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CCS Chemistry 2024年第6期6卷 1439-1447页

作者： Wenjie Kuang Bo Jing Songgu Wu junbo gong State Key Laboratory of Chemical Engineering School of Chemical Engineering and TechnologyTianjin UniversityTianjin 300072 Collaborative Innovation Center of Chemical Science and Engineering Tianjin 300072

Multidimensional mechanical flexible organic crystals with tunable optoelectronic properties hold significant promise for practical application in complicated environmental ***,based on a newly designed“flexible”Schiff base small molecule with chirality,we presented a compatibly bendable and twistable organic single crystal with circularly polarized luminescence for the first ***,the twodimensional elastic bending of the chiral crystal was realized at both room and liquid nitrogen temperatures,along with recoverable plastic twisting at room ***,circular dichroism and circularly polarized luminescence spectroscopy were employed to characterize the chiral enantiomer in solution and the solid *** design strategy provides a new perspective for the future construction of chiroptical flexible crystal materials.

关键词： organic crystal multidimensional flexibility circularly polarized luminescence low-temperature resistance

Strategies for enhancing peroxymonosulfate activation by heterogenous metal-based catalysis:A review

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Chinese Journal of Chemical Engineering 2022年第10期50卷 12-28页

作者： Jiahao Wei Fan Li Lina Zhou Dandan Han junbo gong State Key Laboratory of Chemical Engineering School of Chemical Engineering and TechnologyTianjin UniversityTianjin 300072China The Co-Innovation Center of Chemistry and Chemical Engineering of Tianjin Tianjin 300072China

Sulfate radical-advanced oxidation processes(SR-AOPs)are promising technologies for organic pollutants *** metal-based catalysis has been widely studied and applied to activate peroxymonosulfate(PMS)for producing sulfate *** highly efficient catalysts is crucial for future extensive ***,the catalytic activity is mainly determined by mass and electron *** paper aims to overview the recent enhancement strategies for developing heterogeneous metalbased catalysts as effective PMS *** main strategies,including surface engineering,structural engineering,electronic modulation,external energy assistance,and membrane filtration enhancement,are *** potential mechanisms for improving catalytic activity are also ***,the challenges and future research prospects of heterogenous metal-based catalysis in SR-AOPs are *** work is hoped to guide the rational design of highly efficient heterogenous catalysts in SR-AOPs.

关键词： Peroxymonosulfate Heterogeneous catalyst Sulfate radical-advancedoxidation processes(SR-AOPs) Water treatment Enhancement strategies

Research progress on preparation and purification of fluorine-containing chemicals in lithium-ion batteries

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Chinese Journal of Chemical Engineering 2022年第1期35卷 73-84页

作者： Xiaobin Liu Zhenguo Gao Jingcai Cheng junbo gong Jingkang Wang State Key Laboratory of Chemical Engineering School of Chemical Engineering and TechnologyTianjin UniversityTianjin 300072China CAS Key Laboratory of Green Process and Engineering Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China The Co-Innovation Center of Chemistry and Chemical Engineering of Tianjin Tianjin 300072China

With the development of digital products,electric vehicles and energy storage technology,electronic chemicals play an increasingly prominent role in the field of new energy such as lithium-ion *** chemicals have attracted extensive attention in various *** of high-end electronic chemicals are high purity and low impurity content,which requires a very strict separation and purification *** present,crystallization is a key technology for their separation and purification of electronic *** this work,the representative fluorine-containing compounds in cathode and anode materials,separator and electrolyte of lithium-ion batteries are *** latest technologies for the preparation and purification of four kinds of fluorine-containing battery chemicals by crystallization technology are *** addition,the research prospects and suggestions are put forward for the separation of fluorine-containing battery chemicals.

关键词： Battery chemicals Lithium-ion batteries Crystallization Fluorine-containing chemicals

Exploring the influence of crystal packing on the optical-physical property of quercetin-based binary and ternary solid forms

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Chinese Chemical Letters 2023年第6期34卷 346-349页

作者： Zhonghua Li Jianmin Zhou Xin Zhang Songgu Wu junbo gong State Key Laboratory of Chemical Engineering School of Chemical Engineering and TechnologyTianjin UniversityTianjin 300072China Chemistry and Chemical Engineering Guangdong Laboratory Shantou 515031China Haihe Laboratory of Sustainable Chemical Transformations Tianjin 300192China

The co-crystallization of quercetin(Qur)with a flexible molecule 4-(4-pyridinyldisulfanyl)pyridine(DPDS)in different solvents and conditions was investigated,yielded five multi-component crystalline phases and characterized with X-ray diffractions and thermal *** the crystal system of Qur-DPDSMe OH and Qur-DPDS-Dioxane is the same,the desolvation results revealed that Qur-DPDS-Me OH transformed to Qur-DPDS when Me OH solvent molecules escape from the lattice,while Qur-DPDS-Dioxane transformed to Qur-DPDS-II through a similar process,which is same with *** two cocrystal polymorphs Qur-DPDS and Qur-DPDS-II obey an enantiotropic ***,the formation of cocrystal solvates improves the packing efficiency of *** structure analysis showed that hydrogen bonds and conformations of the corresponding parent molecules play a major role in molecular assembly and crystal packing patterns,thus bring different physicochemical ***,the fluorescence spectra and quantum-chemical calculations were carried out to explore the difference in the optical-physical properties.

关键词： Natural plant pigment Cocrystal Solvate Crystal structure Molecular conformation Intermolecular interaction

A new strategy to design isostructural salts: The case of the antitumor drug dimethylaminomicheliolide

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Chinese Chemical Letters 2023年第2期34卷 150-153页

作者： Zhonghua Li Haibin Qu Lan Fang Songgu Wu junbo gong State Key Laboratory of Chemical Engineering School of Chemical Engineering and TechnologyTianjin UniversityTianjin 300072China Chemistry and Chemical Engineering Guangdong Laboratory Shantou 515031China

Isostructural multicomponent crystals provide a promising way for fine-tuning physicochemical properties, whereas their design remains quite challenging. The purpose of this work was to provide a new strategy for obtaining isostructural multicomponent crystals by introducing coformers with functional group positional isomerism. Five isostructural salts of an antitumor drug dimethylaminomicheliolide(DMAMCL) were reported and designed with a series of dihydroxybenzoic acid regioisomers for the first time, which were identified by power and single-crystal X-ray diffractions. Similar lattice parameters suggested these obtained salts may have the same crystal packing mode. The quantitative similarity parameters via XPac, Crystal CMP and Mercury program further proved these crystal structures are3D isostructural. Hirshfeld surface maps and 2D fingerprint plots show that the isostructural salts have similar intermolecular interactions. Compared with DMAMCL, obvious improvement was observed in the thermal stability, hygroscopicity, and solubility of these isostructural salts. Meanwhile, isostructural crystals may have different physicochemical properties, even though the shape and molecular size are similar and the packing of crystal structures is equally matched.

关键词： Dimethylaminomicheliolide Crystal engineering Isostructural salt Intermolecular interactions Thermal analysis Hygroscopicity Solubility

Dissolution behavior,thermodynamic and kinetic analysis of malonamide by experimental measurement and molecular simulation

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Chinese Journal of Chemical Engineering 2023年第1期53卷 260-269页

作者： Peng Yang Shengzhe Jia Yan Wang Zongqiu Li Songgu Wu Jingkang Wang junbo gong School of Chemical Engineering and Technology State Key Laboratory of Chemical EngineeringTianjin UniversityTianjin 300072China School of Pharmaceutical Sciences(Shandong Analysis and Testing Center) Qilu University of Technology(Shandong Academy of Sciences)Jinan 250014China

In this study,the solid structure,dissolution behavior,thermodynamic properties and nucleation kinetics of malonamide were ***,the Hirshfeld surface analysis and molecular electrostatic potential surface were plotted to reveal the percentage contribution of various intermolecular contacts and location of the strongest hydrogen ***,the solubility of malonamide in 12 solvents was determined by dynamic method at temperatures from 278.15 K to 318.15 *** thermodynamic models were applied to analyze solubility *** addition,the thermodynamic properties were calculated to further analyze and discuss the dissolution behavior of ***,the physicochemical properties of solvents were explored to express the solvent *** results illustrate“like dissolves like”,“mass transfer”and“solvent–solute interaction”rules play the synergistic effects on the dissolution *** molecular dynamic simulation,including radial distribution function analysis and solvent free energy,was used to further explain the dissolution *** last,the nucleation rate and effective interfacial energy in methanol solvent was measured and calculated to reveal the nucleation behaviour.

关键词： Malonamide Solubility Thermodynamic properties Molecular simulation Nucleation rate

电子级磷酸的纯化精制技术发展现状与研究进展

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化工学报 2024年第1期75卷 1-19页

作者：余留洋刘书博贾晟哲马航万邦隆苏琦雯王静康汤伟伟贺豫娟龚俊波天津大学化工学院化学工程联合国家重点实验室天津300072 云南云天化股份有限公司研发中心云南昆明650000

电子级磷酸作为一种超高纯化学试剂,主要用于微电子行业中芯片的清洗与蚀刻,其纯度会显著影响电子元器件的成品率、电性能以及可靠性。然而,极低杂质(10^(-9)水平)的高端电子级磷酸,对于化工分离纯化技术的要求极高。从电子级磷酸在芯... 详细信息

电子级磷酸作为一种超高纯化学试剂,主要用于微电子行业中芯片的清洗与蚀刻,其纯度会显著影响电子元器件的成品率、电性能以及可靠性。然而,极低杂质(10^(-9)水平)的高端电子级磷酸,对于化工分离纯化技术的要求极高。从电子级磷酸在芯片清洗与蚀刻方面的应用出发,梳理了电子级磷酸产品的主要国内外标准,概述了杂质离子的主要分析监测方法。重点综述了电子磷酸的制备和纯化精制方法,特别是结晶法在磷酸深度净化方面的显著优势,最后,对电子级磷酸的净化技术发展做出了前景展望。

关键词：电子级磷酸电子材料纯化结晶技术集成痕量杂质

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Ultrasound assisted crystallization of cephalexin monohydrate:Nucleation mechanism and crystal habit control

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Chinese Journal of Chemical Engineering 2022年第1期35卷 430-440页

作者： Zeren Shang Mingchen Li Baohong Hou Junli Zhang Kuo Wang Weiguo Hu Tong Deng junbo gong Songgu Wu School of Chemical Engineering and Technology State Key Laboratory of Chemical EngineeringTianjin UniversityTianjin 300072China North China Pharmaceutical Co. Ltd.Shijiazhuang 050015China

With the high-quality requirements for cephalexin monohydrate,developing a robust and practical crystallization process to produce cephalexin monohydrate with good crystal habit,appropriate aspect ratio and high bulk density as well as suitable flowability is urgently *** research has explored the influence of ultrasound on crystallization of cephalexin monohydrate in terms of nucleation mechanism and crystal habit *** results of metastable zone width and induction time measurement showed the presence of ultrasound irradiation can narrow the metastable zone and shorten induction *** phenomena generated by ultrasound were used to qualitatively explain the mechanism of ultrasound promoting nucleation of cephalexin ***,on the basis of classical nucleation theory and induction time data,a series of nucleation-related parameters(such as crystalliquid interfacial tension,radius of the critical nucleus and etc.)were calculated and showed a decreasing trend under ultrasound *** diffusion coefficient of the studied system was also determined to increase by 72.73%under *** changes in these parameters have quantitatively confirmed the mechanism of ultrasound influence on the nucleation *** further,the calculated surface entropy factor has confirmed that the growth of cephalexin monohydrate follows continuous growth mechanism under the research conditions of this *** the exploration of crystallization conditions,it is found that suitable ultrasonic treatment,seeding,supersaturation control and removal of fine crystals are conducive to improving the quality of cephalexin monohydrate *** the crystallization process coupled continuous ultrasound irradiation with fine-crystal dissolution policy has achieved the controllable production of monodisperse cephalexin monohydrate crystal with good performance.

关键词： Cephalexin monohydrate Sonocrystallization Nucleation kinetics Fine-crystal dissolution policy Crystal habit control

Machine learning-based solubility prediction and methodology evaluation of active pharmaceutical ingredients in industrial crystallization

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Frontiers of Chemical Science and Engineering 2022年第4期16卷 523-535页

作者： Yiming Ma Zhenguo Gao Peng Shi Mingyang Chen Songgu Wu Chao Yang Jing-Kang Wang Jingcai Cheng junbo gong School of Chemical Engineering and Technology State Key Laboratory of Chemical EngineeringTianjin UniversityTianjin 300072China The Co-Innovation Center of Chemistry and Chemical Engineering of Tianjin Tianjin 300072China Key Laboratory of Green Process and Engineering Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China

Solubility has been widely regarded as a fundamental property of small molecule drugs and drug candidates,as it has a profound impact on the crystallization *** prediction,as an alternative to experiments which can reduce waste and improve crystallization process efficiency,has attracted increasing ***,there are still many urgent challenges thus *** we used seven descriptors based on understanding dissolution behavior to establish two solubility prediction models by machine learning *** solubility data of 120 active pharmaceutical ingredients(APIs)in ethanol were considered in the prediction models,which were constructed by random decision forests and artificial neural network with optimized data structure and model ***,a comparison with traditional prediction methods including the modified solubility equation and the quantitative structure-property relationships model was carried *** highest accuracy shown by the testing set proves that the ML models have the best solubility prediction *** linear regression and stepwise regression were used to further investigate the critical factor in determining solubility *** results revealed that the API properties and the solute-solvent interaction both provide a nonnegligible contribution to the solubility value.

关键词： solubility prediction machine learning artificial neural network random decision forests

Design spherical particles of potassium peroxymonosulfate compound salt with high stability and good powder properties via an agglomeration-dissolution mechanism

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Particuology 2023年第9期80卷 157-169页

作者： Shanshan Feng Changyou Yu Shilin Guo Jinbo Ouyang Fei Yin Xiaodong Zhang Yongjian Zhang Mingyang Chen Dandan Han junbo gong Jingkang Wang State Key Laboratory of Chemical Engineering School of Chemical Engineering and TechnologyTianjin UniversityTianjin300072China Haihe Laboratory of Sustainable Chemical Transformations Tianjin300192China Institute of Shaoxing Tianjin UniversityZhejiang312300China School of Chemistry Biology and Materials ScienceEast China University of TechnologyNanchang330013China Zhejiang Jinke Daily Chemical Materials Co. Ltd.Zhejiang312300China

With the outbreak of COVID-19,disinfection protection has become a necessary measure to prevent *** a new type of disinfectant,potassium peroxymonosulfate compound salt(PMS)has the advantages of good bactericidal effect,non-toxicity,high safety and ***,the current PMS products with irregular particle shapes lead to poor flowability,high hygroscopicity,poor stability of reactive oxygen species(ROS)and serious caking *** this work,an agglomeration-dissolution mechanism was designed to prepare spherical PMS particles with large size(>300μm)and high sphericity(up to 90%),effectively addressing the above ***(dissolution and abrasion)is the key to improving sphericity,which is mainly controlled by the design of the heating mode,residence time and stirring *** with the irregular PMS particles,the large spherical particles present better flowability(angle of repose decreased by 35.80%,Carr's index decreased by 64.29%,Hausner's ratio decreased by 19.14%),lower hygroscopicity(decreased by 38.0%),lower caking ratio(decreased by 84.50%),and higher stability(the monthly loss of ROS was reduced by 61.68%).The agglomeration-dissolution mechanism demonstrates the crystallization,agglomeration,dissolution and abrasion process of inorganic salt crystals,providing an opportunity to prepare high-end inorganic crystal materials with high-quality morphologies.

关键词： Potassium peroxymonosulfate compound salt Spherical crystallization Agglomeration Dissolution Disinfection protection