Nucleation mechanism and kinetics from the analysis of polythermal crystallisation data: methyl stearate from kerosene solutions

Corzo, Diana M. Camacho; Borissova, Antonia; Hammond, Robert B.; Kashchiev, Dimo; Roberts, Kevin J.; Lewtas, Ken; More, Iain

doi:10.1039/c3ce41098f

Cited by 44 publications

(64 citation statements)

References 42 publications

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“…The kernels for aggregation, breakage, and nucleation, due to their complexity, are often described by semi-empirical models [107,108]. More recently the combination of molecular modelling with detailed experiments for the development of crystal nucleation mechanisms from molecular level has attracted much attention [15]. It is our opinion that aggregation and breakage kernels could also benefit from the methodology, i.e.…”

Section: Multi-dimensional and Morphological Population Balance Modelsmentioning

confidence: 99%

“…The widely used nucleation model is the empirical Nyvelt model and its modifications though there are advances in the investigations of crystal nucleation mechanisms using molecular modelling, quantum mechanics, and polythermal method [15]. A stochastic model was proposed to describe the dispersions in crystal nucleation and growth rates by implementing the fluctuations of density and temperature in crystallisation processes to obtain the size and shape dispersions of nuclei with the multi-dimensional maximisation of Gibbs free energy [16].…”

Section: Crystal Shape and Shape Distributionmentioning

confidence: 99%

“…Considering the length of the paper, a full review on how to construct accurate and reliable kernels for nucleation (homogeneous and heterogeneous), and dissolution and Oswald ripening is not included here. Readers are directed to literature [15,79,109,110].…”

Section: Multi-dimensional and Morphological Population Balance Modelsmentioning

confidence: 99%

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Measurement, modelling, and closed-loop control of crystal shape distribution: Literature review and future perspectives

2016

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Crystal morphology is known to be of great importance to the end-use properties of the crystal product and affect the down-stream processing such as in filtration and drying, but was previously regarded as too challenging to achieve automatic closed-loop control. As a consequence, previous work has focused on control the crystal size distribution (CSD) where the size of a crystal is often defined as the diameter of a sphere that has the same volume of the crystal. This paper reviews very promising new advances made in recent years in morphological population balance models for modelling and simulation of crystal shape distribution (CShD), measurement and estimation of crystal facet growth kinetics, as well as in 2D and 3D imaging for on-line characterisation of crystal morphology and CShD. A framework is presented integrating various components in order to achieve the ultimate objective of model-based closed-loop control of CShD. The knowledge gaps and challenges that require further research are also identified.

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Section: Multi-dimensional and Morphological Population Balance Modelsmentioning

confidence: 99%

Section: Crystal Shape and Shape Distributionmentioning

confidence: 99%

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Measurement, modelling, and closed-loop control of crystal shape distribution: Literature review and future perspectives

2016

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“…The critical radius for the case of a spherical 3D nucleus is given by: (9) where: = surface energy = molecular volume =Boltzmann constant = Temperature = supersaturation decreases with increasing so nucleation becomes easier and the nucleation rate, J, is given by: (10) where is the nucleation rate constant.…”

Section: Nucleation Kinetics Classical Nucleation Theory (Cnt)mentioning

confidence: 99%

Crystallisation Route Map

Corzo

Cai

Ramachandran

et al. 2017

Engineering Crystallography: From Molecule to Crystal to Functional Form

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A route map for the assessment of crystallisation processes is presented. A theoretical background on solubility, meta-stable zone width, nucleation and crystal growth kinetics is presented with practical examples. The concepts of crystallisation hydrodynamics and the application of population balances and computational fluid dynamics for modelling crystallisation processes and their scaling up are also covered.

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“…8,11 More broadly, there are several examples where organic solvents have been exploited to study both the mechanisms and kinetics of crystallization, as well as crystal morphology. 30,31 In this paper, a two-phase, non-miscible, liquid-liquid (water-hexane or water-dodecane) system was employed, with the aqueous phase providing a source of SO4 2-and the organic phase containing a Ca 2+ source. Comparison of dodecane and highly volatile hexane as organic solvents in an open system permitted investigation of the effect of solvent evaporation on calcium sulfate crystallization and transformation.…”

Section: Introductionmentioning

confidence: 99%

Microscopic Studies of Calcium Sulfate Crystallization and Transformation at Aqueous–Organic Interfaces

Ravenhill

Kirkman²,

Unwin

2016

Crystal Growth & Design

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The calcium sulfate crystal system is of considerable fundamental and practical interest, consisting of the three hydrates, gypsum (CaSO4⋅2H2O), bassanite (CaSO4⋅0.5H2O) and anhydrite (CaSO4). Each have significant applications, however, synthesis of anhydrite via conventional aqueous methods requires elevated temperatures and therefore high energy costs.Herein, we investigate calcium sulfate crystal growth across a non-miscible aqueous-organic (hexane or dodecane) interface. This process is visualized via in situ optical microscopy, which produces high magnification videos of the crystal growth process. The use of interferometry, Raman spectroscopy and X-ray diffraction allows the full range of calcium sulfate morphologies and hydrates to be analyzed subsequently in considerable detail. In the case of dodecane, gypsum is the final product, but the use of hexane in an open (evaporating) system results in anhydrite crystals, via gypsum, at room temperature. A dissolution-precipitation mechanism between neighboring microcrystals is responsible for this transformation. This work opens up a simple new crystal synthesis route for controlling and directing crystallization and transformation.3

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Nucleation mechanism and kinetics from the analysis of polythermal crystallisation data: methyl stearate from kerosene solutions

Abstract: A polythermal methodology to assess the mechanisms and the kinetics of solution crystallisation is described and used in connection with a recently proposed model for the

Cited by 44 publications

References 42 publications

Measurement, modelling, and closed-loop control of crystal shape distribution: Literature review and future perspectives

Measurement, modelling, and closed-loop control of crystal shape distribution: Literature review and future perspectives

Crystallisation Route Map

Microscopic Studies of Calcium Sulfate Crystallization and Transformation at Aqueous–Organic Interfaces

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