Grantee Research Project Results
Publications Details for Grant Number R824970
MIT Center for Airborne Organics
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| Reference Type | Citation | Progress Report Year | Document Sources |
|---|---|---|---|
| Book Chapter | Bozzelli J, Dean AM. Quantum kassel analysis of the reactions of CH + N2, CH+ NO, 1CH2 + N2, 3CH2 + N2. In: Fundamental Process in Combustion. Elsevier, 1993. |
R824970 (Final) |
not available |
| Book Chapter | Dean AM, Bozzelli JW. Combustion chemistry of nitrogen. In: Gardiner Jr. WC, ed. Gas-Phase Combustion Chemistry. New York, NY: Springer Verlag, 2000, Chapter 2, pp. 125-341. |
R824970 (Final) |
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| Book Chapter | Tolsma JE, Barton PI. Process simulation and analysis with heterogeneous models. In: Gani R, Jorgensen SB, eds. Computer-Aided Chemical Engineering, Volume 9: 34th European Symposium of the Working Party on Computer-Aided Process Engineering (ESCAPE-11), Kolding, Denmark, May 27-30, 2001. The Netherlands: Elsevier, 2001, pp. 309-314. |
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| Journal Article | Allen JO, Fergenson DP, Gard EE, Hughes LS, Morrical BD, Kleeman MJ, Gross DS, Galli ME, Prather KA, Cass GR. Particle detection efficiencies of aerosol time of flight mass spectrometers under ambient sampling conditions. Environmental Science & Technology 2000;34(1):211-217. |
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| Journal Article | Andino JM, Smith JN, Flagan RC, Goddard WA, Seinfeld JH. Mechanism of atmospheric photooxidation of aromatics: a theoretical study. Journal of Physical Chemistry 1996; 100(26):10967-10980. |
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| Journal Article | Bhattacharjee B, Schwer DA, Barton PI, Green Jr. WH. Optimally-reduced kinetic models: reaction elimination in large-scale kinetic mechanisms. Combustion and Flame 2003;135(3):191-208. |
R824970 (Final) |
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| Journal Article | Bowman FM, Odum JR, Seinfeld JH, Pandis SN. Mathematical model for gas-particle partitioning of secondary organic aerosols. Atmospheric Environment 1997;31(23):3921-3931. |
R823514 (Final) R824970 (Final) |
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| Journal Article | Bozzelli JW, Dean AM. Hydrocarbon radical reactions with oxygen: comparison of allyl, formyl, and vinyl to ethyl. Journal of Physical Chemistry 1993; 97(17):4427-4441. |
R824970 (Final) |
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| Journal Article | Bozzelli JW, Sheng C. Thermochemistry, reaction paths, and kinetics on the hydroperoxy-ethyl radical reaction with O2: new chain branching reactions in hydrocarbon oxidation. Journal of Physical Chemistry A 2002;106(7):1113-1121. |
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| Journal Article | Bozzelli JW, Chang AY, Dean AM. Molecular density of states from estimated vapor phase heat capacities. International Journal of Chemical Kinetics 1997; 29(3):161-170. |
R824970 (Final) |
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| Journal Article | Chen C-J, Bozzelli JW. Kinetic analysis for HO2 addition to ethylene, propene, and isobutene, and thermochemical parameters of alkyl hydroperoxides and hydroperoxide alkyl radicals. Journal of Physical Chemistry A 2000; 104(21):4997-5012. |
R824970 (Final) |
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| Journal Article | Chen C-J, Wong D, Bozzelli JW. Standard chemical thermodynamic properties of multichloro alkanes and alkenes:a modified group additivity scheme. Journal of Physical Chemistry 1998; 102(24):4551-4558. |
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| Journal Article | Chen C-J, Bozzelli JW. Analysis of tertiary butyl radical + O2, isobutene + HO2, isobutene + OH, and isobutene-OH adducts + O2: a detailed tertiary butyl oxidation mechanism. Journal of Physical Chemistry A 1999; 103(48):9731-9769. |
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| Journal Article | Chen C-J Bozzelli JW. Thermochemical property, pathway and kinetic analysis on the reactions of allylic isobutenyl radical with O2:an elementary reaction mechanism for isobutene oxidation. Journal of Physical Chemistry A 2000; 104(43):9715-9732. |
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| Journal Article | Chesnokov EN, Krasnoperov LN. Complete thermodynamically consistent kinetic model of particle nucleation and growth:numerical study of the applicability of the classical theory of homogeneous nucleation. Journal of Chemical Physics 2007;126(14):144504. |
R824970 (Final) |
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| Journal Article | Christoforou CS, Salmon LG, Hannigan MP, Solomon PA, Cass GR. Trends in fine particle concentration and chemical composition in Southern California. Journal of the Air & Waste Management Association 2000;50(1):43-53. |
R824970 (Final) |
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| Journal Article | DiNaro JL, Howard JB, Green WH, Tester JW, Bozzelli JW. Elementary reaction mechanism for benzene oxidation in supercritical water. Journal of Physical Chemistry A 2000;104(45):10576-10586. |
R824970 (Final) |
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| Journal Article | Forstner HJL, Flagan RC, Seinfeld JH. Molecular speciation of secondary organic aerosol from photooxidation of the higher alkenes:1-octene and 1-decene. Atmospheric Environment 1997;31(13):1953-1964. |
R824970 (Final) |
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| Journal Article | Forstner HJL, Flagan RC, Seinfeld JH. Secondary organic aerosol from the photooxidation of aromatic hydrocarbons: molecular composition. Environmental Science & Technology 1997;31(5):1345-1358. |
R824970 (Final) |
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| Journal Article | Gard EE, Kleeman MJ, Gross DS, Hughes LS, Allen JO, Morrical BD, Fergenson DP, Dienes T, Galli ME, Johnson RJ, Cass GR, Prather KA. Direct observation of heterogeneous chemistry in the atmosphere. Science 1998;279(5354):1184-1187. |
R824970 (Final) |
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| Journal Article | Glarborg P, Kubel D, Dam-Johansen K, Chiang H-M, Bozzelli JW. Impact of SO2 and NO on CO oxidation under post-flame conditions. International Journal of Chemical Kinetics 1996;28(10):773-790. |
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| Journal Article | Green WH, Barton PI, Bhattacharjee B, Matheu DM, Schwer DA, Song J, Sumathi R, Carstensen H-H, Dean AM, Grenda JM. Computer construction of detailed chemical kinetic models for gas-phase reactors. Industrial & Engineering Chemistry Research 2001;40(23):5362-5370. |
R824970 (Final) |
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| Journal Article | Griffin RJ, Cocker III DR, Flagan RC, Seinfeld JH. Organic aerosol formation from the oxidation of biogenic hydrocarbons. Journal of Geophysical Research 1999;104(D3):3555-3567. |
R824970 (Final) |
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| Journal Article | Griffin RJ, Dabdub D, Cocker III DR, Seinfeld JH. Estimate of global atmospheric organic aerosol from oxidation of biogenic hydrocarbons. Geophysical Research Letters 1999;26(17):2721-2724. |
R824970 (Final) |
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| Journal Article | Grosjean E, Grosjean D, Seinfeld JH. Atmospheric chemistry of 1-octene, 1-decene, and cyclohexene: gas-phase carbonyl and peroxyacyl nitrate products. Environmental Science & Technology 1996;30(3):1038-1047. |
R824970 (Final) |
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| Journal Article | Grosjean E, Grosjean D, Seinfeld JH. Gas-phase reaction of ozone with trans-2-hexenal, trans-2-hexenyl acetate, ethylvinyl ketone, and 6-methyl-5-hepten-2-one. International Journal of Chemical Kinetics 1996; 28(5):373-382. |
R824970 (Final) |
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| Journal Article | Hannigan MP, Cass GR, Lafleur AL, Longwell JP, Thilly WG. Bacterial mutagenicity of urban organic aerosol sources in comparison to atmospheric samples. Environmental Science & Technology 1994;28(12):2014-2024. |
R824970 (Final) |
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| Journal Article | Hannigan MP, Cass GR, Lafleur AL, Busby Jr WF, Thilly WG. Seasonal and spatial variation of the bacterial mutagenicity of fine organic aerosol in Southern California. Environmental Health Perspectives 1996;104(4):428-436. |
R824970 (Final) |
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| Journal Article | Hoffmann,T, Odum JR, Bowman F, Collins D, Klockow D, Flagan RC, Seinfeld JH. Formation of organic aerosols from the oxidation of biogenic hydrocarbons. Journal of Atmospheric Chemistry 1997;26(2):189-222. |
R824970 (Final) |
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| Journal Article | Hughes LS, Allen JO, Kleeman MJ, Johnson RJ, Cass GR. Size and composition distribution of atmospheric particles in Southern California. Environmental Science & Technology 1999; 33(20):3506-3515. |
R824970 (Final) |
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| Journal Article | Hughes LS, Allen JO, Bhave P, Kleeman MJ, Cass GR, Liu D-Y, Fergenson DP, Morrical BD, Prather KA. Evolution of atmospheric particles along trajectories crossing the Los Angeles basin. Environmental Science & Technology 2000;34(15):3058-3068. |
R824970 (Final) |
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| Journal Article | Jung D, Chen C-J, Bozzelli JW. Structures, rotation barrier, and thermodynamic properties ΔHf°298, S°298, and Cp(T) of chloromethyl hypochlorites CH3OCl, CH2ClOCl, CHCl2OCl, and CCl3OCl. Journal of Physical Chemistry A 2000;104(42):9581-9590. |
R824970 (Final) R826371 (Final) R826371C009 (Final) |
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| Journal Article | Jungkamp TPW, Seinfeld JH. The mechanism of methoxy radical oxidation: hydrogen abstraction versus trioxy radical formation. Journal of Chemical Physics 1996;263(3-4):371-378. |
R824970 (Final) |
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| Journal Article | Jungkamp TPW, Seinfeld JH. The enthalpy of formation of trioxy radicals ROOO (R=H, CH3, C2H5). An ad initio study. Chemical Physics Letters 1996;257(1-2):15-22. |
R824970 (Final) |
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| Journal Article | Jungkamp TPW, Seinfeld JH. Prediction of bond dissociation energies and transition state barriers by a modified complete basis set model chemistry. Journal of Physical Chemistry 1997;107(5):1513-1521. |
R824970 (Final) |
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| Journal Article | Jungkamp TPW, Smith JN, Seinfeld JH. Atmospheric oxidation mechanism of n-butane:the fate of alkoxy radicals. Journal of Physical Chemistry 1997;101(24):4392-4401. |
R824970 (Final) |
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| Journal Article | Kronholm DF, Howard JB. Analysis of soot surface growth pathways using published plug-flow reactor data with new particle size distribution measurements and published premixed flame data. Proceedings of the Combustion Institute 2000;28(2):2555-2561. |
R824970 (Final) |
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| Journal Article | Lay TH, Bozzelli JW, Dean AM, Ritter ER. Hydrogen-atom bond increments for calculation of thermodynamic properties of hydrocarbon radical species. Journal of Physical Chemistry 1995;99(39):14514-14527. |
R824970 (Final) |
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| Journal Article | Lay TH, Bozzelli JW, Seinfeld JH. Atmospheric photochemical oxidation of benzene:benzene plus OH and the benzene-OH adduct (hydroxyl-2,4-cyclohexadienyl) + O2. Journal of Physical Chemistry 1996;100(16):6543-6554. |
R824970 (Final) |
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| Journal Article | Lay TH. Krasnoperov LN, Venanzi CA, Bozzelli JW, Shokhirev NV. Ab initio study of alpha-chlorinated ethyl hydroperoxides CH3CH2OOH, CH3CHClOOH, and CH3CCl2OOH: conformational analysis, internal rotation barriers, vibrational frequencies, and thermodynamic properties. Journal of Physical Chemistry 1996;100(20):8240-8249. |
R824970 (Final) |
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| Journal Article | Lay TH, Bozzelli JW. Enthalpies of formation of cyclic alkyl peroxides: dioxane, 1,2-dioxetane, 1,2-dioxolane, and 1,2-dioxane. Chemical Physics Letters 1997;268(1-2):175-179. |
R824970 (Final) |
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| Journal Article | Lay TH; Bozzelli JW. Enthalpies of formation and group additivity of alkyl peroxides and trioxides. Journal of Physical Chemistry A 1997;101(49):9505-9510. |
R824970 (Final) |
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| Journal Article | Lay TH, Tsai P-L, Yamada T, Bozzelli JW. Thermodynamic parameters and group additivity ring corrections for three-to-six-membered oxygen heterocyclic hydrocarbons. Journal of Physical Chemistry A 1997;101(13):2471-2477. |
R824970 (Final) |
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| Journal Article | Liang C, Pankow JF, Odum JR, Seinfeld JH. Gas/particle partitioning of semivolatile organic compounds to model inorganic, organic, and ambient smog aerosols. Environmental Science & Technology 1997;31(11):3086-3092. |
R824970 (Final) |
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| Journal Article | Matheu DM, Green Jr. WH, Grenda JM. Capturing pressure-dependence in automated mechanism generation: reactions through cycloalkyl intermediates. International Journal of Chemical Kinetics 2003;35(3):95-119. |
R824970 (Final) |
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| Journal Article | Meng Z, Dabdub D, Seinfeld JH. Chemical coupling between atmospheric ozone and particulate matter. Science 1997;277(5322):116-119. |
R824970 (Final) |
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| Journal Article | Mitra S, Li WF, Kebbekus B. Evaluation of a thermionic ionization detector for selective detection of oxygenated volatile organic compounds. Journal of Chromatographic Science 1995;33(7):405-409. |
R824970 (Final) |
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| Journal Article | Mitra S, Lai A. A sequential valve-microtrap injection system for continuous, online gas-chromatographic analysis at trace levels. Journal of Chromatographic Science 1995;33(6):285-289. |
R824970 (Final) |
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| Journal Article | Molina MJ, Zhang R, Broekhuizen K, Lei W, Navarro R, Molina LT. Experimental study of intermediates from OH-initiated reactions of toluene. Journal of the American Chemical Society 1999;121(43):10225-10226. |
R824970 (Final) |
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| Journal Article | Odum JR, Hoffman, Thorsten, Bownman F, Collins D, Flagan RC, Seinfeld JH. Gas/particle partitioning and secondary organic aerosol yields. Environmental Science & Technology 1996;30(8):2580-2585. |
R824970 (Final) |
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| Journal Article | Odum JR, Jungkamp TPW, Griffin RJ, Flagan RC, Seinfeld JH. The atmospheric aerosol-forming potential of whole gasoline vapor. Science 1997;276(5309):96-99. |
R824970 (Final) |
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| Journal Article | Odum JR, Jungkamp TPW, Griffin RJ, Forstner HJL, Flagan RC, Seinfeld JH. Aromatics, reformulated gasoline, and atmospheric organic aerosol formation. Environmental Science & Technology 1997;31(7):1890-1897. |
R824970 (Final) |
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| Journal Article | Palotas AB, Rainey LC, Feldermann CJ, Sarofim AF, Vander Sande JB. Soot morphology: an application of image analysis in high-resolution transmission electron microscopy. Microscopy Research and Technique 1996;33(3):266-278. |
R824970 (Final) |
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| Journal Article | Palotas AB, Rainey LC, Sarofim AF, Vander Sande JB, Ciambelli P. Effect of oxidation on the microstructure of carbon blacks. Energy & Fuels 1996;10(1):254-259. |
R824970 (Final) |
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| Journal Article | Palotas AB, Rainey LC, Sarofim AF, Vander Sande JB, Flagan RC. Where Did That Soot Come From?. Chemtech 1998; 28(7): 24-30. |
R824970 (Final) |
not available |
| Journal Article | Park B-I, Bozzelli JW, Booty MR, Bernhard MJ, Mesuere K, Pettigrew CA, Shi J-C, Simonich SL. Polymer pyrolysis and oxidation studies in a continuous feed and flow reactor: cellulose and polystyrene. Environmental Science & Technology 1999;33(15):2584-2592. |
R824970 (Final) |
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| Journal Article | Pope CJ, Howard JB. Simultaneous particle and molecule modeling (SPAMM): an approach for combining sectional aerosol equations and elementary gas-phase reactions. Aerosol Science and Technology 1997;27(1):73-94. |
R824970 (Final) |
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| Journal Article | Procaccini C, Bozzelli JW, Longwell JP, Smith KA, Sarofim AF. Presence of chlorine radicals and formation of molecular chlorine in the post-flame region of chlorocarbon combustion. Environmental Science & Technology 2000;34(21):4565-4570. |
R824970 (Final) |
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| Journal Article | Qian G-H, Bagyi I, Pfeffer R, Shaw H, Stevens JG. A parametric study of a horizontal rotating fluidized bed using slotted and sintered metal cylindrical gas distributors. Powder Technology 1998;100(2-3):190-199. |
R824970 (Final) |
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| Journal Article | Qian G-H, Bagyi I, Pfeffer R, Shaw H, Stevens JG. Particle mixing in rotating fluidized beds: inferences about the fluidized state. AIChE Journal 1999;45(7):1401-1410. |
R824970 (Final) |
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| Journal Article | Rainey L, Palotas A, Bolsaitis P, Vander Sande JB, Sarofim AF. Application of high resolution electron microscopy for the characterization and source assignment of diesel particulates. Applied Occupational and Environmental Hygiene 1996;11(7):777-781. |
R824970 (Final) |
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| Journal Article | Richter H, Howard JB. Formation of polycyclic aromatic hydrocarbons and their growth to soot--a review of chemical reaction pathways. Progress in Energy and Combustion Science 2000;26(4-6):565-608. |
R824970 (Final) |
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| Journal Article | Richter H, Mazyar OA, Sumathi R, Green WH, Howard JB, Bozzelli JW. Detailed kinetic study of the growth of small polycyclic aromatic hydrocarbons 1. 1-naphthyl + ethyne. Journal of Physical Chemistry A 2001;105(9):1561-1573. |
R824970 (Final) |
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| Journal Article | Roehl CM, Marka Z, Fry JL, Wennberg PO. Near-UV photolysis cross sections of CH3OOH and HOCH2OOH determined via action spectroscopy. Atmospheric Chemistry and Physics 2007;7(3):713-720. |
R824970 (Final) |
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| Journal Article | Schwer DA, Tolsma JE, Green Jr. WH, Barton PI. On upgrading the numerics in combustion chemistry codes. Combustion and Flame 2002;128(3):270-291. |
R824970 (Final) |
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| Journal Article | Sheng C, Bozzelli JW. ab initio molecular orbital and density functional analysis of acetylene + O2 reactions with CHEMKIN evaluation. International Journal of Chemical Kinetics 2000;32(10):623-641. |
R824970 (Final) |
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| Journal Article | Sumathi R, Carstensen H-H, Green WH. Reaction rate prediction via group additivity Part 1: H abstraction from alkanes by H and CH3. Journal of Physical Chemistry A 2001;105(28):6910-6925. |
R824970 (Final) |
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| Journal Article | Sumathi R, Carstensen H-H, Green WH. Reaction rate prediction via group additivity, Part 2: H-abstraction from alkenes, alkynes, alcohols, aldehydes, and acids by H atoms. Journal of Physical Chemistry A 2001;105(39):8969-8984. |
R824970 (Final) |
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| Journal Article | Sumathi R, Carstensen H-H, Green WH. Reaction rate predictions via group additivity. Part 3: Effect of substituents with CH2 as the mediator. Journal of Physical Chemistry A 2002;106(22):5474-5489. |
R824970 (Final) |
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| Journal Article | Sumathi R, Green Jr. WH. A priori rate constants for kinetic modeling. Theoretical Chemistry Accounts 2002;108(4):187-213. |
R824970 (Final) |
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| Journal Article | Sumathi R, Green Jr. WH. Oxygenate, oxyalkyl and alkoxycarbonyl thermochemistry and rates for hydrogen abstraction from oxygenates. Physical Chemistry Chemical Physics 2003;5(16):3402-3417. |
R824970 (Final) |
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| Journal Article | Sun H, Chen C-J, Bozzelli JW. Structures, intramolecular rotation barriers, and thermodynamic properties (enthalpies, entropies and heat capacities) of chlorinated methyl hydroperoxides (CH2ClOOH, CHCl2OOH, and CCl3OOH). Journal of Physical Chemistry A 2000;104(35):8270-8282. |
R824970 (Final) |
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| Journal Article | Thomson MJ, Lucas D, Koshland CP, Sawyer RF, Wu Y-P, Bozzelli JW. An experimental and numerical study of the high-temperature oxidation of 1,1,1-C2H3Cl3. Combustion and Flame 1994;98(1-2):155-169. |
R824970 (Final) |
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| Journal Article | Tolsma JE, Barton PI. DAEPACK: an open modeling environment for legacy models. Industrial Engineering & Chemical Research 2000;39(6):1826-1839. |
R824970 (Final) |
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| Journal Article | Tolsma JE, Clabaugh JA, Barton PI. Symbolic incorporation of external procedures into process modeling environments. Industrial Engineering & Chemical Research 2002;41(16):3867-3876. |
R824970 (Final) |
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| Journal Article | Tolsma JE, Barton PI. Hidden discontinuities and parametric sensitivity calculations. SIAM Journal on Scientific Computing 2002;23(6):1861-1874. |
R824970 (Final) |
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| Journal Article | Tse CW, Flagan RC, Seinfeld JH. Rate constants for the gas-phase reaction of the hydroxyl radical with a series of dimethylbenzaldehydes and trimethylphenols at atmospheric pressure. International Journal of Chemical Kinetics 1997;29(7):523-525. |
R824970 (Final) |
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| Journal Article | Wu K-C, Hochgreb S. The roles of chemistry and diffusion on hydrocarbon post-flame oxidation. Combustion Science and Technology 1997;130(1-6):365-398. |
R824970 (Final) |
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| Journal Article | Xiao S, Ma K, Tang X, Shaw H, Pfeffer R, Stevens JG. The lean catalytic reduction of nitric oxide by solid carbonaceous materials. Applied Catalysis B: Environmental 2001;32(1-2):107-122. |
R824970 (Final) |
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| Journal Article | Yamada T, Lay TH, Bozzelli JW. Ab initio calculations and internal rotor: contribution for thermodynamics properties S(O)298 and Cp(T)'s (300 < T/K < 1500): group additivity for fluoroethanes. Journal of Physical Chemistry A 1998;102(37):7286-7293. |
R824970 (Final) |
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| Journal Article | Yamada T, Bozzelli JW, Berry RJ. Thermodynamic properties (Delta H-f(298), S(298), and C-p(T) (300 <= T <= 1500)) of fluorinated propanes. Journal of Physical Chemistry A 1999;103(28):5602-5610. |
R824970 (Final) |
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| Journal Article | Yamada T, Bozzelli JW, Lay T. Kinetic and thermodynamic analysis on OH addition to ethylene: adduct formation, isomerization, and isomer dissociations. Journal of Physical Chemistry A 1999; 103(38):7646-7655. |
R824970 (Final) |
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| Journal Article | Yamada,T.; Bozzelli,J.W.. Thermodynamic properties Delta H-f degrees(298), S degrees(298), and C-p(T) for 2-fluoro-2-methylpropane, Delta H-f degrees(298) of fluorinated ethanes, and group additivity for fluoroalkanes. Journal of Physical Chemistry A. 1999; 103(36): 7373-7379. |
R824970 (Final) |
not available |
| Journal Article | Yamada T, Bozzelli JW, Lay TH. Comparisons of CBS-q and G2 calculations on thermodynamic properties, transition states, and kinetics of dimethyl-ether plus O2 reaction system. International Journal of Chemical Kinetics 2000;32(7):435-452. |
R824970 (Final) |
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| Journal Article | Yu J, Flagan RC, Seinfeld JH. Identification of products containing -COOH, -OH, and -C=O in atmospheric oxidation of hydrocarbons. Environmental Science & Technology 1998;32(16):2357-2370. |
R824970 (Final) |
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| Journal Article | Yu JZ, Griffin RJ, Cocker DR, Flagan RC, Seinfeld JH, Blanchard P. Observation of gaseous and particulate products of monoterpene oxidation in forest atmospheres. Geophysical Research Letters 1999;26(8):1145-1148. |
R824970 (Final) |
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| Journal Article | Yu J, Cocker III DR, Griffin RJ, Flagan RC, Seinfeld JH. Gas-phase ozone oxidation of monoterpenes: gaseous and particulate products. Journal of Atmospheric Chemistry 1999;34(2):207-258. |
R824970 (Final) |
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| Journal Article | Zhong X, Bozzelli JW. Thermochemical and kinetic analysis of the H, OH, HO2, O, and O2 association reactions with cyclopentadienyl radical. Journal of Physical Chemistry A 1998;102(20):3537-3555. |
R824970 (Final) |
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| Journal Article | Zhong X, Bozzelli JW. Thermochemical and kinetic analysis on the addition reactions of H, O, OH, and HO2 with 1,3 cyclopentadiene. International Journal of Chemical Kinetics 1997;29(12):893-913. |
R824970 (Final) |
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| Journal Article | Zhu L, Bozzelli JW, Ho W-P. Reaction of OH radical with C2H3Cl:rate constant and reaction pathway analysis. Journal of Physical Chemistry A 1999;103(39):7800-7810. |
R824970 (Final) |
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| Journal Article | Zhu L, Chen C-J, Bozzelli JW. Structures, rotational barriers, and thermodynamic properties of C2 vinyl and chlorovinyl alcohols and additivity groups. Journal of Physical Chemistry A 2000;104(40):9197-9206. |
R824970 (Final) |
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| Journal Article | Zhu N, Li Z, Mitra S. Application of on-line membrane extraction microtrap gas chromatography (OLMEM-GC) for continuous monitoring of VOC emission. Journal of Microcolumn Separations 1998;10(5):393-399. |
R824970 (Final) |
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| Paper | Tolsma JE. Block Solver Manual, Version 1.0. December 2000. |
R824970 (Final) |
not available |
| Paper | Tolsma JE. DAEPACK Code Generation Manual. March 2000. |
R824970 (Final) |
not available |
| Paper | Tolsma JE. DSL48E Manual, Version 1.0. March 2001. |
R824970 (Final) |
not available |
| Paper | Tolsma JE. DSL48S Manual, Version 1.0. December 2000. |
R824970 (Final) |
not available |
| Paper | Tolsma JE. DSL48S Supplemental Manual (Using DAEPACK to generate necessary code), Version 1.0. December 2000. |
R824970 (Final) |
not available |
| Paper | Tolsma JE. DSL48SE Manual, Version 1.0. March 2001. |
R824970 (Final) |
not available |
| Paper | Tolsma JE. Supporting Library Manual, Version 1.0. December 2000. |
R824970 (Final) |
not available |
| Presentation | Tolsma JE, Barton PI. Process simulation and analysis with heterogeneous models. Presented at ESCAPE-11, Kolding, Denmark, May 27-30, 2001. |
R824970 (Final) |
not available |
| Proceedings | Bell DC, Rainey LC, Vander Sande JB. Microanalysis of soot particulates using STEM. In: Proceedings of the Materials Research Society Symposium, Fall Meeting Symposium II, Volume 502, Boston, MA, December 1-5, 1997. |
R824970 (Final) |
not available |
| Proceedings | Bozzelli JW, Pitz W, Koert D. Kinetic modeling: high pressure propane oxidation: comparison with experiment. In: Proceedings of the Twenty-Fifth International Symposium on Combustion, 1997, Vol. 1, p. 633. |
R824970 (Final) |
not available |
| Proceedings | Bozzelli JW, Perez M. Modeling of PIC formation in combustion of trichloroethylene: chlorinated benzene precursors to dioxins. In: Proceedings of the 3rd International Symposium on Incineration of Hazardous Wastes, Portugal, 1997. |
R824970 (Final) |
not available |
| Proceedings | Bozzelli J, Krasnoperov L, Zhong X. Analysis of anisole and phenoxy radical decomposition kinetics. In: Proceedings of the Chemical and Physical Processes in Combustion Meeting, Combustion Institute, Pittsburgh, PA, 1993, Vol. 20, p. 125. |
R824970 (Final) |
not available |
| Proceedings | Bozzelli J, Lay TH, Anderson WR, Sausa RC. CF2O conversion/burnout in CF3Br inhibited CH4 flames: reactions of OH and O with CF2O, chemical and physical process in combustion. In: Proceedings of the Combustion Institute Eastern States, Clearwater FL, December 1994, p. 389. |
R824970 (Final) |
not available |
| Proceedings | Bozzelli J, Krasnoperov L, Pitz W. Kinetic and thermodynamic insights on engine knock and the negative temperature regime of propane oxidation. In: Proceedings of the Combustion Institute Western States Meeting, Stanford, CA, October 1993. |
R824970 (Final) |
not available |
| Proceedings | Bozzelli J, Pitz W. Kinetics of alkyl-hydroperoxy radical reactions with molecular oxygen, combustion. In: Proceedings of the Combustion Institute Western States Meeting, Stanford, CA, October 1993. |
R824970 (Final) |
not available |
| Proceedings | Bozzelli J, Krasnoperov L, Pitz W. Kinetics of alkyl-hydroperoxy radical reactions with molecular oxygen. In: Proceedings of the 25th International Symposium on Combustion, Combustion Institute, Pittsburgh, PA, 1994. |
R824970 (Final) |
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| Proceedings | Bozzelli J, Rittner B. Radicalc: a computer code to estimate heat capacities and entropies for radical species and transition state structures. In: Proceedings of the Chemical and Physical Processes in Combustion, Combustion Institute, Pittsburgh, PA, 1993, Vol. 103, p. 459. |
R824970 (Final) |
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| Proceedings | Bozzelli J, Dean AM, Chang AY. Reactions of H atom with N2O and NH + NO. In: Proceedings of the 25th International Symposium on Combustion, Combustion Institute, Pittsburgh, PA, 1994. |
R824970 (Final) |
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| Proceedings | DiNaro JL, Howard JB, Green WH, Tester JW, Bozzelli JW. Analysis of an elementary reaction mechanism for benzene oxidation in supercritical water. In: Proceedings of the Combustion Institute, 2000. |
R824970 (Final) |
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| Proceedings | Grenda J, Dean AM, Bozzelli JW. Incorporation of pressure dependence into automated kinetic mechanism generation. In: Proceedings of the 28th International Symposium on Combustion, Edinburgh, Scotland, July-August 2000. |
R824970 (Final) |
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| Proceedings | Grenda J, Dean AM, Bozzelli JW. Thermodynamic parameters and group additivity contributions for oxygenated fuels and radical intermediates: R(OH)N and R(OCH3)N. In: Proceedings of the 28th International Symposium on Combustion, Edinburgh, Scotland, July-August 2000. |
R824970 (Final) |
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| Proceedings | Kronholm DF, Howard JB. Analysis of soot surface growth pathways using published plug-flow reactor data with new particle size distribution measurements and published premixed flame data. In: Proceedings of the 28th International Symposium on Combustion, Edinburgh, Scotland, July-August 2000. |
R824970 (Final) |
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| Proceedings | Kubota A, Pitz W, Westbrook C, Bozzelli JW. First-principles computation of thermodynamic parameters and group additivity contributions for oxygenated fuels and their related radical and intermediate species. In: Proceedings of the 28th International Symposium on Combustion, Edinburgh, Scotland, July-August 2000. |
R824970 (Final) |
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| Proceedings | Lay TH, Bozzelli J. Hydrogen atom bond dissociation groups for calculation of thermodynamic properties of oxy-hydrocarbons radicals species, chemical and physical process in combustion. In: Proceedings of the Combustion Institute Eastern States Meeting, Princeton, NJ, December 1993. |
R824970 (Final) |
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| Proceedings | Lee J-W, Bozzelli JW. Thermochemical and kinetic analysis on acetyl and formal-methyl radical reactions with O2. In: Proceedings of the First Joint Meeting of the United States Combustion Institute, Washington DC, March 1999. |
R824970 (Final) |
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| Proceedings | Richter H, Benish TG, Mazyar OA, Green WH, Howard JB. Formation of polycyclic aromatic hydrocarbons and their radicals in a nearly sooting premixed benzene flame. In: Proceedings of the Combustion Institute, 2000. |
R824970 (Final) |
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| Proceedings | Sheng C, Bozzelli JW. Ab initio and density function analysis of the acetylene + O2(3epsilon) reaction system and chemical kinetic evaluation of acetylene + O2(3epsilon), O2(1D) and vinylidene + O2(3epsilon). In: Proceedings of the Chemical and Physical Processes in Combustion Eastern States Meeting, Combustion Institute, North Carolina State University, 1999. |
R824970 (Final) |
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| Proceedings | Sheng C, Bozzelli JW. Computer codes 'SMCPS and THERMKIN' to determine thermodynamic properties and kinetic parameters from ab initio and density functional calculations. In: Proceedings of the First Joint Meeting, Combustion Institute, Washington DC, March 1999. |
R824970 (Final) |
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| Proceedings | Sheng C, Bozzelli JW. Pyrolysis and oxidation of methane - methanol mixtures experiment and detailed pressure dependent model. In: Proceedings of the First Joint Meeting of the Combustion Institute, Washington DC, March 1999. |
R824970 (Final) |
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| Proceedings | Tolsma JE, Clabaugh JA, Barton PI. Symbolic incorporation of external procedures into process modeling environments. In: Proceedings of the IFAC World Congress, Barcelona, Spain, July 21-26, 2002. |
R824970 (Final) |
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| Proceedings | Wu K, Hochgreb S. Numerical simulation of post-flame oxidation of hydrocarbons in spark-ignition engines. In: Proceedings of the Society of Automotive Engineers International Congress and Exposition, Detroit, MI, 1997. |
R824970 (Final) |
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| Proceedings | Yamada T, Bozzelli JW, Taylor P. Kinetics of vinyl radical addition to ethylene. In:Proceedings of the Chemical and Physical Processes in Combustion Eastern States Meeting, Combustion Institute, North Carolina State University, Raleigh, NC, 1999. |
R824970 (Final) |
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| Proceedings | Yamada T, Bozzelli JW, Lay T. Thermochemical property and kinetic analysis on the reaction system: dimethyl-ether radical with oxygen. In: Proceedings of the International Symposium on Combustion, August 1998, pp. 201-209. |
R824970 (Final) |
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The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Conclusions drawn by the principal investigators have not been reviewed by the Agency.