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Volume 33, Issue 1
Mandelic Acid Single-Crystal Growth: Experiments VS Numerical Simulations

Q. Tan, S.A. Hosseini, A. Seidel-Morgenstern, D. Thévenin & H. Lorenz

DOI: 10.4208/cicp.OA-2022-0035

Commun. Comput. Phys., 33 (2023), pp. 77-100.

Published online: 2023-02

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  • Abstract

Mandelic acid is an enantiomer of interest in many areas, in particular for the pharmaceutical industry. One of the approaches to produce enantiopure mandelic acid is through crystallization from an aqueous solution. We propose in this study a numerical tool based on lattice Boltzmann simulations to model crystallization dynamics of (S)-mandelic acid. The solver is first validated against experimental data. It is then used to perform parametric studies concerning the effects of important parameters such as supersaturation and seed size on the growth rate. It is finally extended to investigate the impact of forced convection on the crystal habits. Based on there parametric studies, a modification of the reactor geometry is proposed that should reduce the observed deviations from symmetrical growth with a five-fold habit.

  • Keywords

Mandelic acid, phase-field model, lattice Boltzmann method, ventilation effect.

  • AMS Subject Headings

76T20

  • Copyright

COPYRIGHT: © Global Science Press

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  • TXT
@Article{CiCP-33-77, author = {Tan , Q.Hosseini , S.A.Seidel-Morgenstern , A.Thévenin , D. and Lorenz , H.}, title = {Mandelic Acid Single-Crystal Growth: Experiments VS Numerical Simulations}, journal = {Communications in Computational Physics}, year = {2023}, volume = {33}, number = {1}, pages = {77--100}, abstract = {

Mandelic acid is an enantiomer of interest in many areas, in particular for the pharmaceutical industry. One of the approaches to produce enantiopure mandelic acid is through crystallization from an aqueous solution. We propose in this study a numerical tool based on lattice Boltzmann simulations to model crystallization dynamics of (S)-mandelic acid. The solver is first validated against experimental data. It is then used to perform parametric studies concerning the effects of important parameters such as supersaturation and seed size on the growth rate. It is finally extended to investigate the impact of forced convection on the crystal habits. Based on there parametric studies, a modification of the reactor geometry is proposed that should reduce the observed deviations from symmetrical growth with a five-fold habit.

}, issn = {1991-7120}, doi = {https://doi.org/10.4208/cicp.OA-2022-0035}, url = {http://global-sci.org/intro/article_detail/cicp/21426.html} }
TY - JOUR T1 - Mandelic Acid Single-Crystal Growth: Experiments VS Numerical Simulations AU - Tan , Q. AU - Hosseini , S.A. AU - Seidel-Morgenstern , A. AU - Thévenin , D. AU - Lorenz , H. JO - Communications in Computational Physics VL - 1 SP - 77 EP - 100 PY - 2023 DA - 2023/02 SN - 33 DO - http://doi.org/10.4208/cicp.OA-2022-0035 UR - https://global-sci.org/intro/article_detail/cicp/21426.html KW - Mandelic acid, phase-field model, lattice Boltzmann method, ventilation effect. AB -

Mandelic acid is an enantiomer of interest in many areas, in particular for the pharmaceutical industry. One of the approaches to produce enantiopure mandelic acid is through crystallization from an aqueous solution. We propose in this study a numerical tool based on lattice Boltzmann simulations to model crystallization dynamics of (S)-mandelic acid. The solver is first validated against experimental data. It is then used to perform parametric studies concerning the effects of important parameters such as supersaturation and seed size on the growth rate. It is finally extended to investigate the impact of forced convection on the crystal habits. Based on there parametric studies, a modification of the reactor geometry is proposed that should reduce the observed deviations from symmetrical growth with a five-fold habit.

Tan , Q.Hosseini , S.A.Seidel-Morgenstern , A.Thévenin , D. and Lorenz , H.. (2023). Mandelic Acid Single-Crystal Growth: Experiments VS Numerical Simulations. Communications in Computational Physics. 33 (1). 77-100. doi:10.4208/cicp.OA-2022-0035
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