Sensitivity analysis of the dependence of the Carbon Bond Mechanism IV (CBM-IV) on the initial air composition under an urban condition

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

doi:10.1016/j.atmosenv.2019.116860

Cited by 5 publications

(5 citation statements)

References 30 publications

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“…The reason we chose KPP for validation is that many commonly used reaction mechanisms such as CBM-IV and SAPRC-99 [10,11] are originally included in KPP. In our study, we found the deviation between the results of these two different models (KINAL and KPP) with same configurations lower than 1% (see the supplementary material of this manuscript and also the reference [32]), which ensures the correctness of the KINAL computations and enables us for a further concentration sensitivity analysis.…”

Section: Mathematical Models and Methodssupporting

confidence: 63%

“…Figure 1 shows the time behavior of major components, O 3 , NO and NO 2 , under this typical urban condition. These mixing-ratio results over time have been discussed in detail in [32]. Thus, in this paper we only describe them briefly.…”

Section: Resultsmentioning

confidence: 88%

“…Mixing-ratio profiles as a function of time for O 3 , NO and NO 2 within ( a ) 5 days and ( b ) 36 h under the typical urban initial condition [32]. …”

Section: Figurementioning

confidence: 99%

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

Cao

et al. 2019

Molecules

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Carbon Bond Mechanism IV (CBM-IV) is a widely used reaction mechanism in which VOCs are grouped according to the molecular structure. In the present study, we applied a sensitivity analysis on the CBM-IV mechanism to clarify the importance of each reaction under two different initial conditions (urban and low-NO scenarios). The reactions that exert minor influence on the reaction system are then screened out from the mechanism, so that a reduced version of the CBM-IV mechanism under specific initial conditions can be obtained. We found that in a typical urban condition, 11 reactions can be removed from the original CBM-IV mechanism, and the deviation is less than 5% between the results using the original CBM-IV mechanism and the reduced mechanism. Moreover, in a low-NO initial condition, two more reactions, both of which are nitrogen-associated reactions, can be screened out from the reaction mechanism, while the accuracy of the simulation is still maintained. It is estimated that the reduction of the CBM-IV mechanism can save 11–14% of the computing time in the calculation of the chemistry in a box model simulation.

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Section: Mathematical Models and Methodssupporting

confidence: 63%

Section: Resultsmentioning

confidence: 88%

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

Cao

et al. 2019

Molecules

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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

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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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“…KINAL is a box model provided for the analysis of complex reaction systems. Stiff kinetic differential equations can be solved in KINAL, and it was proved that KINAL performs robustly and efficiently (Turányi, 1990a,b;Cao et al, 2014Cao et al, , 2016Cao et al, , 2019. A scenario with a typical urban background air composition (see Tab.…”

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confidence: 99%

Study of Different Carbon Bond 6 (CB6) Mechanisms by Using a Concentration Sensitivity Analysis

Cao¹,

Li²,

Sun³

2021

Preprint

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Abstract. Since the year 2010, different versions of the Carbon Bond 6 (CB6) mechanism have been developed, to accurately estimate the contribution to the air pollution by the chemistry. However, the discrepancies in simulation results brought about by the modifications between different versions of the CB6 mechanism are still not fully understood. Therefore, in the present study, we investigated the behavior of three different CB6 mechanisms (CB6r1, CB6r2 and CB6r3) in simulating ozone (O3), nitrogen oxides (NOx) and formaldehyde (HCHO) under an urban condition, by applying a concentration sensitivity analysis in a box model. The results show that when the surface emission is excluded, the O3 level predicted by CB6r1 is approximately 6 % and 8 % higher than that predicted by CB6r2 and CB6r3, specifically due to the change in the sink of CXO3 in the mechanism. In contrast, the levels of NOx and HCHO estimated by these three CB6 mechanisms are mostly similar, when the surface emission is turned off. After adding the surface emission, the simulated profiles of O3, NOx and HCHO obtained by CB6r2 and CB6r3 are similar. However, the deviation between the O3 levels provided by CB6r1 and the other two CB6 mechanisms (i.e. CB6r2 and CB6r3) is enlarged, because of the weakening of the ozone dependence on the emission of isoprene in CB6r1. Moreover, HCHO predicted by CB6r1 is found larger than that predicted by CB6r2 and CB6r3, which is caused by an enhanced dependence of HCHO on the emission of isoprene in CB6r1. Regarding to NOx, it was found that CB6r1 gives a higher value during the daytime and a lower value during the nighttime than the other two mechanisms, which is caused by the relatively stronger connection between the NOx prediction and the local chemistry in CB6r1, so that more NOx is consumed and converted to PANX (peroxyacyl nitrate with three and higher carbons) in the nighttime and more NOx is reformed by the photolysis of PANX in the daytime.

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Sensitivity analysis of the dependence of the Carbon Bond Mechanism IV (CBM-IV) on the initial air composition under an urban condition

Cited by 5 publications

References 30 publications

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

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

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

Study of Different Carbon Bond 6 (CB6) Mechanisms by Using a Concentration Sensitivity Analysis

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