John M Simmie

Summary

Affiliation: National University of Ireland
Country: Ireland

Publications

  1. doi request reprint 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. doi request reprint 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. doi request reprint 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. doi request reprint 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 request reprint 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 request reprint 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. doi request reprint 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. doi request reprint 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 request reprint 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. doi request reprint The pyrolysis of 2-methylfuran: a quantum chemical, statistical rate theory and kinetic modelling study
    Kieran P Somers
    Combustion Chemistry Centre, National University of Ireland, Galway, Republic of Ireland
    Phys Chem Chem Phys 16:5349-67. 2014

Collaborators

Detail Information

Publications12

  1. doi request reprint 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. doi request reprint 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. doi request reprint 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. doi request reprint 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 request reprint 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 request reprint 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. doi request reprint 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. doi request reprint 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 request reprint 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. doi request reprint The pyrolysis of 2-methylfuran: a quantum chemical, statistical rate theory and kinetic modelling study
    Kieran P Somers
    Combustion Chemistry Centre, National University of Ireland, Galway, Republic of Ireland
    Phys Chem Chem Phys 16:5349-67. 2014
    ..g. cellulose, coals, 2,5-dimethylfuran). ..
  11. ncbi request reprint Thermochemistry and kinetics of angelica and cognate lactones
    Judith Würmel
    School of Chemistry, National University of Ireland, Galway, Ireland
    J Phys Chem A 118:4172-83. 2014
    ..The objective was to provide comprehensive thermodynamic and kinetic data of compounds that are projected to play a role as intermediates in the production of platform chemicals and biofuels. ..
  12. ncbi request reprint 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...