Evaluated kinetic and photochemical data for atmospheric chemistry: Volume III – gas phase reactions of inorganic halogens

Atkinson, Roger; Baulch, D. L.; Cox, R. A.; Crowley, John N.; Hampson, R. F.; Hynes, R. G.; Jenkin, Michael E.; Rossi, Michel J.; Troe, J.

doi:10.5194/acp-7-981-2007

Cited by 374 publications

(426 citation statements)

References 46 publications

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“…The simulation includes a comprehensive chemistry set-up for the stratosphere and troposphere. Reaction rate coefficients for gas-phase reactions and absorption cross sections for photolysis are taken from Atkinson et al (2007) and S. P. . The applied model set-up comprised the following submodels: ONEMIS for "online" emissions of tracers and aerosols, OFFEMIS for "offline" emissions of tracers and aerosols, TNUDGE for tracer nudging , DDEP for dry deposition of trace gases and aerosols, SEDI for the sedimentation of aerosol particles (Kerkweg et al, 2006b), MECCA for the gas-phase chemistry (R. , JVAL for the calculation of photolysis rates (Sander et al, 2014), SCAV for the scavenging and liquid-phase chemistry in cloud and precipitation , CONVECT for the parameterization of convection (Tost et al, 2006b), LNO x for the source of NO x produced by lightning (Tost et al, 2007b), MSBM for the processes related to polar stratospheric clouds (Kirner et al, 2011), PTRAC for additional prognostic tracers (Jöckel et al, 2008), CVTRANS for convective tracer transport (Tost et al, 2006b), TROPOP for diagnosing the tropopause and boundary layer height (Jöckel et al, 2006), SORBIT for sampling model data along sun-synchronous satellite orbits (Jöckel et al, 2010), H 2 O for stratospheric water vapour (Jöckel et al, 2006), RAD for the radiation calculation (Jöckel et al, 2016), and CLOUD for calculating the cloud cover as well as cloud microphysics including precipitation (Tost et al, 2007a).…”

Section: The Chemistry-climate Model Emacmentioning

confidence: 99%

Comparison of ECHAM5/MESSy Atmospheric Chemistry (EMAC) simulations of the Arctic winter 2009/2010 and 2010/2011 with Envisat/MIPAS and Aura/MLS observations

et al. 2018

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Abstract. We present model simulations with the atmospheric chemistry-climate model ECHAM5/MESSy Atmospheric Chemistry (EMAC) nudged toward European Centre for Medium-Range Weather Forecasts (ECMWF) ERAInterim reanalyses for the Arctic winters 2009/2010 and 2010/2011. This study is the first to perform an extensive assessment of the performance of the EMAC model for Arctic winters as previous studies have only made limited evaluations of EMAC simulations which also were mainly focused on the Antarctic winter stratosphere. We have chosen the two extreme Arctic winters 2009/2010 and 2010/2011 to evaluate the formation of polar stratospheric clouds (PSCs) and the representation of the chemistry and dynamics of the polar winter stratosphere in EMAC. The EMAC simulations are compared to observations by the Michelson Interferometer for Passive Atmospheric Soundings (Envisat/MIPAS) and the observations from the Aura Microwave Limb Sounder (Aura/MLS). The Arctic winter 2010/2011 was one of the coldest stratospheric winters on record, leading to the strongest depletion of ozone measured in the Arctic. The Arctic winter 2009/2010 was, from the climatological perspective, one of the warmest stratospheric winters on record. However, it was distinguished by an exceptionally cold stratosphere (colder than the climatological mean) from mid-December 2009 to mid-January 2010, leading to prolonged PSC formation and existence. Significant denitrification, the removal of HNO 3 from the stratosphere by sedimentation of HNO 3 -containing polar stratospheric cloud particles, occurred in that winter. In our comparison, we focus on PSC formation and denitrification. The comparisons between EMAC simulations and satellite observations show that model and measurements compare well for these two Arctic winters (differences for HNO 3 generally within ±20 %) and thus that EMAC nudged toward ECMWF ERA-Interim reanalyses is capable of giving a realistic representation of the evolution of PSCs and associated sequestration of gas-phase HNO 3 in the polar winter stratosphere. However, simulated PSC volume densities are smaller than the ones derived from Envisat/MIPAS observations by a factor of 3-7. Further, PSCs in EMAC are not simulated as high up (in altitude) as they are observed. This underestimation of PSC volume density and vertical extension of the PSCs results in an underestimation of the vertical redistribution of HNO 3 due to denitrification/re-nitrification. The differences found here between model simulations and observations stipulate further improvements in the EMAC set-up for simulating PSCs.

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Section: The Chemistry-climate Model Emacmentioning

confidence: 99%

Comparison of ECHAM5/MESSy Atmospheric Chemistry (EMAC) simulations of the Arctic winter 2009/2010 and 2010/2011 with Envisat/MIPAS and Aura/MLS observations

et al. 2018

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“…Data were also obtained by personal communication from the authors if the numerical data were not given in the publication. In addition to the original data, for a great number of species, evaluated and recommended cross sections published in the NASA-JPL Reports (Sander et al, 2011, and references cited therein) and by the IUPAC Group (Atkinson et al, 2004(Atkinson et al, , 2006(Atkinson et al, , 2007(Atkinson et al, , 2008 are also presented. Data points in the spectral atlas are always the original data from the cited publication unless noted otherwise in the comments.…”

Section: Data Acquisitionmentioning

confidence: 99%

The MPI-Mainz UV/VIS Spectral Atlas of Gaseous Molecules of Atmospheric Interest

Keller-Rudek

Moortgat

Sander

et al. 2013

Earth Syst. Sci. Data

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Abstract. We present the MPI-Mainz UV/VIS Spectral Atlas of Gaseous Molecules, which is a large collection of absorption cross sections and quantum yields in the ultraviolet and visible (UV/VIS) wavelength region for gaseous molecules and radicals primarily of atmospheric interest. The data files contain results of individual measurements, covering research of almost a whole century. To compare and visualize the data sets, multicoloured graphical representations have been created. The MPI-Mainz UV/VIS Spectral Atlas is available on the Internet at http://www.uv-vis-spectral-atlas-mainz.org. It now appears with improved browse and search options, based on new database software. In addition to the Web pages, which are continuously updated,

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“…Interferences are calculated for each month of a 1-year simulation and the maximum value shown. The (Atkinson et al, 2004(Atkinson et al, , 2006(Atkinson et al, , 2007 estimate assumes a BLC conversion efficiency of 100 % NO 2 → NO and thus does not include the extra signal from the photolysis of NO * 2 → NO with converters where conversion is less than unity -in this case a multiplying factor exists. Figure 9 shows that in extreme circumstances NO 2 may be over-reported by many hundreds of percent.…”

Section: Atmospheric Implicationsmentioning

confidence: 99%

“…The species used for this analysis are PAN, MPAN, PPN, IONO 2 , BrONO 2 , N 2 O 5 , CH 3 O 2 NO 2 , and HO 2 NO 2 . Thermal decomposition information are taken from IUPAC evaluated kinetic data (Atkinson et al, 2004(Atkinson et al, , 2006(Atkinson et al, , 2007. Interferences are calculated for each month of a 1-year simulation and the maximum value shown.…”

Section: Atmospheric Implicationsmentioning

confidence: 99%

Interferences in photolytic NO<sub>2</sub> measurements: explanation for an apparent missing oxidant?

et al. 2016

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Abstract. Measurement of NO 2 at low concentrations (tens of ppts) is non-trivial. A variety of techniques exist, with the conversion of NO 2 into NO followed by chemiluminescent detection of NO being prevalent. Historically this conversion has used a catalytic approach (molybdenum); however, this has been plagued with interferences. More recently, photolytic conversion based on UV-LED irradiation of a reaction cell has been used. Although this appears to be robust there have been a range of observations in low-NO x environments which have measured higher NO 2 concentrations than might be expected from steady-state analysis of simultaneously measured NO, O 3 , j NO 2 , etc. A range of explanations exist in the literature, most of which focus on an unknown and unmeasured "compound X" that is able to convert NO to NO 2 selectively. Here we explore in the laboratory the interference on the photolytic NO 2 measurements from the thermal decomposition of peroxyacetyl nitrate (PAN) within the photolysis cell. We find that approximately 5 % of the PAN decomposes within the instrument, providing a potentially significant interference. We parameterize the decomposition in terms of the temperature of the light source, the ambient temperature, and a mixing timescale (∼ 0.4 s for our instrument) and expand the parametric analysis to other atmospheric compounds that decompose readily to NO 2 (HO 2 NO 2 , N 2 O 5 , CH 3 O 2 NO 2 , IONO 2 , BrONO 2 , higher PANs). We apply these parameters to the output of a global atmospheric model (GEOS-Chem) to investigate the global impact of this interference on (1) the NO 2 measurements and (2) the NO 2 : NO ratio, i.e. the Leighton relationship. We find that there are significant interferences in cold regions with low NO x concentrations such as the Antarctic, the remote Southern Hemisphere, and the upper troposphere. Although this interference is likely instrument-specific, the thermal decomposition to NO 2 within the instrument's photolysis cell could give an at least partial explanation for the anomalously high NO 2 that has been reported in remote regions. The interference can be minimized by better instrument characterization, coupled to instrumental designs which reduce the heating within the cell, thus simplifying interpretation of data from remote locations.

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Evaluated kinetic and photochemical data for atmospheric chemistry: Volume III – gas phase reactions of inorganic halogens

Cited by 374 publications

References 46 publications

Comparison of ECHAM5/MESSy Atmospheric Chemistry (EMAC) simulations of the Arctic winter 2009/2010 and 2010/2011 with Envisat/MIPAS and Aura/MLS observations

Comparison of ECHAM5/MESSy Atmospheric Chemistry (EMAC) simulations of the Arctic winter 2009/2010 and 2010/2011 with Envisat/MIPAS and Aura/MLS observations

The MPI-Mainz UV/VIS Spectral Atlas of Gaseous Molecules of Atmospheric Interest

Interferences in photolytic NO<sub>2</sub> measurements: explanation for an apparent missing oxidant?

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Evaluated kinetic and photochemical data for atmospheric chemistry: Volume III – gas phase reactions of inorganic halogens

Cited by 374 publications

References 46 publications

Comparison of ECHAM5/MESSy Atmospheric Chemistry (EMAC) simulations of the Arctic winter 2009/2010 and 2010/2011 with Envisat/MIPAS and Aura/MLS observations

Comparison of ECHAM5/MESSy Atmospheric Chemistry (EMAC) simulations of the Arctic winter 2009/2010 and 2010/2011 with Envisat/MIPAS and Aura/MLS observations

The MPI-Mainz UV/VIS Spectral Atlas of Gaseous Molecules of Atmospheric Interest

Interferences in photolytic NO&lt;sub&gt;2&lt;/sub&gt; measurements: explanation for an apparent missing oxidant?

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Interferences in photolytic NO<sub>2</sub> measurements: explanation for an apparent missing oxidant?