Theoretical Gas Phase Chemical Kinetics. Stephen J. Klippenstein
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1 Theoretical Gas Phase Chemical Kinetics Stephen J. Klippenstein
2 Goal Contribute to Improving the Accuracy of Mechanisms Theoretical Kinetics Predictions for Key Reactions Guided by Modeling Efforts Butanol Esters Foundational Fuels Ab Initio Transition State Theory Based Master Equation Method Efficient Accurate Synergy with Experiment Challenge from Modelers: How Accurate?
3 Ab initio transition state theory based master equation method Currently can routinely obtain a factor of 2-3 accuracy for most reactions High Level Electronic Structure Theory including MultiReference Wavefunctions as appropriate Advanced Transition State Theory Methods Phenomenological Rate Coefficients from the Multiple Well Master Equation Compare with Experiments Analysis of Underlying Factors Mechanisms Improve Concerted computational effort will probably allow for accuracies approaching 20-30% for combustion temperatures Energy Transfer, Anharmonicities, Hindered Rotors, Barrier Heights 3
4 Comparison with Experiment C 2 H 5 OH + OH C 2 H 5 OH + H Sivaramakrishnan, Su, Michael, Klippenstein, Harding, Ruscic, J. Phys. Chem. A, 114, 9425 (2010)
5 Fuel Dissociation: Propane C 3 H 8 CH 3 + C 2 H 5 CH 3 + C 2 H 5 C 3 H 8 Dynamical correction = 0.85 from TST vs trajectories for CH 3 + CH 3 Sivaramakrishnan, Su, Michael, Klippenstein, Harding, Ruscic, J. Phys. Chem. A, 115, 3366 (2011).
6 Pressure Dependence: Comparison with Expt Propane Decomposition Ethanol Decomposition <ΔE down > = 100 (T/300) 0.85 cm -1 <ΔE down > = 125 (T/300) 0.85 cm -1
7 Ab Initio Transition State Theory Tunneling Factor Close to 1 Barrier Height Saddle Point k TST (T ) k BT h Rate Coefficient Q # (T ) E# exp Q reac (T ) k B T Partition Functions Depend on Rovibrational Properties
8 Reaction Energies: Theory vs ATcT Active ThermoChemical Tables Branko Ruscic; Accurate Thermochemistry Theory: UCCSD(T)/CBS or RQCISD(T)/CBS System RMS Error (kcal/mol) C 3 H CH 3 OH 0.35 C 2 H 5 OH 0.28 NH 2 OH
9 Saddle Point Energies: Theory vs Benchmark Benchmark: Lynch, Fast, Harris, Truhlar, J. Phys. Chem. A, 104, 4811, 2000 Theory: J. P. Senosiain, J. A. Miller, unpublished 9
10 Rovibrational Properties 10
11 Rovibrational Properties 11
12 Rovibrational Properties 12
13 Geometries Transition State Bond Length (Angstroms) n->ch 3 +C 2 H 4 CI+QC(3e,3o)/TZ MS-PT2(3e,3o)/TZ
14 Butanol C 4 H 9 O Decomposition (Peng Zhang) C 4 H 9 OH Decomposition (Chong-Wen Zhou, Henry Curran, John Simmie) C 4 H 9 O + O 2 (HPCC, Oliver Welz, Judit Zador) 14
15 i-butanol Decomposition 15
16 High Pressure Recombination
17 Foundation Chemistry H + HO 2 (Michael Burke, Marcos Chaos, Yiguang Ju, Fred Dryer) HCO + O 2 (Fred Dryer) 17
18 H + HO 2 Reaction scheme considered in present calculations for H + HO 2. Black lines denote pathways found to be responsible for significant flux; gray lines denote pathways responsible for insignificant flux; dashed lines denote roaming channels. 18
19 H + HO 2 Direct CASPT2 Variable Reaction Coordinate Transition State Theory Rate Constants for H + HO 2. 19
20 H + HO 2 Branching ratios for various channels in the H + HO 2 reaction. Solid lines represent results from the present calculations that are unaffected by inclusion of roaming from (iv); dashed lines represent results from present calculations assuming no roaming contribution from (iv); dotted lines represent results from the present calculations with estimations of roaming contribution from (iv); symbols represent experimental data. 20
21 HCO + O 2 21
22 Low Temperature Chemistry C 3 H 7 + O 2, C 3 H 6 OOH + O 2 (Franklin Goldsmith, Bill Green) Rate Constants Effect on Radical (OH) Concentrations 22
23 CH 2 CH 2 CH 2 OOH + O 2 23
24 CH 3 CHCH 2 OOH + O 2 and CH 2 CH(CH 3 )OOH + O 2 24
25 C 3 H 6 O 2 and C 3 H 6 O 3 25
26 QOOH-1 + O 2 26
27 QOOH-2 + O 2 and QOOH-3 + O 2 27
28 Change in Radical Concentration 28
29 Future Butanol n-butanol, sec-butanol, tert-butanol C 4 H 9 O pressure dependence Esters Methyl Butanoate and Methyl Formate Decomposition Fuel Radical Decomposition Foundational Chemistry HO 2 Reactions HO 2 + RO 2 HO 2 + Alkenols Accuracy Butyl + O 2 29
30 Postdocs/Graduate Students Peng Zhang (C 4 H 9 O) Mike Burke (H 2 /O 2 ) Franklin Goldsmith (Bill Green) (C 3 H 7 Oxidation) Chongwen Zhou (Henry Curran, John Simmie) (C 4 H 9 OH) 30
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