Chemical Mechanism Development: Laboratory Studies and Model Applications

Geiger, Harald; Barnes, Ian; Becker, K. H.; Bohn, Birger; Brauers, T.; Donner, B.; Dorn, Hans-Peter; Elend, Manfred; Dinis, Carlos M. Freitas; Grossmann, D.; Hass, H.; Hein, H.; Hoffmann, A.; Hoppe, Lars; Hülsemann, Frank; Kley, D.; Klotz, Björn; Libuda, H. G.; Maurer, T.; Mihelcic, D.; Moortgat, G. K.; Olariu, Romeo Iulian; Neeb, Peter; Poppe, D.; Ruppert, L.; Sauer, Claudia G.; Shestakov, O.; Somnitz, H.; Stockwell, William R.; Thüner, Lars P.; Wahner, Andreas; Wiesen, Peter; Zabel, F.; Zellner, R.; Zetzsch, Cornelius

doi:10.1007/978-94-010-0399-5_14

Cited by 7 publications

(10 citation statements)

References 66 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Rate constants calculated using this expression are uniformly higher by 11-15 % over the temperature range 278-320 K than those calculated using the expression by Aschmann et al (2006). In our data analysis, the use of the expression by Geiger et al (2002) would imply a higher rate constant for the reaction of OH with MEA, by 14 % and 15 % in experiment E1 and E2, respectively.…”

Section: Rate Constant Uncertaintiesmentioning

confidence: 62%

“…For the temperature range of 278-320 K their expression is k ref = 6.3 × 10 −12 exp(670/T ) (Geiger et al, 2002;Aschmann et al, 2006). Rate constants calculated using this expression are uniformly higher by 11-15 % over the temperature range 278-320 K than those calculated using the expression by Aschmann et al (2006).…”

Section: Rate Constant Uncertaintiesmentioning

confidence: 96%

“…The only other temperature-dependent rate data for the reaction of OH radicals with TMB is published by Geiger et al (2002). For the temperature range of 278-320 K their expression is k ref = 6.3 × 10 −12 exp(670/T ) (Geiger et al, 2002;Aschmann et al, 2006).…”

Section: Rate Constant Uncertaintiesmentioning

confidence: 99%

“…In addition, a water wash or mist eliminator installed at the top section of the absorber will substantially reduce volatility losses from the absorber. Post-combustion emissions are between 0.3 kg and 0.8 kg MEA per tonne CO 2 captured without water-wash (Goff and Rochelle, 2004), while highly efficient three-stage water-wash reduces the emissions approximately to 0.02 kg MEA per tonne CO 2 captured (Koornneef et al, 2008;Thitakamol et al, 2007). Typically, a CO 2 capture plant, that removes 1 Mt CO 2 per year from flue gas, emits between 1 ppmv and 4 ppmv MEA in the exhaust gas with single-stage water wash systems (Rao and Rubin, 2002;NVE, 2006), corresponding to about 80 t per year (Veltman et al, 2010).…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Study of OH-initiated degradation of 2-aminoethanol

et al. 2012

View full text Add to dashboard Cite

Abstract. The degradation of 2-aminoethanol (MEA) by the hydroxyl radical (OH) was studied in the European Photoreactor (EUPHORE), a large outdoor environmental chamber. High-Temperature Proton-Transfer-Reaction Mass Spectrometry (HT-PTR-MS) and Fast Fourier Transform Infrared (FT-IR) were used to follow concentrations of reactants in the gas phase. Aerosol mass concentrations were tracked with Aerosol Mass Spectrometry (AMS). The chamber aerosol model MAFOR was applied to quantify losses of MEA to the particle phase. The rate constant k(OH + MEA) was determined relative to the rate constant of the 1,3,5-trimethylbenzene reaction with OH and was found to be (9.2 ± 1.1)×10 −11 cm 3 molecule −1 s −1 , and thus the reaction between OH radicals and MEA proceeds a factor of 2-3 faster than estimated by structure-activity relationship (SAR) methods. Main uncertainty of the relative rate determination is the unknown temporal behaviour of the loss rate of MEA to chamber wall surfaces during the sunlit experiments. Nucleation and growth of particles observed in the experiments could be reproduced by the chamber model that accounted for condensation of gaseous oxidation products, condensation of ethanolaminium nitrate and nucleation involving MEA and nitric acid.

show abstract

Section: Rate Constant Uncertaintiesmentioning

confidence: 62%

Section: Rate Constant Uncertaintiesmentioning

confidence: 96%

Section: Rate Constant Uncertaintiesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Study of OH-initiated degradation of 2-aminoethanol

et al. 2012

View full text Add to dashboard Cite

show abstract

“…Although previous studies of mechanism behavior have been published (e.g., [1][2][3][4]), very substantial changes have been made to the mechanisms over the last forty years due to growth in the chemical knowledge [5][6][7][8].…”

Section: Introductionmentioning

confidence: 99%

A Review of Tropospheric Atmospheric Chemistry and Gas-Phase Chemical Mechanisms for Air Quality Modeling

et al. 2011

Self Cite

View full text Add to dashboard Cite

Gas-phase chemical mechanisms are vital components of prognostic air quality models. The mechanisms are incorporated into modules that are used to calculate the chemical sources and sinks of ozone and the precursors of particulates. Fifty years ago essential atmospheric chemical processes, such as the importance of the hydroxyl radical, were unknown and crude air quality models incorporated only a few parameterized reactions obtained by fitting observations. Over the years, chemical mechanisms for air quality modeling improved and became more detailed as more experimental data and more powerful computers became available. However it will not be possible to incorporate a detailed treatment of the chemistry for all known chemical constituents because there are thousands of organic compounds emitted into the atmosphere. Some simplified method of treating atmospheric organic chemistry is required to make air quality modeling computationally possible. The majority of the significant differences between air quality mechanisms are due to the differing methods of treating this organic chemistry. The purpose of this review is to present an overview of atmospheric chemistry that is incorporated into air quality mechanisms and to suggest areas in which more research is needed.

show abstract

Supplementary material to "Estimation of rate coefficients and branching ratios for reactions of organic peroxy radicals for use in automated mechanism construction"

Jenkin¹,

Valorso²,

Aumont³

et al. 2019

Preprint

View full text Add to dashboard Cite

Estimation of rate coefficients and branching ratios for reactions of organic peroxy radicals for use in automated mechanism construction Contents S1 RONO 2 from the reactions of RO 2 with NO S2 Chemically activated RO* radicals from the reactions of RO 2 with NO S3 Fate of ROOOH formed from the reactions of RO 2 with OH S4 Temperature dependence of the reaction of CH 3 C(O)O 2 with HO 2 S5 The permutation reactions of RO 2 S6 1,6 H-shift reactions of isoprene RO 2 References (2) CH 2 (O 2)CH(OH)C(=O)CH 3 : 20.9 % (3) CH 2 =CHC(=O)CH 2 O 2 : 0.7 % The corresponding nitrate yields are calculated as follows: Radical (1) (yield 0.785) n CON = 6, leading to R° = 0.196 at 298 K and 760 Torr. f a = 1.0 (secondary peroxy radical) f b (-C-C(OH)<) = 0.65, and f b (-C-C(=O)-) = 0.3 need to be applied. R 1b = 1.0  (0.65  0.3)  0.196/(1 + 0.196) = 0.0320; and R 1a = 0.9680. Calculated nitrate yield = 0.0320  0.785 = 0.0251. Reported nitrate yield = 0.024 ± 0.004 (Praske et al., 2015, at 296 K and 745 Torr). Radical (2) (yield 0.209) n CON = 6, leading to R° = 0.196 at 298 K and 760 Torr. f a = 0.65 (primary peroxy radical) f b (-C-C(OH)<) = 0.65 needs to be applied. R 1b = 0.65  0.65  0.196/(1 + 0.196) = 0.0692; and R 1a = 0.9308. Calculated nitrate yield = 0.0692  0.209 = 0.0145. Reported nitrate yield = 0.014 ± 0.004 (Praske et al., 2015, at 296 K and 745 Torr). Radical (3) (yield 0.007) n CON = 5, leading to R° = 0.119 at 298 K and 760 Torr. f a = 0.65 (primary peroxy radical) f b (-C-C(=O)-) = 0.3 needs to be applied. R 1b = 0.65  0.3  0.119/(1 + 0.119) = 0.0207; and R 1a = 0.9793. Calculated nitrate yield = 0.0207  0.007 = 0.00014.

show abstract

Chemical Mechanism Development: Laboratory Studies and Model Applications

Cited by 7 publications

References 66 publications

Study of OH-initiated degradation of 2-aminoethanol

Study of OH-initiated degradation of 2-aminoethanol

A Review of Tropospheric Atmospheric Chemistry and Gas-Phase Chemical Mechanisms for Air Quality Modeling

Supplementary material to "Estimation of rate coefficients and branching ratios for reactions of organic peroxy radicals for use in automated mechanism construction"

Contact Info

Product

Resources

About

Chemical Mechanism Development: Laboratory Studies and Model Applications

Cited by 7 publications

References 66 publications

Study of OH-initiated degradation of 2-aminoethanol

Study of OH-initiated degradation of 2-aminoethanol

A Review of Tropospheric Atmospheric Chemistry and Gas-Phase Chemical Mechanisms for Air Quality Modeling

Supplementary material to &quot;Estimation of rate coefficients and branching ratios for reactions of organic peroxy radicals for use in automated mechanism construction&quot;

Contact Info

Product

Resources

About

Supplementary material to "Estimation of rate coefficients and branching ratios for reactions of organic peroxy radicals for use in automated mechanism construction"