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Numerical Phase-Field Model Validation for Dissolution of Minerals

Yang, Sha ; Ukrainczyk, Neven ; Caggiano, Antonio ; Koenders, Eddie (2021):
Numerical Phase-Field Model Validation for Dissolution of Minerals. (Publisher's Version)
In: Applied Sciences, 11 (6), MDPI, e-ISSN 2076-3417,
DOI: 10.26083/tuprints-00019324,
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Item Type: Article
Origin: Secondary publication via sponsored Golden Open Access
Status: Publisher's Version
Title: Numerical Phase-Field Model Validation for Dissolution of Minerals
Language: English
Abstract:

Modelling of a mineral dissolution front propagation is of interest in a wide range of scientific and engineering fields. The dissolution of minerals often involves complex physico-chemical processes at the solid–liquid interface (at nano-scale), which at the micro-to-meso-scale can be simplified to the problem of continuously moving boundaries. In this work, we studied the diffusion-controlled congruent dissolution of minerals from a meso-scale phase transition perspective. The dynamic evolution of the solid–liquid interface, during the dissolution process, is numerically simulated by employing the Finite Element Method (FEM) and using the phase–field (PF) approach, the latter implemented in the open-source Multiphysics Object Oriented Simulation Environment (MOOSE). The parameterization of the PF numerical approach is discussed in detail and validated against the experimental results for a congruent dissolution case of NaCl (taken from literature) as well as on analytical models for simple geometries. In addition, the effect of the shape of a dissolving mineral particle was analysed, thus demonstrating that the PF approach is suitable for simulating the mesoscopic morphological evolution of arbitrary geometries. Finally, the comparison of the PF method with experimental results demonstrated the importance of the dissolution rate mechanisms, which can be controlled by the interface reaction rate or by the diffusive transport mechanism.

Journal or Publication Title: Applied Sciences
Journal volume: 11
Number: 6
Publisher: MDPI
Collation: 22 Seiten
Classification DDC: 600 Technik, Medizin, angewandte Wissenschaften > 690 Hausbau, Bauhandwerk
Divisions: 13 Department of Civil and Environmental Engineering Sciences > Institute of Construction and Building Materials
Date Deposited: 25 Aug 2021 12:21
Last Modified: 25 Aug 2021 12:21
DOI: 10.26083/tuprints-00019324
Corresponding Links:
URN: urn:nbn:de:tuda-tuprints-193244
URI: https://tuprints.ulb.tu-darmstadt.de/id/eprint/19324
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