Heterogeneous Multi-Rate mass transfer models in OpenFOAM®

Municchi, Federico; Pasquale, Nicodemo Di; Dentz, Marco; Icardi, Matteo

doi:10.1016/j.cpc.2020.107763

Cited by 10 publications

(4 citation statements)

References 61 publications

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“…In addition, anomalous transport across an abrupt interface in which the dispersion coefficient or porosity changes was systematically studied by Zhang, LaBolle, and Pohlmann (2009). More recently, a heterogeneous MRMT model was developed to simulate solute transport in highly heterogeneous aquifers, where the parameters of the MRMT can arbitrarily vary in space (Municchi et al., 2021) or in time in response to changes in the flow field (Guo et al., 2020). These studies shed light on further extension of nonlocal transport models (including DHDM) in simulating anomalous transport in natural aquifers with high heterogeneity.…”

Section: Limitations and Further Extensionmentioning

confidence: 99%

A Dual Heterogeneous Domain Model for Upscaling Anomalous Transport With Multi‐Peaks in Heterogeneous Aquifers

Yin

Zhang

et al. 2022

Water Resources Research

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Natural aquifers are often characterized by multiscale heterogeneity and complex flow networks, challenging the reliable simulation and prediction of contaminant transport. Classic stochastic transport models usually assume independent, identically distributed probability density functions when upscaling solute dynamics, but this assumption is not valid for media with multiscale heterogeneity. To address this issue, a dual heterogeneous domain model (DHDM) was proposed to quantify solute transport in heterogeneous aquifers where solute breakthrough curves (BTCs) exhibit multiple peaks and transient tailing behaviors. To efficiently solve the resultant DHDM, a Lagrangian solver was developed by combining the renewal‐reward process (to capture solute dynamics in each domain) and the state transition probability (to capture solute particle transfer between the two heterogeneous domains). The DHDM and its Lagrangian solver were then applied to simulate solute transport in three different aquifer settings (alluvial, fractured, and karst). Analyses showed that in the alluvial aquifer, early arrivals and bi‐peaks of the observed solute BTC might be caused by interconnected preferential flow paths consisting of high conductivity sediments, while the front edge or long tails of local peaks might be a result of small‐scale heterogeneity. Fracture networks and karst conduits also resulted in anomalous transport with multiple peaks, and mass transfer between the preferential flow channels and matrix led to solute retention. All these complex, coexisting anomalous transport characteristics can be simultaneously and accurately captured by the unifying DHDM approach, significantly expanding the capability of nonlocal transport models.

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Section: Limitations and Further Extensionmentioning

confidence: 99%

A Dual Heterogeneous Domain Model for Upscaling Anomalous Transport With Multi‐Peaks in Heterogeneous Aquifers

Yin

Zhang

et al. 2022

Water Resources Research

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“…A model of this system would simulate fluid flow using conservation of mass and momentum equations, along with a state equation relating the fluid density to other state variables (e.g., pressure, composition, and temperature) [ 111 – 113 , 155 , 158 – 160 ]. Such a model is embodied in the celebrated Navier-Stokes equations, and readily available solvers exist to solve for a microscale velocity field for complicated fluid distributions typical of porous medium systems [ 154 , 155 , 160 , 161 ]. Once a velocity field is available, a set of species transport and reaction equations must be formulated and solved to model the fluid composition [ 118 , 124 , 141 , 157 , 162 , 163 ].…”

Section: Mechanistic Modelingmentioning

confidence: 99%

“…Mechanistic microscale modeling can be used to study the evolution of complex geochemical systems in space, for example informing the evolution of a system along a flowpath [ 126 , 155 , 158 , 163 , 167 – 170 ]. A limitation is that the computational burden for solving such a system will limit the domain to a size on the order of typically less than a 20 times the characteristic length of the system in each spatial dimension, and usually much less than this for readily available computational resources [ 148 , 154 , 155 , 157 , 171 ]. For an unconsolidated porous medium system, the characteristic length is often taken as the Sauter mean grain diameter [ 155 , 172 – 174 ].…”

Section: Mechanistic Modelingmentioning

confidence: 99%

Towards Understanding Factors Affecting Arsenic, Chromium, and Vanadium Mobility in the Subsurface

Peel

Balogun

Bowers

et al. 2022

Water

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Arsenic (As), chromium (Cr), and vanadium (V) are naturally occurring, redox-active elements that can become human health hazards when they are released from aquifer substrates into groundwater that may be used as domestic or irrigation source. As such, there is a need to develop incisive conceptual and quantitative models of the geochemistry and transport of potentially hazardous elements to assess risk and facilitate interventions. However, understanding the complexity and heterogeneous subsurface environment requires knowledge of solid-phase minerals, hydrologic movement, aerobic and anaerobic environments, microbial interactions, and complicated chemical kinetics. Here, we examine the relevant geochemical and hydrological information about the release and transport of potentially hazardous geogenic contaminants, specifically As, Cr, and V, as well as the potential challenges in developing a robust understanding of their behavior in the subsurface. We explore the development of geochemical models, illustrate how they can be utilized, and describe the gaps in knowledge that exist in translating subsurface conditions into numerical models, as well as provide an outlook on future research needs and developments.

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“…The confidence of these laws is affected by uncertainties due to the nonlinear correlation between the defining features of the geometries and the resulting macroscale parameters, respectively, the input and output features of these models . As a way to improve the confidence of these models and spurred on by the increasing availability of computational resources, in recent years a host of microscale models have been developed that completely describe porous media behavior at the pore scale. − …”

Section: Introductionmentioning

confidence: 99%

From Computational Fluid Dynamics to Structure Interpretation via Neural Networks: An Application to Flow and Transport in Porous Media

Marcato

Boccardo

Marchisio

2022

Ind. Eng. Chem. Res.

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The modeling of flow and transport in porous media is of the utmost importance in many chemical engineering applications, including catalytic reactors, batteries, and CO 2 storage. The aim of this study is to test the use of fully connected (FCNN) and convolutional neural networks (CNN) for the prediction of crucial properties in porous media systems: the permeability and the filtration rate. The data-driven models are trained on a dataset of computational fluid dynamics (CFD) simulations. To this end, the porous media geometries are created in silico by a discrete element method, and a rigorous setup of the CFD simulations is presented. The models trained have as input both geometrical and operating conditions features so that they could find application in multiscale modeling, optimization problems, and in-line control. The average error on the prediction of the permeability is lower than 2.5%, and that on the prediction of the filtration rate is lower than 5% in all the neural networks models. These results are achieved with at least a dataset of ∼100 CFD simulations.

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Heterogeneous Multi-Rate mass transfer models in OpenFOAM®

Abstract: Implementation of the Multi-Rate mass transfer model in OpenFOAM ® • The model allows heterogeneous fields and arbitrary geometry • Comparison against analytical solutions • OpenFOAM ® based workflow for geological simulations.

Cited by 10 publications

References 61 publications

A Dual Heterogeneous Domain Model for Upscaling Anomalous Transport With Multi‐Peaks in Heterogeneous Aquifers

A Dual Heterogeneous Domain Model for Upscaling Anomalous Transport With Multi‐Peaks in Heterogeneous Aquifers

Towards Understanding Factors Affecting Arsenic, Chromium, and Vanadium Mobility in the Subsurface

From Computational Fluid Dynamics to Structure Interpretation via Neural Networks: An Application to Flow and Transport in Porous Media

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