First-order sensitivity and uncertainty analysis for a regional-scale gas-phase chemical mechanism

1995 ◽  
Vol 100 (D11) ◽  
pp. 23153 ◽  
Author(s):  
Dongfen Gao ◽  
William R. Stockwell ◽  
Jana B. Milford
Keyword(s):  
Uncertainty Analysis ◽  
Gas Phase ◽  
Regional Scale ◽  
Chemical Mechanism ◽  
First Order ◽  
Sensitivity And Uncertainty Analysis ◽  
Phase Chemical

Global uncertainty analysis of a regional-scale gas-phase chemical mechanism

1996 ◽  
Vol 101 (D4) ◽  
pp. 9107-9119 ◽  
Author(s):  
Dongfen Gao ◽  
William R. Stockwell ◽  
Jana B. Milford
Keyword(s):  
Uncertainty Analysis ◽  
Gas Phase ◽  
Regional Scale ◽  
Chemical Mechanism ◽  
Global Uncertainty ◽  
Phase Chemical

scholarly journals Gaseous chemistry and aerosol mechanism developments for version 3.5.1 of the online regional model, WRF-Chem

2014 ◽  
Vol 7 (6) ◽  
pp. 2557-2579 ◽  
Author(s):  
S. Archer-Nicholls ◽  
D. Lowe ◽  
S. Utembe ◽  
J. Allan ◽  
R. A. Zaveri ◽  
...  
Keyword(s):  
Gas Phase ◽  
Chemical Mechanism ◽  
Reduced Form ◽  
Sea Spray ◽  
Wind Fields ◽  
Aerosol Composition ◽  
Aerosol Emission ◽  
Sea Spray Aerosol ◽  
The Impact ◽  
Phase Chemical

Abstract. We have made a number of developments to the Weather, Research and Forecasting model coupled with Chemistry (WRF-Chem), with the aim of improving model prediction of trace atmospheric gas-phase chemical and aerosol composition, and of interactions between air quality and weather. A reduced form of the Common Reactive Intermediates gas-phase chemical mechanism (CRIv2-R5) has been added, using the Kinetic Pre-Processor (KPP) interface, to enable more explicit simulation of VOC degradation. N2O5 heterogeneous chemistry has been added to the existing sectional MOSAIC aerosol module, and coupled to both the CRIv2-R5 and existing CBM-Z gas-phase schemes. Modifications have also been made to the sea-spray aerosol emission representation, allowing the inclusion of primary organic material in sea-spray aerosol. We have worked on the European domain, with a particular focus on making the model suitable for the study of nighttime chemistry and oxidation by the nitrate radical in the UK atmosphere. Driven by appropriate emissions, wind fields and chemical boundary conditions, implementation of the different developments are illustrated, using a modified version of WRF-Chem 3.4.1, in order to demonstrate the impact that these changes have in the Northwest European domain. These developments are publicly available in WRF-Chem from version 3.5.1 onwards.

Gas-phase chemical mechanism compression strategies: Treatment of reactants

1996 ◽  
Vol 30 (6) ◽  
pp. 831-842 ◽  
Author(s):  
P.A. Makar ◽  
W.R. Stockwell ◽  
S.M. Li
Keyword(s):  
Gas Phase ◽  
Chemical Mechanism ◽  
Phase Chemical

Improvements of the RADM1 gas‐phase chemical mechanism

2000 ◽  
Vol 35 (10) ◽  
pp. 1931-1939 ◽  
Author(s):  
Jianzhong Ma ◽  
Weiliang Li ◽  
Xiuji Zhou
Keyword(s):  
Gas Phase ◽  
Chemical Mechanism ◽  
Phase Chemical

Enhancement of Stochastic Sampling Capability in RMC Code

2018 ◽  
Author(s):  
Guanlin Shi ◽  
Yishu Qiu ◽  
Kan Wang
Keyword(s):  
Uncertainty Analysis ◽  
Sampling Method ◽  
Nuclear Data ◽  
Data Uncertainty ◽  
Monte Carlo Code ◽  
Tabular Data ◽  
Stochastic Sampling ◽  
First Order ◽  
Fission Spectrum ◽  
Sensitivity And Uncertainty Analysis

As people pay more attention to nuclear safety analysis, sensitivity and uncertainty analysis has become a research hotspot. In our previous research, we had developed an integrated, built-in stochastic sampling module in the Reactor Monte Carlo code RMC [1]. Using this module, we can perform nuclear data uncertainty analysis. But at that time the uncertainty of fission spectrum was not considered. So, in this work, the capability of computing the uncertainty of keff induced by the uncertainty of fission spectrum, including tabular data form and formula form, is implemented in RMC code based on the stochastic sampling method. The algorithms and capability of computing keff uncertainty induced by uncertainty of fission spectrum in RMC are verified by comparison with the results calculated by the first order uncertainty quantification method [2].

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 Comparison of tropospheric gas-phase chemistry schemes for use within global models

2009 ◽  
Vol 9 (5) ◽  
pp. 1831-1845 ◽  
Author(s):  
K. M. Emmerson ◽  
M. J. Evans
Keyword(s):  
Gas Phase ◽  
Transport Model ◽  
Regional Scale ◽  
Tropospheric Chemistry ◽  
Chemical Mechanism ◽  
Model Framework ◽  
Transport Models ◽  
Global Models ◽  
Calculated Concentration ◽  
The Impact

Abstract. Methane and ozone are two important climate gases with significant tropospheric chemistry. Within chemistry-climate and transport models this chemistry is simplified for computational expediency. We compare the state of the art Master Chemical Mechanism (MCM) with six tropospheric chemistry schemes (CRI-reduced, GEOS-CHEM and a GEOS-CHEM adduct, MOZART-2, TOMCAT and CBM-IV) that could be used within composition transport models. We test the schemes within a box model framework under conditions derived from a composition transport model and from field observations from a regional scale pollution event. We find that CRI-reduced provides much skill in simulating the full chemistry, yet with greatly reduced complexity. We find significant variations between the other chemical schemes, and reach the following conclusions. 1) The inclusion of a gas phase N2O5+H2O reaction in one scheme and not others is a large source of uncertainty in the inorganic chemistry. 2) There are significant variations in the calculated concentration of PAN between the schemes, which will affect the long range transport of reactive nitrogen in global models. 3) The representation of isoprene chemistry differs hugely between the schemes, leading to significant uncertainties on the impact of isoprene on composition. 4) Differences are found in NO3 concentrations in the nighttime chemistry. Resolving these four issues through further investigative laboratory studies will reduce the uncertainties within the chemical schemes of global tropospheric models.

scholarly journals Sensitivity and uncertainty analysis of two human atrial cardiac cell models using Gaussian process emulators

2019 ◽  
Author(s):  
Sam Coveney ◽  
Richard H. Clayton
Keyword(s):  
Cell Membrane ◽  
Action Potential ◽  
Uncertainty Analysis ◽  
Gaussian Process ◽  
Model Parameters ◽  
Cardiac Cell ◽  
Cell Models ◽  
First Order ◽  
Sensitivity Indices ◽  
Sensitivity And Uncertainty Analysis

AbstractCardiac cell models reconstruct the action potential and calcium dynamics of cardiac myocytes, and are becoming widely used research tools. These models are highly detailed, with many parameters in the equations that describe current flow through ion channels, pumps, and exchangers in the cell membrane, and so it is difficult to link changes in model inputs to model behaviours. The aim of the present study was to undertake sensitivity and uncertainty analysis of two models of the human atrial action potential. We used Gaussian processes to emulate the way that 11 features of the action potential and calcium transient produced by each model depended on a set of. The emulators were trained by maximising likelihood conditional on a set of design data, obtained from 300 model evaluations. For each model evaluation, the set of inputs was obtained from uniform distributions centred on the default values for each parameter, using latin-hypercube sampling. First order and total effect sensitivity indices were calculated for each combination of input and output. First order indices were well correlated with the square root of sensitivity indices obtained by partial least squares regression of the design data. The sensitivity indices highlighted a difference in the balance of inward and outward currents during the plateau phase of the action potential in each model, with the consequence that changes to one parameter can have opposite effects in the two models. Overall the interactions among inputs were not as important as the first order effects, indicating that model parameters tend to have independent effects on the model outputs. This study has shown that Gaussian process emulators are an effective tool for sensitivity and uncertainty analysis of cardiac cell models.Author summaryThe time course of the cardiac action potential is determined by the balance of inward and outward currents across the cell membrane, and these in turn depend on dynamic behaviour of ion channels, pumps and exchangers in the cell membrane. Cardiac cell models reconstruct the action potential by representing transmembrane current as a set of stiff and nonlinear ordinary differential equations. These models capture biophysical detail, but are complex and have large numbers of parameters, so cause and effect relationships are difficult to identify. In recent years there has been an increasing interest in uncertainty and variability in computational models, and a number of tools have been developed. In this study we have used one of these tools, Gaussian process emulators, to compare and contrast two models of the human atrial action potential. We obtained sensitivity indices based on the proportion of variance in a model output that is accounted for by variance in each of the model parameters. These sensitivity indices highlighted the model parameters that had the most influence on the model outputs, and provided a means to make a quantitative comparison between the models.

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