scholarly journals Technical Note: The new comprehensive atmospheric chemistry module MECCA

2004 ◽  
Vol 4 (6) ◽  
pp. 7167-7180
Author(s):  
R. Sander ◽  
R. Kerkweg ◽  
P. Jöckel ◽  
J. Lelieveld
Keyword(s):  
Atmospheric Chemistry ◽  
General Circulation ◽  
Circulation Model ◽  
Technical Note ◽  
Heterogeneous Reactions ◽  
Chemical Mechanism ◽  
Sulfur Chemistry ◽  
Gas Phase Chemistry ◽  
Phase Chemistry ◽  
Atmospheric Reaction

Abstract. In this technical note we present the multi-purpose atmospheric chemistry model MECCA. Owing to its versatility and modular structure, it can be used for tropospheric as well as stratospheric chemistry calculations. Extending the code to other domains (e.g. mesospheric or oceanic chemistry) is easily possible. MECCA contains a comprehensive atmospheric reaction mechanism that currently includes: 1) the basic O3, CH4, HOx, and NOx, chemistry, 2) non-methane hydrocarbon (NMHC) chemistry, 3) halogen (Cl, Br, I) chemistry, and 4) sulfur chemistry. Not only gas-phase chemistry but also aqueous-phase and heterogeneous reactions are considered. Arbitrary subsets of the comprehensive mechanism can be selected according to the research objectives. The program code resulting from the chemical mechanism can easily be used in any kind of model, from a simple box model to a sophisticated global general circulation model.

scholarly journals Technical note: The new comprehensive atmospheric chemistry module MECCA

2005 ◽  
Vol 5 (2) ◽  
pp. 445-450 ◽  
Author(s):  
R. Sander ◽  
A. Kerkweg ◽  
P. Jöckel ◽  
J. Lelieveld
Keyword(s):  
Atmospheric Chemistry ◽  
General Circulation ◽  
Circulation Model ◽  
Technical Note ◽  
Heterogeneous Reactions ◽  
Chemical Mechanism ◽  
Sulfur Chemistry ◽  
Gas Phase Chemistry ◽  
Phase Chemistry ◽  
Atmospheric Reaction

Abstract. In this technical note we present the multi-purpose atmospheric chemistry model MECCA. Owing to its versatility and modular structure, it can be used for tropospheric as well as stratospheric chemistry calculations. Extending the code to other domains (e.g. mesospheric or oceanic chemistry) is easily possible. MECCA contains a comprehensive atmospheric reaction mechanism that currently includes: 1) the basic O3, CH4, HOx, and NOx chemistry, 2) non-methane hydrocarbon (NMHC) chemistry, 3) halogen (Cl, Br, I) chemistry, and 4) sulfur chemistry. Not only gas-phase chemistry but also aqueous-phase and heterogeneous reactions are considered. Arbitrary subsets of the comprehensive mechanism can be selected according to the research objectives. The program code resulting from the chemical mechanism can easily be used in any model, from a simple box model to a comprehensive global general circulation model.

Impacts of monocyclic aromatics on regional and global tropospheric gas-phase chemistry

2020 ◽  
Author(s):  
Rolf Sander ◽  
David Cabrera-Perez ◽  
Sara Bacer ◽  
Sergey Gromov ◽  
Jos Lelieveld ◽  
...  
Keyword(s):  
East Asia ◽  
Gas Phase ◽  
Aromatic Compounds ◽  
General Circulation ◽  
Regional Scale ◽  
Circulation Model ◽  
Tropospheric Chemistry ◽  
Chemical Mechanism ◽  
Gas Phase Chemistry ◽  
Phase Chemistry

<p>Aromatic compounds in the troposphere are reactive towards ozone<br>(O<sub>3</sub>), hydroxyl (OH) and other radicals. Here we present an<br>assessment of their impacts on the gas-phase chemistry, using the<br>general circulation model EMAC (ECHAM5/MESSy Atmospheric Chemistry). The<br>monocyclic aromatics considered in this study comprise benzene, toluene,<br>xylenes, phenol, styrene, ethylbenzene, trimethylbenzenes, benzaldehyde<br>and lumped higher aromatics bearing more than 9 C atoms. On a global<br>scale, the estimated net changes are minor when aromatic compounds are<br>included in the chemical mechanism of our model. For instance, the<br>tropospheric burden of CO increases by about 6 %, and those of OH,<br>O<sub>3</sub>, and NO<sub>x</sub> (NO + NO<sub>2</sub>) decrease between<br>2 % and 14 %. The global mean changes are small partially because of<br>compensating effects between high- and low-NO<sub>x</sub> regions. The<br>largest change is predicted for glyoxal, which increases globally by 36<br>%. Significant regional changes are identified for several species. For<br>instance, glyoxal increases by 130 % in Europe and 260 % in East Asia,<br>respectively. Large increases in HCHO are also predicted in these<br>regions. In general, the influence of aromatics is particularly evident<br>in areas with high concentrations of NO<sub>x</sub>, with increases up<br>to 12 % in O<sub>3</sub> and 17 % in OH. Although the global impact of<br>aromatics is limited, our results indicate that aromatics can strongly<br>influence tropospheric chemistry on a regional scale, most significantly<br>in East Asia.</p>

scholarly journals A fast stratospheric chemistry solver: the E4CHEM submodel for the atmospheric chemistry global circulation model EMAC

2010 ◽  
Vol 3 (1) ◽  
pp. 321-328 ◽  
Author(s):  
A. J. G. Baumgaertner ◽  
P. Jöckel ◽  
B. Steil ◽  
H. Tost ◽  
R. Sander
Keyword(s):  
Atmospheric Chemistry ◽  
General Circulation ◽  
Circulation Model ◽  
Reaction Rates ◽  
Heterogeneous Reactions ◽  
Tropospheric Chemistry ◽  
Box Model ◽  
Chemical Mechanism ◽  
Global Circulation Model ◽  
Stratospheric Chemistry

Abstract. The atmospheric chemistry general circulation model ECHAM5/MESSy (EMAC) and the atmospheric chemistry box model CAABA are extended by a computationally very efficient submodel for atmospheric chemistry, E4CHEM. It focuses on stratospheric chemistry but also includes background tropospheric chemistry. It is based on the chemistry of MAECHAM4-CHEM and is intended to serve as a simple and fast alternative to the flexible but also computationally more demanding submodel MECCA. In a model setup with E4CHEM, EMAC is now also suitable for simulations of longer time scales. The reaction mechanism contains basic O3, CH4, CO, HOx, NOx, and ClOx gas phase chemistry. In addition, E4CHEM includes optional fast routines for heterogeneous reactions on sulphate aerosols and polar stratospheric clouds (substituting the existing submodels PSC and HETCHEM), and scavenging (substituting the existing submodel SCAV). We describe the implementation of E4CHEM into the MESSy structure of CAABA and EMAC. For some species the steady state in the box model differs by up to 100% when compared to results from CAABA/MECCA due to different reaction rates. After an update of the reaction rates in E4CHEM the mixing ratios in both boxmodel and 3-D model simulations are in satisfactory agreement with the results from a simulation where MECCA with a similar chemistry scheme was employed. Finally, a comparison against a simulation with a more complex and already evaluated chemical mechanism is presented in order to discuss shortcomings associated with the simplification of the chemical mechanism.

scholarly journals A fast stratospheric chemistry solver: the E4CHEM submodel for the atmospheric chemistry global circulation model EMAC

2010 ◽  
Vol 3 (1) ◽  
pp. 181-200
Author(s):  
A. J. G. Baumgaertner ◽  
P. Jöckel ◽  
B. Steil ◽  
H. Tost ◽  
R. Sander
Keyword(s):  
Atmospheric Chemistry ◽  
General Circulation ◽  
Circulation Model ◽  
Reaction Rates ◽  
Heterogeneous Reactions ◽  
Tropospheric Chemistry ◽  
Box Model ◽  
Chemical Mechanism ◽  
Global Circulation Model ◽  
Stratospheric Chemistry

Abstract. The atmospheric chemistry general circulation model ECHAM5/MESSy (EMAC) and the atmospheric chemistry box model CAABA are extended by a computationally very efficient submodel for atmospheric chemistry, E4CHEM. It focuses on stratospheric chemistry but also includes background tropospheric chemistry. It is based on the chemistry of MAECHAM4-CHEM and is intended to serve as a simple and fast alternative to the flexible but also computationally more demanding submodel MECCA. In a model setup with E4CHEM, EMAC is now also suitable for simulations of longer time scales. The reaction mechanism contains basic O3, CH4, CO, HOx, NOx and ClOx gas phase chemistry. In addition, E4CHEM includes optional fast routines for heterogeneous reactions on sulphate aerosols and polar stratospheric clouds (substituting the existing submodels PSC and HETCHEM), and scavenging (substituting the existing submodel SCAV). We describe the implementation of E4CHEM into the MESSy structure of CAABA and EMAC. For some species the steady state in the box model differs by up to 100% when compared to results from CAABA/MECCA due to different reaction rates. After an update of the reaction rates in E4CHEM the mixing ratios in both boxmodel and 3-D model simulations are in satisfactory agreement with the results from a simulation where MECCA with a similar chemistry scheme was employed. Finally, a comparison against a simulation with a more complex and already evaluated chemical mechanism is presented in order to discuss shortcomings associated with the simplification of the chemical mechanism.

scholarly journals Global cloud and precipitation chemistry and wet deposition: tropospheric model simulations with ECHAM5/MESSy1

2007 ◽  
Vol 7 (10) ◽  
pp. 2733-2757 ◽  
Author(s):  
H. Tost ◽  
P. Jöckel ◽  
A. Kerkweg ◽  
A. Pozzer ◽  
R. Sander ◽  
...  
Keyword(s):  
Atmospheric Chemistry ◽  
Wet Deposition ◽  
General Circulation ◽  
Regional Scale ◽  
Circulation Model ◽  
Precipitation Chemistry ◽  
Global Scale ◽  
Box Models ◽  
Trace Constituents ◽  
Phase Chemistry

Abstract. The representation of cloud and precipitation chemistry and subsequent wet deposition of trace constituents in global atmospheric chemistry models is associated with large uncertainties. To improve the simulated trace gas distributions we apply the new submodel SCAV, which includes detailed cloud and precipitation chemistry and present results of the atmospheric chemistry general circulation model ECHAM5/MESSy1. A good agreement with observed wet deposition fluxes for species causing acid rain is obtained. The new scheme enables prognostic calculations of the pH of clouds and precipitation, and these results are also in accordance with observations. We address the influence of detailed cloud and precipitation chemistry on trace constituents based on sensitivity simulations. The results confirm previous results from regional scale and box models, and we extend the analysis to the role of aqueous phase chemistry on the global scale. Some species are directly affected through multiphase removal processes, and many also indirectly through changes in oxidant concentrations, which in turn have an impact on the species lifetime. While the overall effect on tropospheric ozone is relatively small (<10%), regional effects on O3 can reach ≈20%, and several important compounds (e.g., H2O2, HCHO) are substantially depleted by clouds and precipitation.

scholarly journals ASIS v1.0: an adaptive solver for the simulation of atmospheric chemistry

2017 ◽  
Vol 10 (4) ◽  
pp. 1467-1485 ◽  
Author(s):  
Daniel Cariolle ◽  
Philippe Moinat ◽  
Hubert Teyssèdre ◽  
Luc Giraud ◽  
Béatrice Josse ◽  
...  
Keyword(s):  
Atmospheric Chemistry ◽  
General Circulation ◽  
Transport Model ◽  
Circulation Model ◽  
Implicit Scheme ◽  
Chemical Transport Model ◽  
Time Stepping ◽  
Implicit Solvers ◽  
One Step ◽  
Phase Chemistry

Abstract. This article reports on the development and tests of the adaptive semi-implicit scheme (ASIS) solver for the simulation of atmospheric chemistry. To solve the ordinary differential equation systems associated with the time evolution of the species concentrations, ASIS adopts a one-step linearized implicit scheme with specific treatments of the Jacobian of the chemical fluxes. It conserves mass and has a time-stepping module to control the accuracy of the numerical solution. In idealized box-model simulations, ASIS gives results similar to the higher-order implicit schemes derived from the Rosenbrock's and Gear's methods and requires less computation and run time at the moderate precision required for atmospheric applications. When implemented in the MOCAGE chemical transport model and the Laboratoire de Météorologie Dynamique Mars general circulation model, the ASIS solver performs well and reveals weaknesses and limitations of the original semi-implicit solvers used by these two models. ASIS can be easily adapted to various chemical schemes and further developments are foreseen to increase its computational efficiency, and to include the computation of the concentrations of the species in aqueous-phase in addition to gas-phase chemistry.

scholarly journals Global cloud and precipitation chemistry and wet deposition: tropospheric model simulations with ECHAM5/MESSy1

2007 ◽  
Vol 7 (1) ◽  
pp. 785-848 ◽  
Author(s):  
H. Tost ◽  
P. Jöckel ◽  
A. Kerkweg ◽  
A. Pozzer ◽  
R. Sander ◽  
...  
Keyword(s):  
Atmospheric Chemistry ◽  
Wet Deposition ◽  
General Circulation ◽  
Regional Scale ◽  
Circulation Model ◽  
Precipitation Chemistry ◽  
Global Scale ◽  
Box Models ◽  
Trace Constituents ◽  
Phase Chemistry

Abstract. The representation of cloud and precipitation chemistry and subsequent wet deposition of trace constituents in global atmospheric chemistry models is associated with large uncertainties. To improve the simulated trace gas distributions we apply the new submodel SCAV, which includes detailed cloud and precipitation chemistry and present results of the atmospheric chemistry general circulation model ECHAM5/MESSy1. A good agreement with observed wet deposition fluxes for species causing acid rain is obtained. The new scheme enables prognostic calculations of the pH of clouds and precipitation, and these results are also in accordance with observations. We address the influence of detailed cloud and precipitation chemistry on trace constituents based on sensitivity simulations. The results confirm previous results from regional scale and box models, and we extend the analysis to the role of aqueous phase chemistry on the global scale. Some species are directly affected through multiphase removal processes, and many also indirectly through changes in oxidant concentrations, which in turn have an impact on the species lifetime. While the overall effect on tropospheric ozone is relatively small (<10%), regional effects on O3 can reach ~20%, and several important compounds (e.g., H2O2, HCHO) are substantially depleted by clouds and precipitation.

scholarly journals Application of random forest regression to the calculation of gas-phase chemistry within the GEOS-Chem chemistry model v10

2019 ◽  
Vol 12 (3) ◽  
pp. 1209-1225 ◽  
Author(s):  
Christoph A. Keller ◽  
Mat J. Evans
Keyword(s):  
Machine Learning ◽  
Random Forest ◽  
Gas Phase ◽  
Atmospheric Chemistry ◽  
Random Forest Regression ◽  
Data Set ◽  
Gas Phase Chemistry ◽  
Chemical Conditions ◽  
Phase Chemistry ◽  
The Impact

Abstract. Atmospheric chemistry models are a central tool to study the impact of chemical constituents on the environment, vegetation and human health. These models are numerically intense, and previous attempts to reduce the numerical cost of chemistry solvers have not delivered transformative change. We show here the potential of a machine learning (in this case random forest regression) replacement for the gas-phase chemistry in atmospheric chemistry transport models. Our training data consist of 1 month (July 2013) of output of chemical conditions together with the model physical state, produced from the GEOS-Chem chemistry model v10. From this data set we train random forest regression models to predict the concentration of each transported species after the integrator, based on the physical and chemical conditions before the integrator. The choice of prediction type has a strong impact on the skill of the regression model. We find best results from predicting the change in concentration for long-lived species and the absolute concentration for short-lived species. We also find improvements from a simple implementation of chemical families (NOx = NO + NO2). We then implement the trained random forest predictors back into GEOS-Chem to replace the numerical integrator. The machine-learning-driven GEOS-Chem model compares well to the standard simulation. For ozone (O3), errors from using the random forests (compared to the reference simulation) grow slowly and after 5 days the normalized mean bias (NMB), root mean square error (RMSE) and R2 are 4.2 %, 35 % and 0.9, respectively; after 30 days the errors increase to 13 %, 67 % and 0.75, respectively. The biases become largest in remote areas such as the tropical Pacific where errors in the chemistry can accumulate with little balancing influence from emissions or deposition. Over polluted regions the model error is less than 10 % and has significant fidelity in following the time series of the full model. Modelled NOx shows similar features, with the most significant errors occurring in remote locations far from recent emissions. For other species such as inorganic bromine species and short-lived nitrogen species, errors become large, with NMB, RMSE and R2 reaching >2100 % >400 % and <0.1, respectively. This proof-of-concept implementation takes 1.8 times more time than the direct integration of the differential equations, but optimization and software engineering should allow substantial increases in speed. We discuss potential improvements in the implementation, some of its advantages from both a software and hardware perspective, its limitations, and its applicability to operational air quality activities.

scholarly journals A new radiation infrastructure for the Modular Earth Submodel System (MESSy, based on version 2.51)

2016 ◽  
Author(s):  
Simone Dietmüller ◽  
Patrick Jöckel ◽  
Holger Tost ◽  
Markus Kunze ◽  
Cathrin Gellhorn ◽  
...  
Keyword(s):  
Optical Properties ◽  
Atmospheric Chemistry ◽  
Radiative Forcing ◽  
General Circulation ◽  
Circulation Model ◽  
Shortwave Radiation ◽  
Aerosol Optical Properties ◽  
On Line ◽  
User Friendly ◽  
Radiation Scheme

Abstract. The Modular Earth Submodel System (MESSy) provides an interface to couple submodels to a basemodel via a highly flexible data management facility (Jöckel et al., 2010). In the present paper we present the four new radiation related submodels RAD, AEROPT, CLOUDOPT and ORBIT. The submodel RAD (with shortwave radiation scheme RAD_FUBRAD) simulates the radiative transfer, the submodel AEROPT calculates the aerosol optical properties, the submodel CLOUDOPT calculates the cloud optical properties, and the submodel ORBIT is responsible for Earth orbit calculations. These submodels are coupled via the standard MESSy infrastructure and are largely based on the original radiation scheme of the general circulation model ECHAM5, however, expanded with additional features. These features comprise, among others, user-friendly and flexibly controllable (by namelists) on-line radiative forcing calculations by multiple diagnostic calls of the radiation routines. With this, it is now possible to calculate radiative forcing (instantaneous as well as stratosphere adjusted) of various greenhouse gases simultaneously in only one simulation, as well as the radiative forcing of cloud perturbations. Examples of on-line radiative forcing calculations in the ECHAM/MESSy Atmospheric Chemistry (EMAC) model are presented.

scholarly journals Simulating organic species with the global atmospheric chemistry general circulation model ECHAM5/MESSy1: a comparison of model results with observations

2007 ◽  
Vol 7 (1) ◽  
pp. 127-202 ◽  
Author(s):  
A. Pozzer ◽  
P. Jöckel ◽  
H. Tost ◽  
R. Sander ◽  
L. Ganzeveld ◽  
...  
Keyword(s):  
General Circulation Model ◽  
Atmospheric Chemistry ◽  
General Circulation ◽  
Circulation Model ◽  
Oxygenated Compounds ◽  
Reference Simulation ◽  
Sensitivity Studies ◽  
Systematic Biases ◽  
Using Data ◽  
Prior Analysis

Abstract. The atmospheric-chemistry general circulation model ECHAM5/MESSy1 is evaluated with observations of different organic ozone precursors. This study continues a prior analysis which focused primarily on the representation of atmospheric dynamics and ozone. We use the results of the same reference simulation and apply a statistical analysis using data from numerous field campaigns. The results serve as a basis for future improvements of the model system. ECHAM5/MESSy1 generally reproduces the spatial distribution and the seasonal cycle of carbon monoxide (CO) very well. However, for the background in the northern hemisphere we obtain a negative bias (mainly due to an underestimation of emissions from fossil fuel combustion), and in the high latitude southern hemisphere a yet unexplained positive bias. The model results agree well with observations of alkanes, whereas severe problems in the simulation of alkenes are present. For oxygenated compounds the results are ambiguous: The model results are in good agreement with observations of formaldehyde, but systematic biases are present for methanol and acetone. The discrepancies between the model results and the observations are explained (partly) by means of sensitivity studies.

Sign in / Sign up

Export Citation Format

Share Document