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Implementing the Variability of Crystal Surface Reactivity in Reactive Transport Modeling

Prill, Torben and Fischer, Cornelius and Gavrilenko, Pavel and Iliev, Oleg (2021) Implementing the Variability of Crystal Surface Reactivity in Reactive Transport Modeling. Transport in Porous Media. Springer Nature. doi: 10.1007/s11242-021-01697-w. ISSN 0169-3913.

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Abstract

Current reactive transport model (RTM) uses transport control as the sole arbiter of differences in reactivity. For the simulation of crystal dissolution, a constant reaction rate is assumed for the entire crystal surface as a function of chemical parameters. However, multiple dissolution experiments confrmed the existence of an intrinsic variability of reaction rates, spanning two to three orders of magnitude. Modeling this variance in the dissolution process is vital for predicting the dissolution of minerals in multiple systems. Novel approaches to solve this problem are currently under discussion. Critical applications include reactions in reservoir rocks, corrosion of materials, or contaminated soils. The goal of this study is to provide an algorithm for multi-rate dissolution of single crystals, to discuss its software implementation, and to present case studies illustrating the diference between the single rate and multi-rate dissolution models. This improved model approach is applied to a set of test cases in order to illustrate the diference between the new model and the standard approach. First, a Kossel crystal is utilized to illustrate the existence of critical rate modes of crystal faces, edges, and corners. A second system exemplifes the efect of multiple rate modes in a reservoir rock system during calcite cement dissolution in a sandstone. The results suggest that reported variations in average dissolution rates can be explained by the multi-rate model, depending on the geometric confgurations of the crystal surfaces.

Item URL in elib:https://elib.dlr.de/144845/
Document Type:Article
Title:Implementing the Variability of Crystal Surface Reactivity in Reactive Transport Modeling
Authors:
AuthorsInstitution or Email of AuthorsAuthor's ORCID iD
Prill, TorbenTorben.Prill (at) dlr.deUNSPECIFIED
Fischer, CorneliusHelmholtz-Zentrum Dresden-RossendorfUNSPECIFIED
Gavrilenko, PavelFraunhofer ITWMUNSPECIFIED
Iliev, OlegFraunhofer ITWMUNSPECIFIED
Date:18 October 2021
Journal or Publication Title:Transport in Porous Media
Refereed publication:Yes
Open Access:Yes
Gold Open Access:No
In SCOPUS:Yes
In ISI Web of Science:Yes
DOI :10.1007/s11242-021-01697-w
Publisher:Springer Nature
ISSN:0169-3913
Status:Published
Keywords:Reaktiver Transport, Simulation, Kristalllösung
HGF - Research field:Energy
HGF - Program:Materials and Technologies for the Energy Transition
HGF - Program Themes:High-Temperature Thermal Technologies
DLR - Research area:Energy
DLR - Program:E SP - Energy Storage
DLR - Research theme (Project):E - Thermochemical Processes
Location: Stuttgart
Institutes and Institutions:Institute of Engineering Thermodynamics > Computational Electrochemistry
Deposited By: Prill, Torben
Deposited On:23 Dec 2021 15:30
Last Modified:23 Dec 2021 15:30

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