Simplification of Carbon Bond Mechanism IV (CBM-IV) under Different Initial Conditions by Using Concentration Sensitivity Analysis

Cao, Le; Li, Simeng; Yi, Ziwei; Gao, Miaomiao

doi:10.3390/molecules24132463

Cited by 5 publications

(8 citation statements)

References 27 publications

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“…because reaction rates of chemical species vary greatly that leads to a time-step much smaller than meteorological parameters, therefore the computation speed of the entire system is largely effected. The simulation of the chemical reactions can take as much as 90% of the total computational time in the calculation of an online-coupled simulation (Cao et al, 2019). and '(full)' for Case A ( Table 2) shows that the transport of additional scalar variables is even more expensive compared to the computation of the chemical transformation.…”

Section: Computational Efficiencymentioning

confidence: 99%

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Development of an atmospheric chemistry model coupled to the PALM model system 6.0: Implementation and first applications

Khan¹,

Banzhaf²,

Chan³

et al. 2020

Preprint

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Abstract. In this article we describe the implementation of an online-coupled gas-phase chemistry model in the turbulence resolving PALM model system 6.0. The new chemistry model is part of the PALM-4U components (read: PALM for you; PALM for urban applications) which are designed for application of PALM model in the urban environment (Maronga et al., 2020). The latest version of the Kinetic PreProcessor (KPP, 2.2.3), has been utilised for the numerical integration of gas-phase chemical reactions. A number of tropospheric gas-phase chemistry mechanisms of different complexity have been implemented ranging from the photostationary state to more complex mechanisms such as CBM4, which includes major pollutants namely O3, NO, NO2, CO, a simplified VOC chemistry and a small number of products. Further mechanisms can also be easily added by the user. In this work, we provide a detailed description of the chemistry model, its structure along with its various features, input requirements, its application and limitations. A case study is presented to demonstrate the application of the new chemistry model in the urban environment. The computation domain of the case study is comprised of part of Berlin, Germany, covering an area of 6.71 × 6.71 km with a horizontal resolution of 10 m. We used "PARAMETERIZED" emission mode of the chemistry model that only considers emissions from traffic sources. Three chemical mechanisms of varying complexity and one no-reaction (passive) case have been applied and results are compared with observations from two permanent air quality stations in Berlin that fall within the computation domain. The results show importance of online photochemistry and dispersion of air pollutants in the urban boundary layer. The simulated NOx and O3 species show reasonable agreement with observations. The agreement is better during midday and poorest during the evening transition hours and at night. CBM4 and SMOG mechanisms show better agreement with observations than the steady state PHSTAT mechanism.

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Section: Computational Efficiencymentioning

confidence: 99%

“…Reactions R1 -R3 between NO, NO 2 and O 3 do not result in a net gain of O 3 . However, OH radical chain reaction of VOCs result in the formation of excess NO 2 (R4 and R5) and thus O( 3 P) (R2), that leads to a net O 3 gain (Cao et al, 2019):…”

mentioning

confidence: 99%

Development of an atmospheric chemistry model coupled to the PALM model system 6.0: Implementation and first applications

Khan¹,

Banzhaf²,

Chan³

et al. 2020

Preprint

View full text Add to dashboard Cite

show abstract

“…MITRAS (the microscale obstacle-resolving transport and stream model; Salim et al, 2018) and ASMUS (a numerical model for simulations of wind and pollutant dispersion around individual buildings; Gross, 1997); however, due to their inherent weakness of parameterizing flow, RANS models are less accurate (Xie and Castro, 2006;Blocken, 2018;Maronga et al, 2019). Dispersion of gaseous species is essentially unsteady and cannot be predicted by a steady-state approach; therefore, we need turbulence-resolving simulations to explicitly resolve unsteadiness and intermittency in the turbulent flow (Chang and Meroney, 2003).…”

Section: Introductionmentioning

confidence: 99%

“…A large number of turbulence-resolving LES models are being used to investigate urban processes at scales from the boundary layer to street canyons, e.g. Henn and Sykes (1992), , , Chang and Meroney (2003), Baker et al (2004), Chung and Liu (2012), Nakayama et al (2014). Many large-eddy simulation studies that include transport of reactive scalars have been conducted.…”

Section: Introductionmentioning

confidence: 99%

Development of an atmospheric chemistry model coupled to the PALM model system 6.0: implementation and first applications

et al. 2021

View full text Add to dashboard Cite

Abstract. In this article we describe the implementation of an online-coupled gas-phase chemistry model in the turbulence-resolving PALM model system 6.0 (formerly an abbreviation for Parallelized Large-eddy Simulation Model and now an independent name). The new chemistry model is implemented in the PALM model as part of the PALM-4U (PALM for urban applications) components, which are designed for application of the PALM model in the urban environment (Maronga et al., 2020). The latest version of the Kinetic PreProcessor (KPP, 2.2.3) has been utilized for the numerical integration of gas-phase chemical reactions. A number of tropospheric gas-phase chemistry mechanisms of different complexity have been implemented ranging from the photostationary state (PHSTAT) to mechanisms with a strongly simplified volatile organic compound (VOC) chemistry (e.g. the SMOG mechanism from KPP) and the Carbon Bond Mechanism 4 (CBM4; Gery et al., 1989), which includes a more comprehensive, but still simplified VOC chemistry. Further mechanisms can also be easily added by the user. In this work, we provide a detailed description of the chemistry model, its structure and input requirements along with its various features and limitations. A case study is presented to demonstrate the application of the new chemistry model in the urban environment. The computation domain of the case study comprises part of Berlin, Germany. Emissions are considered using street-type-dependent emission factors from traffic sources. Three chemical mechanisms of varying complexity and one no-reaction (passive) case have been applied, and results are compared with observations from two permanent air quality stations in Berlin that fall within the computation domain. Even though the feedback of the model's aerosol concentrations on meteorology is not yet considered in the current version of the model, the results show the importance of online photochemistry and dispersion of air pollutants in the urban boundary layer for high spatial and temporal resolutions. The simulated NOx and O3 species show reasonable agreement with observations. The agreement is better during midday and poorest during the evening transition hours and at night. The CBM4 and SMOG mechanisms show better agreement with observations than the steady-state PHSTAT mechanism.

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“…Moreover, the tropospheric ozone is a pollutant, which can cause eye irritation and respiratory diseases [6][7][8]. The major sources of the tropospheric ozone are automobile emissions, power plants using fossil fuel and other human activities [9,10]. The mixing ratio of ozone in the troposphere has doubled since the early 20th century because of the increasing man-made emissions of nitrogen oxides and volatile organic compounds (VOCs) [11].…”

Section: Introductionmentioning

confidence: 99%

Influence of the Background Nitrogen Oxides on the Tropospheric Ozone Depletion Events in the Arctic during Springtime

Zhou

Cao

2020

Atmosphere

Self Cite

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Ozone depletion events (ODEs) in the springtime of the Arctic have been frequently observed since the early 1980s, and the correlation between the ozone mixing ratio during the ODEs and the nitrogen oxides (NOx) concentration is still unclear. In the present study, the role of the background level of NOx in ODEs was investigated by using a box model implementing a chemical reaction mechanism containing 49 chemical species and 141 related reactions. A concentration sensitivity analysis was also applied to discover the dependence of the ozone mixing ratio during the ODEs on each constituent of the initial air composition. The simulation results showed that a critical value of the NOx background level exists, with which the ozone depletion rate is independent of the initial concentration of NOx, and the critical value was found to be approximately 55 ppt (ppt = part per trillion, 10−12 mol/mol) in the present study. The concentration sensitivity analysis also showed that the existence of NOx has a two-sided impact on the depletion of ozone, depending on the initial amount of NOx. With a low background level of NOx (less than 55 ppt), the increase of the initial NOx can advance the ozone depletion. On the contrary, with a high initial NOx level (more than 55 ppt), NOx would delay the consumption of ozone during the ODEs.

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Simplification of Carbon Bond Mechanism IV (CBM-IV) under Different Initial Conditions by Using Concentration Sensitivity Analysis

Cited by 5 publications

References 27 publications

Development of an atmospheric chemistry model coupled to the PALM model system 6.0: Implementation and first applications

Development of an atmospheric chemistry model coupled to the PALM model system 6.0: Implementation and first applications

Development of an atmospheric chemistry model coupled to the PALM model system 6.0: implementation and first applications

Influence of the Background Nitrogen Oxides on the Tropospheric Ozone Depletion Events in the Arctic during Springtime

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