A new detailed aqueous phase mechanism named the Cloud Explicit Physico-chemical Scheme (CLEPS 1.0) is proposed to describe the oxidation of water soluble organic compounds resulting from isoprene oxidation. It is based on structure activity relationships (SARs) which provide global rate constants together with branching ratios for HO · abstraction and addition on atmospheric organic compounds. The GROMHE SAR allows the evaluation of Henry's law constants for undocumented organic compounds. This new aqueous phase mechanism is coupled with the MCM v3.3.1 gas phase mechanism through a mass transfer scheme between gas phase and aqueous phase. The resulting multiphase mechanism has then been implemented in a model based on the Dynamically Simple Model for Atmospheric Chemical Complexity (DSMACC) using the Kinetic PreProcessor (KPP) that can serve to analyze data from cloud chamber experiments and field campaigns.The simulation of permanent cloud under low-NO x conditions describes the formation of oxidized monoacids and diacids in the aqueous phase as well as a significant influence on the gas phase chemistry and composition and shows that the aqueous phase reactivity leads to an efficient fragmentation and functionalization of organic compounds.
Computational fluid dynamics (CFD) modelling and 3D simulations of the air flow and dispersion of droplets or drops in semi-confined ventilated spaces have found topical applications with the unfortunate development of the Covid-19 pandemic. As an illustration of this scenario, we have considered the specific situation of a railroad coach containing a seated passenger infected with the SARS-CoV-2 virus (and not wearing a face mask) who, by breathing and coughing, releases droplets and drops that contain the virus and that present aerodynamic diameters between 1 and 1000 µm. The air flow is generated by the ventilation in the rail coach. While essentially 3D, the flow is directed from the bottom to the top of the carriage and comprises large to small eddies visualised by means of streamlines. The space and time distribution of the droplets and drops is computed using both an Eulerian model and a Lagrangian model. The results of the two modelling approaches are fully consistent and clearly illustrate the different behaviours of the drops, which fall down close to the infected passenger, and the droplets, which are carried along with the air flow and invade a large portion of the rail coach. This outcome is physically sound and demonstrates the relevance of CFD for simulating the transport and dispersion of droplets and drops with any diameter in enclosed ventilated spaces. As coughing produces drops and breathing produces droplets, both modes of transmission of the SARS-CoV-2 virus in human secretions have been accounted for in our 3D numerical study. Beyond the specific, practical application of the rail coach, this study offers a much broader scope by demonstrating the feasibility and usefulness of 3D numerical simulations based on CFD. As a matter of fact, the same computational approach that has been implemented in our study can be applied to a huge variety of ventilated indoor environments such as restaurants, performance halls, classrooms and open-plan offices in order to evaluate if their occupation could be critical with respect to the transmission of the SARS-CoV-2 virus or to other airborne respiratory infectious agents, thereby enabling relevant recommendations to be made.
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