Water Science and Engineering 2018, 11(2) 101-113 DOI:   https://doi.org/10.1016/j.wse.2018.07.006  ISSN: 1674-2370 CN: 32-1785/TV

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Keywords

Lagrangian framework
Chemical reaction
Diffusion-limited process
Multi-step reactions
Interaction radius
Authors
Bing-qing Lu
Yong Zhang
Hong-guang Sun
Chun-miao Zheng
PubMed
Article by Bing-qing Lu
Article by Yong Zhang
Article by Hong-guang Sun
Article by Chun-miao Zheng

Lagrangian simulation of multi-step and rate-limited chemical reactions in multi-dimensional porous media

Bing-qing Lu a, Yong Zhang a,*, Hong-guang Sun b, Chun-miao Zheng c

a Department of Geological Sciences, University of Alabama, Tuscaloosa, AL 35487, USA
b Institute of Soft Matter Mechanics, College of Mechanics and Materials, Hohai University, Nanjing 210098, China
c School of Environmental Science and Engineering, Southern University of Science and Technology, Shenzhen 518055, China

Abstract

Management of groundwater resources and remediation of groundwater pollution require reliable quantification of contaminant dynamics in natural aquifers, which can involve complex chemical dynamics and challenge traditional modeling approaches. The kinetics of chemical reactions in groundwater are well known to be controlled by medium heterogeneity and reactant mixing, motivating the development of particle-based Lagrangian approaches. Previous Lagrangian solvers have been limited to fundamental bimolecular reactions in typically one-dimensional porous media. In contrast to other existing studies, this study developed a fully Lagrangian framework, which was used to simulate diffusion-controlled, multi-step reactions in one-, two-, and three-dimensional porous media. The interaction radius of a reactant molecule, which controls the probability of reaction, was derived by the agent-based approach for both irreversible and reversible reactions. A flexible particle tracking scheme was then developed to build trajectories for particles undergoing mixing-limited, multi-step reactions. The simulated particle dynamics were checked against the kinetics for diffusion-controlled reactions and thermodynamic well-mixed reactions in one- and two-dimensional domains. Applicability of the novel simulator was further tested by (1) simulating precipitation of calcium carbonate minerals in a two-dimensional medium, and (2) quantifying multi-step chemical reactions observed in the laboratory. The flexibility of the Lagrangian simulator allows further refinement to capture complex transport affecting chemical mixing and hence reactions.

Keywords
Lagrangian framework
   Chemical reaction   Diffusion-limited process   Multi-step reactions   Interaction radius  
Received 2017-05-17 Revised 2018-02-25 Online: 2018-04-30 
DOI: https://doi.org/10.1016/j.wse.2018.07.006
Fund:

This work was supported by the National Natural Science Foundation of China (Grants No. 41330632, 41628202, and 11572112).

Corresponding Authors: Yong Zhang
Email: yzhang264@ua.edu
About author:

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