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Crystallization Process and Simulation Calculation, Second Edition

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A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Industrial Crystallization".

Deadline for manuscript submissions: closed (20 April 2024) | Viewed by 12794

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Dr. Mingyang Chen

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State Key Laboratory of Chemical Engineering, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China
Interests: crystallization process; spherical crystallization; nucleation; crystal growth; crystal agglomeration; simulation; particle engineering
Special Issues, Collections and Topics in MDPI journals

Dr. Jinbo Ouyang

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School of Chemistry, Biology and Materials Science, East China University of Technology, Nanchang 330013, China
Interests: polymorph nucleation; template-assisted crystallization; cocrystallizaiton design; porous biochar composites
Special Issues, Collections and Topics in MDPI journals

Dr. Kangli Li

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Guest Editor

Institute of Shaoxing, Tianjin University, Shaoxing 312300, China
Interests: polymorphism; nucleation; crystal growth; industrial crystallization; crystal engineering

Special Issue Information

Dear Colleagues,

Following the remarkable success of the first edition of this Special Issue, entitled “Crystallization Process and Simulation Calculation” (https://www.mdpi.com/journal/crystals/special_issues/crystallization_process2), we are pleased to announce this second edition.

As an important unit operation, crystallization is a process in which nucleation, growth, agglomeration, and breakage are regulated to produce high-quality crystals and achieve efficient separation and purification. In recent years, there have been some new research developments in crystallization processes. Process intensification techniques such as ultrasound and wet grinding are used to enhance the nucleation and breakage processes in crystallization, thereby preparing ultrafine powders and cube-like crystals. Spherical crystallization technology prepares spherical crystalline particles through crystal growth or agglomeration processes. Continuous crystallization has also gained growing interest due to its high productivity and consistency in product quality. These studies could provide innovative process design strategies and control methods for crystallizing a product with the required quality attributes and predictable performance. Since a crystallization process often presents with the characteristics of strong coupling, nonlinearity, and large lagging, it is a challenge to rationally design a robust, well-characterized process to efficiently crystallize and prepare a high-quality crystalline product. The development of process analytical technology that can provide fast and accurate inline or online measurements is of great importance in the design and control of crystallization processes. Simulation technology, e.g., molecular dynamics simulation and hydrodynamics simulation technology, can provide time- or location-dependent insights into the process at multiple scales. These experimental and simulation tools can greatly help to further investigate crystallization processes.

This Special Issue provides a platform for researchers to report results and findings regarding crystallization process technologies, simulation, process analytical technologies, and relevant crystallization studies.

Dr. Mingyang Chen
Dr. Jinbo Ouyang
Dr. Kangli Li
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

nucleation and growth
agglomeration and breakage
process analytical technology
process intensification
continuous crystallization
spherical crystallization
molecular dynamics simulation
hydrodynamics simulation

Published Papers (12 papers)

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Research

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14 pages, 3314 KiB

Open AccessArticle

Cocrystal Prediction Based on Deep Forest Model—A Case Study of Febuxostat

by Jiahui Chen, Zhihui Li, Yanlei Kang and Zhong Li

Crystals 2024, 14(4), 313; https://doi.org/10.3390/cryst14040313 - 28 Mar 2024

Viewed by 499

Abstract

To aid cocrystal screening, a deep forest-based cocrystal prediction model was developed in this study using data from the Cambridge Structural Database (CSD). The positive samples in the experiment came from the CSD. The negative samples were partly from the failure records in other papers, and some were randomly generated according to specific rules, resulting in a total of 8576 pairs. Compared with the models of traditional machine learning methods and simple deep neural networks models, the deep forest model has better performance and faster training speed. The accuracy is about 95% on the test set. Febuxostat cocrystal screening was also tested to verify the validity of the model. Our model correctly predicted the formation of cocrystal. It shows that our model is practically useful in practice. Full article

(This article belongs to the Special Issue Crystallization Process and Simulation Calculation, Second Edition)

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16 pages, 3936 KiB

Open AccessFeature PaperArticle

Characterization and Formation Mechanism of Ag₂MoO₄ Crystals via Precipitation Method: Influence of Experimental Parameters and Crystal Morphology

by Sara Calistri, Alessandro Gessi, Giuseppe Marghella, Stefania Bruni and Alberto Ubaldini

Crystals 2024, 14(3), 254; https://doi.org/10.3390/cryst14030254 - 05 Mar 2024

Viewed by 896

Abstract

Ag₂MoO₄ crystals were prepared by a precipitation method by mixing parent solutions of silver nitrate and sodium molybdate. The effects of experimental parameters such as temperature, concentration, and pH were studied. The samples were found to be crystalline, pure, and monophasic in all cases, except in the case of very low pH. The precipitation leads to the formation of the cubic phase β and no secondary phase is present within the limits of detection of XRD and Raman spectroscopy. However, in some cases, at high temperature and high pH, silver oxide nanoparticles form on the surfaces of the crystals, which create a fluorescence background in the Raman spectra, which is otherwise absent. Analyses with the electron microscope have highlighted that the most common crystalline shape is octahedral, which is the most prevalent at low temperatures and pH around 7, but others are also possible, in particular at high temperatures. No growth occurs after precipitation, so crystals with different appearances form at the same time. Full article

(This article belongs to the Special Issue Crystallization Process and Simulation Calculation, Second Edition)

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17 pages, 2499 KiB

Open AccessArticle

Euler’s First-Order Explicit Method–Peridynamic Differential Operator for Solving Two-Dimensional Population Balance Equations in Crystallization

by Cengceng Dong and Chunlei Ruan

Crystals 2024, 14(3), 234; https://doi.org/10.3390/cryst14030234 - 28 Feb 2024

Viewed by 610

Abstract

The population balance equations (PBEs) serve as the primary governing equations for simulating the crystallization process. Two-dimensional (2D) PBEs pertain to crystals that exhibit anisotropic growth, which is characterized by changes in two internal coordinates. Because PBEs are the hyperbolic equations, it becomes imperative to establish a high-resolution scheme to reduce numerical diffusion and numerical dispersion, thereby ensuring accurate crystal size distribution. This paper uses Euler’s first-order explicit (EE) method–Peridynamic Differential Operator (PDDO) to solve 2D PBE, namely, the EE method for discretizing the time derivative and the PDDO for discretizing the internal crystal-size derivative. Five examples, including size-independent growth with smooth and non-smooth distributions, size-dependent growth, nucleation, and size-independent/dependent growth for batch crystallization are considered. The results show that the EE–PDDO method is more accurate than the HR method and that it is as good as the fifth-order Weighted Essential Non-Oscillatory (WENO) method in solving 2D PBE. This study extends the EE–PDDO method to the simulation of 2D PBE, and the advantages of the EE-PDDO method in dealing with discontinuous and sharp front problems are demonstrated. Full article

(This article belongs to the Special Issue Crystallization Process and Simulation Calculation, Second Edition)

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13 pages, 5946 KiB

Open AccessArticle

Effects of Dipentaerythritol and Cellulose as Additives on the Morphology of Pentaerythritol Crystals

by Wang Wei, Yangguang Li, Ningning Tian, Tian Xie, Dengpan Nie, Hongyan Li, Hongdong Quan, Xiuguo Yang, Luqian Ye, Xiaohe Li, Kangli Li and Ye Gao

Crystals 2024, 14(3), 219; https://doi.org/10.3390/cryst14030219 - 24 Feb 2024

Viewed by 768

Abstract

The crystal habit of pentaerythritol (PE) crystals is usually rod-shaped, which may lead to low bulk density and bad flowability compared with low aspect ratio crystals. In this study, dipentaerythritol (DPE), methylcellulose (MC), and hydroxypropyl methylcellulose (HPMC) were selected as additives to modify the morphology of PE crystals. In the presence of DPE, the bulk density of PE crystals was improved, and the aspect ratio was decreased. The modified attachment energy (AE) model was conducted to analyze changes in PE crystal habits in the presence of DPE, which characterizes the intensity of the interaction between DPE molecules and PE crystal faces. Spherical pentaerythritol crystals can be successfully prepared by adding MC and HPMC solution, and the formation mechanism can be divided into five steps. Full article

(This article belongs to the Special Issue Crystallization Process and Simulation Calculation, Second Edition)

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17 pages, 4796 KiB

Open AccessArticle

Effect of Y₂O₃ Concentration on the Surface and Bulk Crystallization of Multicomponent Silicate Glasses

by Akram Beniaiche, Aitana Tamayo, Nabil Belkhir, Fausto Rubio, Abdellah Chorfa and Juan Rubio

Crystals 2024, 14(3), 214; https://doi.org/10.3390/cryst14030214 - 23 Feb 2024

Viewed by 690

Abstract

Multicomponent silicate glasses are crystallized by Y₂O₃ addition. Depending on the Y₂O₃ concentration, different crystalline phases evolve. In the absence of Y₂O₃, a multicomponent glass crystallizes as ZnSnO_3, while with the addition of just 3% of this oxide, ZnSnO₃ no longer crystallizes and ZrSiO₄ appears instead. Different yttrium silicate crystals are formed in all glasses containing Y₂O₃, but, while α-Y₂Si₂O₇ and β-Y₂Si₂O₇ are favored at low Y₂O₃ concentrations, the γ-Y₂Si₂O₇ and y-Y₂Si₂O₇ phases are favored at the maximum Y₂O₃ content. At a 12% Y₂O₃ concentration, barium and calcium silicate crystalline phases also evolve. Interestingly, the crystalline phases appearing on the surface of the material present different microstructures compared to crystals developed in the bulk. While the crystallized surface presents a tabular-shape type, crystallization in the bulk is of a prismatic type at low Y₂O₃ concentrations and of a globular (spherical) type at higher concentrations. The main crystal size ranges between 0.85 and 0.75 micrometers, but most of the crystals coalesce to form larger superstructures depending on the Y₂O₃ concentrations. Full article

(This article belongs to the Special Issue Crystallization Process and Simulation Calculation, Second Edition)

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18 pages, 7567 KiB

Open AccessArticle

Numerical Microstructure Prediction for Lattice Structures Manufactured by Electron Beam Powder Bed Fusion

by Johannes A. Koepf, Julian Pistor, Matthias Markl and Carolin Körner

Crystals 2024, 14(2), 149; https://doi.org/10.3390/cryst14020149 - 31 Jan 2024

Viewed by 699

Abstract

The latest advances in additive manufacturing have given rise to an increasing interest in additively built lattice structures due to their superior properties compared to foams and honeycombs. The foundation of these superior properties is a tailored microstructure, which is difficult to achieve in additive manufacturing because of the variety of process parameters influencing the quality of the final part. This work presents the numerical prediction of the resulting grain structure of a lattice structure additively built by electron beam powder bed fusion. A thermal finite-difference model is coupled to a sophisticated cellular automaton-based crystal growth model, including nucleation. Numerically predicted grain structures, considering different nucleation conditions, are compared with experimentally derived EBSD measurements. The comparison reveals that nucleation is important, especially in fine lattice structures. The developed software, utilizing the nucleation model, is finally able to predict the as-built grain structure in lattice structures. Full article

(This article belongs to the Special Issue Crystallization Process and Simulation Calculation, Second Edition)

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24 pages, 7446 KiB

Open AccessArticle

Controlling Crystal Growth of a Rare Earth Element Scandium Salt in Antisolvent Crystallization

by Josia Tonn, Andreas Roman Fuchs, Leon Libuda and Andreas Jupke

Crystals 2024, 14(1), 94; https://doi.org/10.3390/cryst14010094 - 19 Jan 2024

Viewed by 980

Abstract

Recovering scandium from hydrometallurgical residue bears the potential of a better supply of an industry depending on imports from countries with more mineral resources than Europe. To recover scandium from unused metal production residue, strip liquors from a solvent extraction process are treated with an antisolvent to crystallize the ammonium scandium fluoride salt (NH₄)₃ScF₆ with high product yields. However, high local supersaturation leads to strong nucleation, resulting in small crystals, which are difficult to handle in the subsequent solid-liquid separation. Reducing local supersaturation makes it possible to reduce nucleation and control crystal growth. Key operation parameters are the concentration of ethanol in the feed and its addition rate. The concentration of the antisolvent in the feed causes a shorter mixing time in the proximity of the antisolvent inlet, which leads to a smaller local supersaturation and therefore less nucleation and more crystal growth. Lowering the antisolvent addition rate enhances this effect. The crystal size distribution during and at the end of the fed-batch process is analyzed by SEM imagery of sampled and dried crystals. To produce reproducible crystal size distribution from SEM images the neural network Mask R-CNN has been trained for the automated crystal detection and size analysis. Full article

(This article belongs to the Special Issue Crystallization Process and Simulation Calculation, Second Edition)

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8 pages, 3901 KiB

Open AccessCommunication

Surface-Energy-Driven Tin Whisker Growth on Pure Tin

by Yushuang Liu, Miaoyan Huang, Yue Chen, Ying Liu, Yumeng Zhu and Limin Cui

Crystals 2023, 13(12), 1643; https://doi.org/10.3390/cryst13121643 - 28 Nov 2023

Viewed by 771

Abstract

Spontaneous Sn whisker growth, as a reliability issue in electronic assemblies, has drawn much attention in the past several decades. However, the underlying mechanism is still ambiguous. Herein, the growth of Sn whiskers on pure Sn with different specific surface areas was studied to elucidate the effect of surface energy on Sn whisker growth. Though fabricated and cultivated using the same parameters, it was found that Sn whiskers were obtained on the sample of nano-Sn, which possesses excess surface energy, while no whiskers were observed on the sample of micro-Sn, indicating that surface energy plays a significant role in Sn whisker growth. In addition, the whiskering phenomenon is confirmed to be an abnormal recrystallization process according to the microstructure of the whisker root. Therefore, a Sn whisker growth mechanism companied with an abnormal recrystallization process is proposed, which is driven by the excess surface energy. This work provides a new perspective on understanding the long-standing Sn whiskering problem. Full article

(This article belongs to the Special Issue Crystallization Process and Simulation Calculation, Second Edition)

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12 pages, 5425 KiB

Open AccessArticle

Thermal Field Design of a Large-Sized SiC Using the Resistance Heating PVT Method via Simulations

by Shengtao Zhang, Tie Li, Zhongxue Li, Jiehe Sui, Lili Zhao and Guanying Chen

Crystals 2023, 13(12), 1638; https://doi.org/10.3390/cryst13121638 - 26 Nov 2023

Cited by 1 | Viewed by 1051

Abstract

As the size of SiC crystals gradually increase, it becomes increasingly difficult to control the temperature distribution inside the crucible. In this study, numerical simulation tools were used to model the thermal field of SiC single crystal growth using the resistance heating PVT method. Through adjusting the relative position of the heater, adjusting the crucible and insulation structure, and setting up dual heaters, the temperature field distribution patterns under different conditions were obtained. The research results indicate that adjusting the relative positions of the heater, the crucible and insulation structure can achieve uniform temperature conditions under specific conditions. The use of dual heaters can achieve ideal crystal growth conditions with a growth interface temperature difference of less than 10 K, and an axial temperature gradient magnitude of about 10 K/cm, with a smaller edge axial temperature gradient, which is helpful to avoid edge polycrystalline formation and improve crystal quality. Meanwhile, combined with the top insulation layer, more energy-saving effects can be achieved, providing a reference for the preparation of large-sized SiC crystals. Full article

(This article belongs to the Special Issue Crystallization Process and Simulation Calculation, Second Edition)

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13 pages, 4957 KiB

Open AccessCommunication

Heavy Alkyl-Benzene Sulfonate-Controlled Growth of Aragonite-Based Polymorphic CaCO₃ Crystals in Emulsion

by Weiwei He, Junqing Hu, Weihao Sun, Jiqiong Liu, Hongguang Guo, Changming Zhao, Qingguo Wang, Xiangbin Liu, Meng Cai and Weiguang Shi

Crystals 2023, 13(7), 1107; https://doi.org/10.3390/cryst13071107 - 16 Jul 2023

Cited by 1 | Viewed by 1113

Abstract

The non-natural mineralization of CaCO₃ with special structures or morphologies is generated during the migration of crude oil and is the main form of scale in alkaline/surfactant/polymer (ASP) flooding in oilfields, adversely affecting oil recovery and causing environmental pollution. To date, the mineralization of aragonite superstructures and the role of heavy alkyl-benzene sulfonate (HABS) in mineralization are still unclear. In this work, aragonite-based superstructures of CaCO₃ crystals were obtained in an O/W emulsion with HABS to help deepen the understanding of the diversified growth of CaCO₃ scaling in oilfields. As a result, rosette-like, bouquet-like, and dumbbell-shaped CaCO₃ crystals with vaterite–aragonite, aragonite, and calcite–aragonite phases were formed with 200 mg/L HABS concentration at 45 °C for 60 min and spherical vaterite phase stabilized at a high HABS concentration (800 mg/L and 1000 mg/L). Rhombohedral calcite content experienced a fluctuation of about 40% as the HABS concentration varied. Needle-like and bundle-like aragonite precipitates were generated with increasing temperatures from 65 °C to 85 °C. Thus, HABS affects the nucleation and growth of the precipitated CaCO₃ solid, leading to modifications in the structure and morphology of the crystals. The synergistic effect between HABS and temperature can regulate ion pairs with the calcium ions and block sites that are essential to the incorporation of new solutes into the crystal lattice, which leads to the heterogeneous nucleation of vaterite and aragonite on calcite, forming aragonite-based superstructures in kerosene emulsion. This work may enrich the understanding of CaCO₃ mineralization in oilfields, and also provide a novel strategy for manufacturing organic–inorganic composites. Full article

(This article belongs to the Special Issue Crystallization Process and Simulation Calculation, Second Edition)

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Review

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18 pages, 1378 KiB

Open AccessReview

Research Progress in the Industrial Crystallization of Citrate—A Review

by Yanyu Ma, Xueyou Qin, Hui Yan, Junjie Li, Chengwei Li, Mingke Lian, Xuemei Wei, Runpu Shen, Mingyang Chen, Kangli Li and Junbo Gong

Crystals 2023, 13(8), 1186; https://doi.org/10.3390/cryst13081186 - 30 Jul 2023

Cited by 1 | Viewed by 1753

Abstract

The citrate industry has a wide range of applications in food, pharmaceutical, and other fields. As a common class of food additives and functional supplements with tremendous development potential and strong core competitiveness, particles with good powder characteristics and functionalization are becoming one of the primary directions in the evolution of citrate into the high-end market. This article reviews the primary citrate crystallization techniques and examines the fundamental citrate crystallization mechanisms by describing citrate nucleation and growth during the industrial crystallization process. A variety of citrate hydrates are also summarized. The primary control conditions of the three essential product indices of purity, particle size, and grain shape are established. The need to take into account the density, fluidity, caking resistance, dissolution rate, suspension, bioavailability, and other indices of products is highlighted, along with applications for products that meet the purity and particle size requirements. While summarizing industrial citrate crystallization equipment, this paper also discusses the beneficial effect of continuous crystallization in achieving industrialization. Finally, the future development of citrate crystals is anticipated, and it is suggested that the combination of basic research and application research should be strengthened to explore the new application field of citrate crystals, and the automation and intelligence of the crystal preparation process should be realized as far as possible. Full article

(This article belongs to the Special Issue Crystallization Process and Simulation Calculation, Second Edition)

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13 pages, 1270 KiB

Open AccessReview

A Survey on Zeolite Synthesis and the Crystallization Process: Mechanism of Nucleation and Growth Steps

by Zahra Asgar Pour, Yasser A. Alassmy and Khaled O. Sebakhy

Crystals 2023, 13(6), 959; https://doi.org/10.3390/cryst13060959 - 15 Jun 2023

Cited by 3 | Viewed by 2343

Abstract

Zeolites, as a class of crystalline minerals, find a wide range of applications in various fields, such as catalysis, separation, and adsorption. More recently, these materials have also been developed for advanced applications, such as gas storage, medical applications, magnetic adsorption, and zeolitic-polymeric membranes. To effectively design zeolites for such intriguing applications, it is crucial to intelligently adjust their crystal size, morphology, and defect population in relation to crystal perfection. Optimizing these fundamental parameters necessitates a deep understanding of zeolite formation mechanisms, encompassing the thermodynamics and kinetics of nucleation steps as well as crystallite growth. In this review, we discuss the formation of zeolites from this perspective, drawing on recent studies that highlight new achievements in remodeling and modifying zeolite synthesis routes. The ultimate aim is to provide better comprehension and optimize the functionality of zeolites for the aforementioned applications. Full article

(This article belongs to the Special Issue Crystallization Process and Simulation Calculation, Second Edition)

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