Multi-Impurity Adsorption Model for Modeling Crystal Purity and Shape Evolution during Crystallization Processes in Impure Media

Borsos, Ákos; Majumder, Aniruddha; Nagy, Zoltán K.

doi:10.1021/acs.cgd.5b00320

Cited by 44 publications

(56 citation statements)

References 81 publications

(218 reference statements)

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“…Images obtained from scanning electron microscopy (SEM) show this and that at higher saturation only the (111) and (1- 11) faces are observed (Figure 11c). This suggests that growth along the (111) and (1)(2)(3)(4)(5)(6)(7)(8)(9)(10)(11) directions is being inhibited by the presence of the polymer, thus allowing these to become more prominent faces.…”

Section: (C)mentioning

confidence: 99%

“…[7][8][9] Borsos et al have recently developed a control strategy to tailor the shape of crystals of potassium dihydrogen phosphate using two different growth modifiers, aluminum sulphate and sodium hexametaphosphate. 10,11 In some cases impurities are deliberately added to a crystallization to engineer the growth of crystals with a desired morphology (by inhibiting growth of selected faces); these are known as additives and they can be used to control the shape of the final crystals, [12][13][14][15][16] their size [17][18][19][20] and polymorphic form. 21,22 There is a broad array of examples of the effect of structurally similar additives on crystal morphology, [23][24][25][26][27][28][29][30][31][32] including the well-known examples of urea crystallized in the presence of biuret 33 and benzamide with benzoic acid.…”

Section: Introductionmentioning

confidence: 99%

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Tuning Crystal Morphology of Succinic Acid Using a Polymer Additive

Klapwijk

Simone

Nagy

et al. 2016

Crystal Growth & Design

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The effect of the triblock co-polymer, Pluronic P123 (PP123) on the growth of succinic acid crystals from aqueous solutions is reported at two batch process scales: 10 mL and 350 mL. The presence of small quantities of PP123 is shown to modify the crystal morphology from plate-like crystals to block-like crystals, in a fully reproducible manner. Increasing the quantity of polymer present, or the concentration of succinic acid used, produces needle-like crystals that are less favorable for processing. In-line process analytical tools (FBRM, PVM and Raman) were implemented for the larger volume batch processes, allowing the crystallization to be monitored in real-time. The effect of the polymer on the metastable zone width (MSZW) has also been determined in designing the crystallization experiments and is presented. In addition, the effect of the individual blocks of the co-polymer, poly(ethylene glycol) and poly(propylene glycol) on the crystal morphology was examined and these findings, together with face indexing and knowledge of the underlying crystal structure, have allowed a possible mechanism to be constructed for the interaction of the polymer with the crystal surface. This mechanism is supported by subsequent re-crystallization experiments following washing of the block-like crystals with a non-polar solvent.

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Section: (C)mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Tuning Crystal Morphology of Succinic Acid Using a Polymer Additive

Klapwijk

Simone

Nagy

et al. 2016

Crystal Growth & Design

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“…Numerous organic compounds suffer thermal degradation by side reactions (e.g., hydrolysis) at high temperature, and the degradation rate also increases with rising temperature . For batch cooling SSC of such compounds, the degradation during the high temperature stage cannot be avoided, which will hamper the product yield and purity of the crystals, and the degradation product can also act as growth‐rate inhibitor, which may further slow the crystallization process and increase degree of degradation …”

Section: Introductionmentioning

confidence: 99%

Novel semibatch supersaturation control approach for the cooling crystallization of heat‐sensitive materials

et al. 2020

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This article introduces the application of a novel supersaturation control (SSC) approach for the crystallization of heat-sensitive materials. Traditional SSC implements parabolic temperature profile with slow initial cooling that maximizes growth over nucleation, however, which may also promote heat degradation. The proposed semibatch SSC fixes the crystallization temperature to a sufficiently low value to min-

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“…It has been shown that the vast majority of APIs have a crystal length-to-width ratio, also called aspect ratio (AR), larger than one, having elongated or often needle-like crystal shape. 1,2 The crystallization behavior of these high AR crystals were profoundly investigated [3][4][5] motivated by the fact that crystal shape has been correlated with numerous API properties from sticking propensity 6 through compressing and densification mechanisms 7 to bioavailability. 8 The aforementioned observations have led to the need of simultaneous crystal size and shape control during the crystallization process.…”

Section: Introductionmentioning

confidence: 99%

Aspect Ratio Distribution and Chord Length Distribution Driven Modeling of Crystallization of Two-Dimensional Crystals for Real-Time Model-Based Applications

Szilágyi

Nagy

2018

Crystal Growth & Design

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Two dimensional crystals, for which the shape is described by two linear sizes are common in fine chemical and pharmaceutical industries. Since the crystal size and shape are directly related to the performance of active pharmaceutical ingredients (API), the simultaneous size and shape 2 distribution control is of paramount importance in pharmaceutical crystallization engineering. To efficiently achieve simultaneous size and shape control often requires model based control strategies, however the increased computational cost of the process simulation and the substantial differences between the simulated and measurable quantities make the implementation of model based control approaches challenging. This paper addresses the important problem of the real-time simulation of the most likely measurable chord length distribution (CLD) and aspect ratio distribution (ARD) as well as the concentration variations during the crystallization of 2D needleshape crystals. This enables the application of focused beam reflectance measurement (FBRM) and particle vision and microscopy (PVM), two routinely applied probes, as quantitative direct feedback control tools. Artificial neural network (ANN) based FBRM and PVM soft-sensors are developed, which enable the direct and fast transformation of 2D crystal size distribution (CSD) to CLD and ARD on arbitrary 2D grids. The training data for the ANN is generated by a first principle, geometrical model based simulation of FBRM and PVM for high aspect ratio crystals. Although, the ANN approach is applicable for any simulated or experimental training datasets. It is also demonstrated that the in-situ imaging based shape measurement underestimates the real aspect ratio (AR) of crystals, for which a simple correction is proposed. From the model-equation solution perspective, the soft-sensors require full PB solution. The 2D high resolution finite volume method (HR-FVM) is applied to simulate the full 2D CSD, which is an accurate, stable, but computationally expensive technique. The real time applicability is achieved through various implementation improvements including grid optimization and data-type optimized hybrid CPU-GPU calculations.

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Multi-Impurity Adsorption Model for Modeling Crystal Purity and Shape Evolution during Crystallization Processes in Impure Media

Abstract: . Multiimpurity adsorption model for modeling crystal purity and shape evolution during crystallization processes in impure media.Crystal Growth and Design, 16(2), pp. 555-568.Additional Information:•

Cited by 44 publications

References 81 publications

Tuning Crystal Morphology of Succinic Acid Using a Polymer Additive

Tuning Crystal Morphology of Succinic Acid Using a Polymer Additive

Novel semibatch supersaturation control approach for the cooling crystallization of heat‐sensitive materials

Aspect Ratio Distribution and Chord Length Distribution Driven Modeling of Crystallization of Two-Dimensional Crystals for Real-Time Model-Based Applications

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