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A stochastic Lagrangian micromixing model for the dispersion of reactive scalars in turbulent flows: role of concentration fluctuations and improvements to the conserved scalar theory under non-homogeneous conditions

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Abstract

Several reaction schemes, based on the conserved scalar theory, are implemented within a stochastic Lagrangian micromixing model to simulate the dispersion of reactive scalars in turbulent flows. In particular, the formulation of the reaction-dominated limit (RDL) reaction scheme is here extended to improve the model performance under non-homogeneous conditions (NHRDL scheme). The validation of the stochastic model is obtained by comparison with the available measurements of reactive pollutant concentrations in a grid-generated turbulent flow. This test case describes the dispersion of two atmospheric reactant species (NO and O3) and their reaction product (NO2) in an unbounded turbulent flow. Model inter-comparisons are also assessed, by considering the results of state-of-the-art models for pollutant dispersion. The present validation shows that RDL reaction scheme provides a systematic overestimation (relative error of ca. 85% around the centreline) in computing the local reactant consumption/production rate, whereas the NHRDL scheme drastically reduces this gap (relative error lower than 5% around the centreline). In terms of NO2 production (or reactant consumption), neglecting concentration fluctuations determines overestimations of the product mean of around 100% and a NO2 local production of one order of magnitude higher than the reference simulation. In terms of standard deviations, the concentration fluctuations of both the passive and reactive scalars are generally of the same order of magnitude or up to 1 or 2 orders of magnitudes higher than the corresponding ensemble mean values, except for the background reactant close to the plume edges. The study highlights the importance of modelling pollutant reactions depending on the instantaneous instead of the mean concentrations of the reactants, thus quantifying the role of the turbulent fluctuations of concentration, in terms of scalar statistics (mean, standard deviation, intensity of fluctuations, skewness and kurtosis of concentration, segregation coefficient, simulated reaction rate). This stochastic particle method represents an efficient numerical technique to solve the convection–diffusion equation for reactive scalars and involves several application fields: micro-scale air quality (urban and street-canyon scales), accidental releases, impact of odours, water quality and fluid flow industrial processes (e.g. combustion).

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Acknowledgements

We acknowledge the CINECA award under the ISCRA initiative, for the availability of high performance computing resources and support. In fact, many HPC simulations related to this study refer to the following three HPC research projects: (a) HSPHMI14–High performance computing for Lagrangian numerical models to simulate free surface and multi-phase flows (SPH) and the scalar transport in turbulent flows (MIcromixing); June 2014–March 2015; Amicarelli A. (P.I.), G. Agate, G. Leuzzi, P. Monti, R. Guandalini, S. Sibilla; HPC Italian National Research Project (ISCRA-C2); competitive call for instrumental funds; (b) HPCEFM15–High Performance Computing for Environmental Fluid Mechanics 2015 (Italian National HPC Research Project); instrumental funding based on competitive calls (ISCRA-C project at CINECA, Italy); 2015–2016; Amicarelli A. (P.I.), A. Balzarini, S. Sibilla, G. Agate, G. Leuzzi, P. Monti, G. Pirovano, G.M. Riva, A. Toppetti, E. Persi, G. Petaccia, L. Ziane, M.C. Khellaf. (c) HPCEFM16–High Performance Computing for Environmental Fluid Mechanics 2016 (Italian National HPC Research Project); instrumental funding based on competitive calls (ISCRA-C project at CINECA, Italy); 2016; Amicarelli A. (P.I.), G. Curci, S. Falasca, E. Ferrero, A. Bisignano, G. Leuzzi, P. Monti, F. Catalano, S. Sibilla, E. Persi, G. Petaccia. The first author carried out his contributions to this study as a freelance, except for Sect. 3.12. This only sub-section and a partial funding to attend the International Conference HARMO 2014 (www.harmo.org) have been financed by RSE through the Research Fund for the Italian Electrical System under the Contract Agreement between RSE SpA and the Italian Ministry of Economic Development–General Directorate for Nuclear Energy, Renewable Energy and Energy Efficiency, stipulated on July 29, 2009, in compliance with the Decree of November 11, 2012. Finally, the main numerical developments of this study are collected in LMM Library v.1.0, FOSS available at https://github.com/AndreaAmicarelli-personal/LMM_Library_v_1_0.

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Authors and Affiliations

  1. Dep. SFE, Ricerca sul Sistema Energetico - RSE SpA, Milan, Italy

    Andrea Amicarelli

  2. DICEA, Università di Roma “La Sapienza”, Rome, Italy

    Giovanni Leuzzi & Paolo Monti

  3. National Center for Atmospheric Research (NCAR), Boulder, CO, USA

    Stefano Alessandrini

  4. Dipartimento di Scienze e Innovazione Tecnologica, Università del Piemonte Orientale, Alessandria, Italy

    Enrico Ferrero

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  1. Andrea Amicarelli
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Amicarelli, A., Leuzzi, G., Monti, P. et al. A stochastic Lagrangian micromixing model for the dispersion of reactive scalars in turbulent flows: role of concentration fluctuations and improvements to the conserved scalar theory under non-homogeneous conditions. Environ Fluid Mech 17, 715–753 (2017). https://doi.org/10.1007/s10652-017-9516-1

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