A new concept for pore-scale precipitation-dissolution modelling in a lattice Boltzmann framework – Application to portlandite carbonation

Varzina, Anna; Çizer, Özlem; Yu, Li; Liu, Sanheng; Jacques, Diederik; Perko, Janez

doi:10.1016/j.apgeochem.2020.104786

Cited by 21 publications

(3 citation statements)

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“…The newly formed precipitate will still enable diffusion of solutes to the surface of the initial minerals because of its inherent porosity [29,52], nevertheless, overall, the effective diffusivity decreases. The presented replacement study highlights the complexity of predicting coupled dissolution and precipitation processes and associated changes in transport properties of porous media.…”

Section: Discussionmentioning

confidence: 99%

“…Experimental benchmarks [17][18][19][20][21] conducted to test these implementations showed that these relationships underestimate the impact of precipitation processes on transport parameters. Pore scale modelling approaches, with the versatility to define the pore architecture of a rock matrix down to the nanometre scale [22], the mineralogical distribution at the grain scale including surface roughness [23], were developed to investigate how the pore structure is affected by dissolution [24,25] and precipitation processes [26][27][28][29]. Pore scale modelling has been applied to derive transport parameters and constitutive equations that describe transport properties of evolving porous media.…”

Section: Introductionmentioning

confidence: 99%

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A Lab on a Chip Experiment for Upscaling Diffusivity of Evolving Porous Media

Poonoosamy

Lönartz

et al. 2022

Energies

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Reactive transport modelling is a powerful tool to assess subsurface evolution in various energy-related applications. Upscaling, i.e., accounting for pore scale heterogeneities into larger scale analyses, remains one of the biggest challenges of reactive transport modelling. Pore scale simulations capturing the evolutions of the porous media over a wide range of Peclet and Damköhler number in combination with machine learning are foreseen as an efficient methodology for upscaling. However, the accuracy of these pore scale models needs to be tested against experiments. In this work, we developed a lab on a chip experiment with a novel micromodel design combined with operando confocal Raman spectroscopy, to monitor the evolution of porous media undergoing coupled mineral dissolution and precipitation processes due to diffusive reactive fluxes. The 3D-imaging of the porous media combined with pore scale modelling enabled the derivation of upscaled transport parameters. The chemical reaction tested involved the replacement of celestine by strontianite, whereby a net porosity increase is expected because of the smaller molar volume of strontianite. However, under our experimental conditions, the accessible porosity and consequently diffusivity decreased. We propose a transferability of the concepts behind the Verma and Pruess relationship to be applied to also describe changes of diffusivity for evolving porous media. Our results highlight the importance of calibrating pore scale models with quantitative experiments prior to simulations over a wide range of Peclet and Damköhler numbers of which results can be further used for the derivation of upscaled parameters.

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

A Lab on a Chip Experiment for Upscaling Diffusivity of Evolving Porous Media

Poonoosamy

Lönartz

et al. 2022

Energies

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“…The boundary condition in our simulation assumed a diffusion-controlled dissolution. If the dissolution in the experiment was reaction controlled, it would also explain the overprediction from the simulation, as argued by Varzina et al [ 68 ].…”

Section: Resultsmentioning

confidence: 86%

A Parallel Coupled Lattice Boltzmann-Volume of Fluid Framework for Modeling Porous Media Evolution

2021

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In this paper, we present a framework for the modeling and simulation of a subset of physical/chemical processes occurring on different spatial and temporal scales in porous materials. In order to improve our understanding of such processes on multiple spatio-temporal scales, small-scale simulations of transport and reaction are of vital importance. Due to the geometric complexity of the pore space and the need to consider a representative elementary volume, such simulations require substantial numerical resolutions, leading to potentially huge computation times. An efficient parallelization of such numerical methods is thus vital to obtain results in acceptable wall-clock time. The goal of this paper was to improve available approaches based on lattice Boltzmann methods (LBMs) to reliably and accurately predict the combined effects of mass transport and reaction in porous media. To this end, we relied on the factorized central moment LBM as a second-order accurate approach for modeling transport. In order to include morphological changes due to the dissolution of the solid phase, the volume of fluid method with the piece-wise linear interface construction algorithm was employed. These developments are being integrated into the LBM research code VirtualFluids. After the validation of the analytic test cases, we present an application of diffusion-controlled dissolution for a pore space obtained from computer tomography (CT) scans.

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Localized corrosion behavior on a heterogeneous surface involving multicomponent reactive transport and morphology evolution

Chen,

Wang,

et al. 2024

Asia-Pacific J Chem Eng

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Localized corrosion sometimes brings about unanticipated and catastrophic damages in petrochemical pipelines and pressure vessels. For localized corrosion modeling, multicomponent reactive transport and corrosion morphology evolution are two arduous problems that involve multi–physical‐(electro) chemical processes along with multi–temporal and spatial scales. In this study, the lattice Boltzmann method (LBM) is employed to shed some light on the evolution of localized corrosion on a heterogeneous surface focusing on the effects of electrolyte ohmic resistance and diffusion. The corrosion pit is always initiated at the junction of anode and cathode sites; however, quite different morphologies are prompted under ohmic control or ohmic‐diffusion control. Under ohmic control, the pit propagates along the interface of the anode and cathode. Under ohmic‐diffusion control, the pathway of reactive species is broadened, and the corrosion morphology is developed into a more regular shape, like a flattened semicircle in 2‐D modeling. This work presents the huge potential of LBM in long‐term corrosion modeling.

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A new concept for pore-scale precipitation-dissolution modelling in a lattice Boltzmann framework – Application to portlandite carbonation

Cited by 21 publications

References 59 publications

A Lab on a Chip Experiment for Upscaling Diffusivity of Evolving Porous Media

A Lab on a Chip Experiment for Upscaling Diffusivity of Evolving Porous Media

A Parallel Coupled Lattice Boltzmann-Volume of Fluid Framework for Modeling Porous Media Evolution

Localized corrosion behavior on a heterogeneous surface involving multicomponent reactive transport and morphology evolution

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