    Combustion Chemistry Centre, School of Chemistry, National University of Ireland, Galway, Ireland 091
    J Phys Chem A 116:4528-38. 2012
  5. ncbi Energy barriers for the addition of H, *CH3, and *C2H5 to *CH2=CHX [X = H, CH3, OH] and for H-atom addition to RCH=O [R = H, CH3, *C2H5, n-C3H7]: implications for the gas-phase chemistry of enols
    John M Simmie
    Combustion Chemistry Centre, National University of Ireland, Galway, Ireland
    J Phys Chem A 113:7834-45. 2009
  6. ncbi Ab initio study of the decomposition of 2,5-dimethylfuran
    John M Simmie
    Combustion Chemistry Centre, National University of Ireland, Galway, Ireland
    J Phys Chem A 115:8877-88. 2011
  7. ncbi Ab initio chemical kinetics of methyl formate decomposition: the simplest model biodiesel
    Wayne K Metcalfe
    Combustion Chemistry Centre, National University of Ireland, Galway, Ireland
    J Phys Chem A 114:5478-84. 2010
  8. ncbi Ab initio and kinetic study of the reaction of ketones with OH for T = 500-2000 K. Part I: hydrogen-abstraction from H3CC(O)CH(3-x)(CH3)x, x = 0 ↦ 2
    Chong Wen Zhou
    Combustion Chemistry Centre, National University of Ireland, Galway, Ireland
    Phys Chem Chem Phys 13:11175-92. 2011
  9. ncbi Enthalpies of formation, bond dissociation energies and reaction paths for the decomposition of model biofuels: ethyl propanoate and methyl butanoate
    Ahmed M El Nahas
    Chemistry Department, National University of Ireland, Galway, Ireland
    J Phys Chem A 111:3727-39. 2007
  10. ncbi Barrier heights for H-atom abstraction by H*O2 from n-butanol--a simple yet exacting test for model chemistries?
    Gráinne Black
    Combustion Chemistry Centre, National University of Ireland, Galway, Ireland
    J Comput Chem 31:1236-48. 2010

Collaborators

Detail Information

Publications10

  1. ncbi Enthalpies of formation and bond dissociation energies of lower alkyl hydroperoxides and related hydroperoxy and alkoxy radicals
    John M Simmie
    Combustion Chemistry Centre, National University of Ireland, Galway, Ireland
    J Phys Chem A 112:5010-6. 2008
    ..We recommend a new set of group additivity contributions for the estimation of enthalpies of formation and bond energies...
  2. ncbi Formation enthalpies and bond dissociation energies of alkylfurans. The strongest CX bonds known?
    John M Simmie
    Combustion Chemistry Centre, National University of Ireland, Galway, Ireland
    J Phys Chem A 113:5128-37. 2009
    ..These results have implications for the construction of detailed chemical kinetic models to account for the thermal decomposition and oxidation of alkylfurans either in engines or in the atmosphere...
  3. ncbi Harmonising production, properties and environmental consequences of liquid transport fuels from biomass--2,5-dimethylfuran as a case study
    John M Simmie
    Combustion Chemistry Centre, School of Chemistry, National University of Ireland, Galway, Ireland
    ChemSusChem 6:36-41. 2013
    ..A primary consideration is to avoid a repetition of the methyl tert-butyl ether (MTBE) fiasco...
  4. ncbi Kinetics and thermochemistry of 2,5-dimethyltetrahydrofuran and related oxolanes: next next-generation biofuels
    John M Simmie
    Combustion Chemistry Centre, School of Chemistry, National University of Ireland, Galway, Ireland 091
    J Phys Chem A 116:4528-38. 2012
    ..It is probable that the compounds at the center of this study will be relatively clean-burning biofuels, although formation of intermediate aldehydes might be problematic...
  5. ncbi Energy barriers for the addition of H, *CH3, and *C2H5 to *CH2=CHX [X = H, CH3, OH] and for H-atom addition to RCH=O [R = H, CH3, *C2H5, n-C3H7]: implications for the gas-phase chemistry of enols
    John M Simmie
    Combustion Chemistry Centre, National University of Ireland, Galway, Ireland
    J Phys Chem A 113:7834-45. 2009
    ..8 +/- 1.6, -151.8 +/- 1.7, and -169.9 +/- 1.5 kJ mol(-1), respectively, are proposed...
  6. ncbi Ab initio study of the decomposition of 2,5-dimethylfuran
    John M Simmie
    Combustion Chemistry Centre, National University of Ireland, Galway, Ireland
    J Phys Chem A 115:8877-88. 2011
    ..Identification of 2-ethenylfuran as an C(6)H(6)O intermediate in 2,5-dimethylfuran flames is probably not correct and is more likely the isomeric 2,5-dimethylene-2,5-dihydrofuran for which credible formation channels exist...
  7. ncbi Ab initio chemical kinetics of methyl formate decomposition: the simplest model biodiesel
    Wayne K Metcalfe
    Combustion Chemistry Centre, National University of Ireland, Galway, Ireland
    J Phys Chem A 114:5478-84. 2010
    ..15 K) of -360.1 +/- 2.2 kJ mol(-1). In turn, bond dissociation energies for all single bonds in the molecule are presented...
  8. ncbi Ab initio and kinetic study of the reaction of ketones with OH for T = 500-2000 K. Part I: hydrogen-abstraction from H3CC(O)CH(3-x)(CH3)x, x = 0 ↦ 2
    Chong Wen Zhou
    Combustion Chemistry Centre, National University of Ireland, Galway, Ireland
    Phys Chem Chem Phys 13:11175-92. 2011
    ..32 × 10(2)×T(3.30)exp(503/T), k(EMK) = 3.84 × 10(1)×T(3.51)exp(1515/T), k(iPMK) = 2.08 × 10(1)×T(3.58)exp(2161/T). Group rate constants (on a per H atom basis) for different carbon sites in title reactions have also been provided...
  9. ncbi Enthalpies of formation, bond dissociation energies and reaction paths for the decomposition of model biofuels: ethyl propanoate and methyl butanoate
    Ahmed M El Nahas
    Chemistry Department, National University of Ireland, Galway, Ireland
    J Phys Chem A 111:3727-39. 2007
    ..Propene formation is a much higher energy demanding process, 402 kJ mol(-1), and it should be competitive with some C-C, C-O, and C-H bond cleavage processes...
  10. ncbi Barrier heights for H-atom abstraction by H*O2 from n-butanol--a simple yet exacting test for model chemistries?
    Gráinne Black
    Combustion Chemistry Centre, National University of Ireland, Galway, Ireland
    J Comput Chem 31:1236-48. 2010
    ..However, the absolute values obtained do not agree that well with the benchmarks; the composite G3 method predicts the correct order and comes closest (< or = 2 kJ, mol (-1)) in absolute numerical terms for H-abstraction from carbon...