Morphological population balance modelling of the effect of crystallisation environment on the evolution of crystal size and shape of para-aminobenzoic acid

Cai, Yuanqiang

doi:10.1016/j.compchemeng.2019.04.019

Cited by 13 publications

(13 citation statements)

References 60 publications

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“…The reference point is often chosen as the center of mass of a crystal. It is also convenient to use H-representations to model crystallization processes ,,− because growth occurs in the normal direction of the faces. Therefore, the growth of crystals can be described through an increase in the face distances that are used in H-representations.…”

Section: Introductionmentioning

confidence: 99%

“…Additionally, Briesen did not use experimentally determined rates. More recently, Ma and Roberts studied the effect of breakage on crystal shape and growth using a similar concept. They assumed that crystals would always break in the same direction.…”

Section: Introductionmentioning

confidence: 99%

“…The growth rate was assumed to be 2 times higher than that of an undamaged face. Ma and Roberts 26 emphasize that such a growth rate should be experimentally determined for their model to yield quantitative results. It is unknown whether a broken region would grow by face displacement.…”

Section: Introductionmentioning

confidence: 99%

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Growth of Abraded Crystals Tracked in Three Dimensions

Schiele

Hupfer

Luxenburger

et al. 2021

Crystal Growth & Design

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The interaction between crystal growth and abrasion is essential during crystallization. Although each of these phenomena has been independently studied in the literature in detail, their interaction is not well understood. Here, we present a method to track the growth of abraded potash alum crystals in three dimensions. The method is based on micro-computed tomography. This technique distinguishes between different growth domains in three dimensions and is used to track the growth of crystal faces and abraded regions. We observed how abraded regions grew faster than crystal faces. Therefore, growth leads to ideally facetted crystals. Further, growth rates in all directions were derived and used to parametrize a growth model. The model is able to describe the size and shape evolution of abraded potash alum crystals in three dimensions.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Growth of Abraded Crystals Tracked in Three Dimensions

Schiele

Hupfer

Luxenburger

et al. 2021

Crystal Growth & Design

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show abstract

“…In academia, extensive efforts in the improvement of understanding, modeling, and development of advanced process control strategies in crystallization processes have been made [7][8][9][10][11][12]. Progress on population balance models has given more insight into the effects of the major process phenomenon on the quality of the crystal product.…”

Section: Introductionmentioning

confidence: 99%

Independent Validation of an In Silico Tool for a Pilot-Scale Pharmaceutical Crystallization Process Development

et al. 2021

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There are many published models for predicting crystal size distribution (CSD) in the literature. However, none of them have been independently and comprehensively tested, which is important for industrial acceptance and confidence of these models. Therefore, in this study, using solubility and kinetic data from the literature, an in silico tool for predicting the crystallization process performance of a model compound system (paracetamol in ethanol) was developed and challenged by independent experiments at the 50 L pilot scale. The solute concentration was tracked, and the final CSD was quantified using three measurement techniques including a novel image analysis tool. The reported parameter uncertainties were also addressed using Monte Carlo simulations. The results showed that, when the models were used within their validity range (e.g., suspended solids), they were able to describe the observed process trends/dynamics (CSD and solute concentration) under varying experimental conditions (cooling time and seed mass) with R2 ranging from 0.72 and 0.90. Overall, the results indicate that, using Monte Carlo simulations to account for known parametric uncertainties, the models can support model-based approaches for crystallization process development from scale-down to scale-up studies as well as control evaluation.

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“…Shoji and Takiyama [48] presented a 2D-PBE which includes the effect of temperature on crystal growth rate, allowing for the prediction of temperature profiles, resulting in improved aspect ratios. More complex MPBs for size-independent growth rate systems were developed by the group of Roberts [29][30][31][32][33][34].…”

mentioning

confidence: 99%

Review and Modeling of Crystal Growth of Atropisomers from Solutions

2019

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In this paper, theories on anisotropic crystal growth and crystallization of atropisomers are reviewed and a model for anisotropic crystal growth from solution containing slow inter-converting conformers is presented. The model applies to systems with growth-dominated crystallization from solutions and assumes that only one conformation participates in the solute integration step and is present in the crystal lattice. Other conformers, defined as the wrong conformers, must convert to the right conformer before they can assemble to the crystal lattice. The model presents a simple implicit method for evaluating the growth inhibition effect by the wrong conformers. The crystal growth model applies to anisotropic growth in two main directions, namely a slow-growing face and a fast-growing face and requires the knowledge of solute crystal face integration coefficients in both directions. A parameter estimation algorithm was derived to extract those coefficients from data about temporal concentration and crystal size during crystallization and was designed to have a short run time, while providing a high-resolution estimation. The model predicts a size-dependent growth rate and simulations indicated that for a given seed size and solvent system and for an isothermal anti-solvent addition crystallization, the seed loading and the supersaturation at seeding are the main factors impacting the final aspect ratio. The model predicts a decrease of the growth inhibition effect by the wrong conformer with increasing temperature, likely due to faster equilibration between conformers and/or a decrease of the population of the wrong conformer, if of low energy, at elevated temperatures. Finally, the model predicts that solute surface integration becomes the rate-limiting mechanism for high solute integration activation energies, resulting in no impact of the WC on the overall crystal growth process.

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Morphological population balance modelling of the effect of crystallisation environment on the evolution of crystal size and shape of para-aminobenzoic acid

Abstract: This is a repository copy of Morphological population balance modelling of the effect of crystallisation environment on the evolution of crystal size and shape of para-aminobenzoic acid.

Cited by 13 publications

References 60 publications

Growth of Abraded Crystals Tracked in Three Dimensions

Growth of Abraded Crystals Tracked in Three Dimensions

Independent Validation of an In Silico Tool for a Pilot-Scale Pharmaceutical Crystallization Process Development

Review and Modeling of Crystal Growth of Atropisomers from Solutions

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