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Article

Numerical Phase-Field Model Validation for Dissolution of Minerals

1
Institute of Construction and Building Materials, TU Darmstadt, Franziska Braun-Straße 3, 64287 Darmstadt, Germany
2
CONICET and LMNI-FIUBA, Universidad de Buenos Aires, Buenos Aires C1127AAR, Argentina
*
Authors to whom correspondence should be addressed.
Appl. Sci. 2021, 11(6), 2464; https://doi.org/10.3390/app11062464
Submission received: 30 January 2021 / Revised: 25 February 2021 / Accepted: 6 March 2021 / Published: 10 March 2021
(This article belongs to the Section Materials Science and Engineering)

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.
Keywords: mineral dissolution; numerical simulation; phase-field (PF) method; moving boundary problem; reaction rate; diffusive transport mineral dissolution; numerical simulation; phase-field (PF) method; moving boundary problem; reaction rate; diffusive transport

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MDPI and ACS Style

Yang, S.; Ukrainczyk, N.; Caggiano, A.; Koenders, E. Numerical Phase-Field Model Validation for Dissolution of Minerals. Appl. Sci. 2021, 11, 2464. https://doi.org/10.3390/app11062464

AMA Style

Yang S, Ukrainczyk N, Caggiano A, Koenders E. Numerical Phase-Field Model Validation for Dissolution of Minerals. Applied Sciences. 2021; 11(6):2464. https://doi.org/10.3390/app11062464

Chicago/Turabian Style

Yang, Sha, Neven Ukrainczyk, Antonio Caggiano, and Eddie Koenders. 2021. "Numerical Phase-Field Model Validation for Dissolution of Minerals" Applied Sciences 11, no. 6: 2464. https://doi.org/10.3390/app11062464

APA Style

Yang, S., Ukrainczyk, N., Caggiano, A., & Koenders, E. (2021). Numerical Phase-Field Model Validation for Dissolution of Minerals. Applied Sciences, 11(6), 2464. https://doi.org/10.3390/app11062464

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