Parameterization of population balance models for polythermal auto seeded preferential crystallization of enantiomers

Czapla, F.; Haida, H.; Elsner, M. P.; Lorenz, Heike; Seidel‐Morgenstern, A.

doi:10.1016/j.ces.2008.05.008

Cited by 23 publications

(14 citation statements)

References 23 publications

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“…(28), (29), (35), and (40) can be regarded as a bona-fide discretization of the continuum population balance equations to which it gives rise. Numerical simulations of this kinetic scheme indicate that the Viedma deracemization phenomenon corresponds to a true SMSB scenario [14], and that this scheme meets the challenge of being capable of absolute asymmetric synthesis (AAS).…”

Section: Results: Simulationsmentioning

confidence: 99%

“…These considerations do not invalidate or question the use of PBMs in common crystallizations, implying a supersaturation value that decreases in time accompanied by a fast secondary nucleation process, nor the description they give of preferential crystallizations. Indeed, such population balance modeling is intended to simulate a kinetically controlled crystallization process [28,29].…”

Section: Discussionmentioning

confidence: 99%

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Modeling spontaneous chiral symmetry breaking and deracemization phenomena: Discrete versus continuum approaches

2015

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We derive the class of population balance equations (PBE), recently applied to model the Viedma deracemization experiment, from an underlying microreversible kinetic reaction scheme. The continuum limit establishing the relationship between the micro- and macroscopic processes and the associated particle fluxes erases the microreversible nature of the molecular interactions in the population growth rate functions and limits the scope of such PBE models to strict kinetic control. The irreversible binary agglomeration processes modeled in those PBEs contribute an additional source of kinetic control. These limitations are crucial regarding the question of the origin of biological homochirality, where the interest in any model lies precisely in its ability for absolute asymmetric synthesis and the amplification of the tiny inherent statistical chiral fluctuations about the ideal racemic composition up to observable enantiometric excess levels.

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Section: Results: Simulationsmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Modeling spontaneous chiral symmetry breaking and deracemization phenomena: Discrete versus continuum approaches

2015

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“…The FBRM-probe has been used before in monitoring (Czapla et al, in press) and model parameterization of preferential crystallization processes (see for example Wang and Ching, 2006;Czapla et al, 2008). However this study is the first to exploit the mentioned transformation model for a parameter estimation in the field of preferential crystallization.…”

Section: Nomenclaturementioning

confidence: 97%

“…Parametric uncertainties where not calculated in this study due to a lack of time. The implementation of procedures for calculating uncertainties as can be found in literature (Bard, 1974;Czapla et al, 2008;Diez et al, 2006;Dochain and Vanrolleghem, 2001) could be an addition to evaluate the presented application of the probe model.…”

Section: Parameter Estimationmentioning

confidence: 98%

Application of a recent FBRM-probe model to quantify preferential crystallization of dl-threonine

Czapla

Kail

Öncül

et al. 2010

Chemical Engineering Research and Design

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“…The classical method based on the Fisher information matrix (FIM) and the bootstrap method were applied to get a hold on the confidence intervals, parameter identifiability and other statistical properties of parameters of the applied g E models [1,2]. Therefore, parameter sensitivities, i.e.…”

Section: Introductionmentioning

confidence: 99%

Estimation of Reliable Parameters for Solid‐Liquid Equilibrium Description of Chiral Systems

et al. 2010

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The knowledge of accurate solid-liquid phase equilibria serves in general as a strong basis for the design of any crystallization process. The available database is often limited and the experimental determination of necessary and reliable thermodynamic data is a tedious and time-consuming task. In this study, the predictive power of a multi-component g^E model fed with limited experimental data was evaluated. Hereby, the impact of uncertainties in the underlying experimental data and the obtained model parameters was of particular interest. Statistical methods were used in order to extend the knowledge about the reliability of the model correlation and to evaluate its predictive characteristics. Therefore, binary and ternary phase equilibria for the system methionine/water were taken from the literature, and analyzed. ©2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim [accessed September 9th, 2010

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Parameterization of population balance models for polythermal auto seeded preferential crystallization of enantiomers

Cited by 23 publications

References 23 publications

Modeling spontaneous chiral symmetry breaking and deracemization phenomena: Discrete versus continuum approaches

Modeling spontaneous chiral symmetry breaking and deracemization phenomena: Discrete versus continuum approaches

Application of a recent FBRM-probe model to quantify preferential crystallization of dl-threonine

Estimation of Reliable Parameters for Solid‐Liquid Equilibrium Description of Chiral Systems

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