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Current Issue
2023 Vol.40 Issue.1,
Published 2023-01-15
0
2023 Vol. 40 (1): 0-0 [
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2023 Vol. 40 (1): 1-1 [
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Methods of crystal structure prediction and typical applications
WANG Na, WANG Jingkang, FENG Han, ZHAO Jiawei, SONG Wenxi, LI Ao, WANG Ting, HUANG Xin, ZHOU Lina, HAO Hongxun
The microstructure of a substance is the basis for in-depth understanding of its macroscopic physical and chemical properties, and crystal structure prediction is one of the important research hot topics in the field of crystal engineering. In recent years, with the continuous improvement and progress of theoretical methods and the rapid development of computer technology, it is possible to theoretically predict the microstructure of substances only based on the chemical composition of the substances. In this review, several current mainstream crystal structure prediction theories and their basic principles were introduced in detail, the workflow and typical applications of crystal structure prediction programs based on different algorithms were emphasized.
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2023 Vol. 40 (1): 2-14 [
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208
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15
Application of organic cocrystal engineering strategy in sustained-release of agrochemicals
XIAO Yuntian, YIN Qiuxiang, WU Chuanhua, CUI Pingping, ZHOU Ling
Agrochemicals (such as insecticides, essential oils, and fertilizers) are crucial to the rapid growth of contemporary agriculture and public health. However, off-target activities like as drift, leaching, and surface runoff can drastically limit their effectiveness. Sustained-release technology can lessen or eliminate the environmental and economic concerns created by repeated application by limiting the environmental loss of agrochemicals (mostly pesticides and fertilizers) so that they can maintain effective concentrations for an extended length of time. In the field of agrochemicals, organic cocrystal engineering has been widely utilized as a successful method for adjusting the release rate. In this review, the concept of organic cocrystal engineering was first introduced, followed by a discussion of the application of organic cocrystal engineering in the sustained-release of agrochemicals. Finally, the prospects and challenges of organic cocrystal engineering strategy in the development of green agriculture were discussed.
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2023 Vol. 40 (1): 15-24 [
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237
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25
Regulation of pathological biomineralization processes by molecular additive and modified material surface
LI Zhonghua, MENG Yingshuang, ZHOU Cheng, CHANG Pei, JIANG Hanyu, JIANG Xiaobin
Minerals crystallization in body fluids and adhering to the surface of human tissues, causing inflammation, urinary calculi, blockage of the vessel, and damage to many physiological function when the biological environment deviates from normal or macromolecules fail to regulate the mineralization process. Thus, it is important to improve medical implantation anti-fouling and anti-scaling ability. To solve the above problems, it is urged to improve the thermodynamic and interface engineering of crystallization, which has outstanding interdisciplinary characteristics in the fields of chemical engineering, materials science and medicine. This paper starts with two strategies:change the environment of body fluids and design the surface of medical implant materials. Mechanisms of pathological mineralization are described. Crystallization regulation methods are then reviewed. Small molecules, macromolecules, nanoparticles, and polymer surfaces capable of inhibiting pathological mineralization are highlighted, and strategies for design effective inhibitors and mechanisms of inhibition of crystallization are discussed. The main problems in the inhibiting pathological mineralization are summarized, and the prospects on the development of inhibitor molecules and the design of antifouling surface are put forward.
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2023 Vol. 40 (1): 25-40 [
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247
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41
Recent advances of melt crystallization in pharmaceutical polymorphism
LI Shuting, LI Ao, LIU Binbin, LU Ming
Here we reviewed recent advances of melt crystallization in pharmaceutical polymorphism, including routine melt crystallization, polymer-assistant crystallization, nanoconfinement crystallization and melt microdroplet strategy for single-crystal cultivation. This work aims to promote the research in drug polymorphism and solid-state chemistry.
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2023 Vol. 40 (1): 41-52 [
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224
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3942KB] (
1021
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53
Process optimization based on the design of experiments for continuous crystallization of
L
-glutamic acid
ZHAO Mingyan, YANG Siwei, LIU Tao, YU Haichen
For using the continuous oscillatory baffled crystallizer (COBC) to conduct cooling crystallization of β form
L
-glutamic acid (LGA), a prediction model of product crystal size distribution (CSD) and optimization method of process operation conditions is proposed, based on the design of experiments. The oscillation frequency and cooling rate of two zones of the COBC are taken as the operation conditions to design a 3-factor and 3-level Box-Behnken experimental scheme. By measuring the chord length distribution (CLD) of crystal products under different experimental conditions, a prediction model of the product CSD is constructed based on double-layer basis functions. Then an objective function related to the target CSD and product yield is introduced to establish an optimization method of the process operation conditions, based on the above prediction model. The effectiveness and advantages of the proposed method are verified by simulation and experiments on the cooling crystallization process of β form LGA.
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2023 Vol. 40 (1): 53-59 [
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231
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Development and application of multi-parameter feedback control system for crystallization
LIU Shiyuan, LI Binghui, TANG Kai, SUN Liangjie, WEI Guixuan, JIANG Yanbin
Crystallization is an important separation and purification unit operation, and the nature of crystals determines the value and use of pharmaceutical products. With the rapid development of the chemical industry and the pharmaceutical industry, the traditional trial-and-error crystallization research ideas can no longer meet the needs of efficiency, flexibility and economy. In view of this situation, based on the new idea of "Quality by Design (QbD)" and combined with a variety of process analysis techniques, this study independently developed a multi-parameter feedback control system for crystallization. Disodium 5'-ribonucleotide and
β
-artemether were used as model respectively. The application of the multi-parameter feedback control system in the kinetic study and modeling of the crystallization process has been investigated. The results show that the multi-parameter feedback control system not only has guiding significance for the control of crystallization process and the elaboration of crystallization mechanism, but also has good application prospects in the pharmaceutical field.
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2023 Vol. 40 (1): 60-71 [
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231
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Influence of EDTA-2Na on continuous steady state crystallization of monoammonium phosphate (MAP)
QIU Kejia, WU Jingli, LI Xiaobin, XU Dehua, ZHANG Zhiye, WANG Xinlong
Aiming at the problems of the production of high-purity monoammonium phosphate (MAP) by wet process phosphoric acid, such as low yield of phosphorus, difficult utilization of mother liquor and high content of metal ions in crystal, this research put forward a new method of chelation for producing high-purity MAP. Chelator EDTA-2Na was introduced to chelate metal ions to reduce the impurities in crystal during the process of MAP crystallization. In this paper, Focus beam reflectance measurement (FBRM) on-line particle monitoring technology and OptiMax automatic reactor with accurate temperature control module were used to measure the solubility and metastable zone width data. Additionally, the influence of EDTA-2Na on the chord length distribution, morphology, cell parameters of MAP crystal was analyzed, and the effect of EDTA-2Na on the continuous steady state crystallization of MAP was systematically studied.
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2023 Vol. 40 (1): 72-80 [
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The effect of chelating agents on the crystallization process of potassium dihydrogen phosphate prepared by wet-process phosphoric acid
TANG Jianwei, LIU Yehao, LIU Xu, YU Jie, WANG Baoming, LIU Yong, HUA Quanxian, LIU Pengfei
The production cost of wet process phosphoric acid is low, but the impurity content is high, and the quality of potassium dihydrogen phosphate (KDP) product prepared from wet process phosphoric acid is low. The preparation of large columnar potassium dihydrogen phosphate crystal by neutralization method was studied, using industrial wet process phosphoric acid with high impurity content as raw material. The effects of the amount of chelating agent, cooling rate and stirring rate on the crystallization process of potassium dihydrogen phosphate were studied. The purity, yield, crystallization rate and crystal morphology of potassium dihydrogen phosphate were investigated. And the mother liquor circulation experiment was carried out. The results show that the chelating agent can effectively eliminate the inhibition of impurity ions on the crystallization process. The optimum crystallization conditions were as follows:the amount of chelating agent was 0.70%, the stirring rate was 100 r·min
-1
, and the cooling rate was 0.1℃·min
-1
. Under this condition, the crystal appearance of potassium dihydrogen phosphate obtained is columnar large particles, with purity of 99.91%, average particle size of 1.38 mm, and crystallization rate of 0.128 g·min
-1
, reaching the fertilizer grade potassium dihydrogen phosphate superior product standard (HG/T 2321-2016); the single yield of phosphorus is 49.86%. The crystal purity, crystal form, yield and other indicators of potassium dihydrogen phosphate produced by mother liquor recycling are all up to standard.
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2023 Vol. 40 (1): 81-89 [
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The dual feed crystallization process of ceftazidime
WANG Jing, SUN Hua, YANG Mengde, LIU Baoshu
To solve the problems of ceftazidime crystalline product coalescence, crystal habit difference, and uneven particle size distribution, the dual feed crystallization was used to control the crystallization environment within the metastable zone, successfully avoiding the spontaneous nucleation, and the operation was simple and easy to control. The influences of initial concentration, feeding speed, stirring rate, temperature and crystal growing time on the yield, crystal habits and crystal size distribution of products were studied using single factor experimental method. The optimum operation conditions were as follow:at 0.33 g·g
-1
initial concentration, 0.14 mL·min
-1
feeding speed, 27℃, 60 min crystal growing time, stirring rate of 250 r·min
-1
,the flake crystal products with whole crystal habits and homogeneous size distribution were obtained, a median particle size of 184 μm and diameter distance of 1.290, and the yield can reach 80%.
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2023 Vol. 40 (1): 90-95 [
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206
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637
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96
Study on continuous crystallization of cefradine
XIE Chenxin, DU Xue, YUAN Mengjie, LIU Baoshu, YANG Mengde, SUN Hua
In this study, a three-stage mixed suspension mixed product discharge crystallizer (MSMPR) was used to conduct the continuous crystallization of cefradine. The effects of a series of crystallization conditions, such as crystallization point, seed addition amount, concentration of raw material liquid, the residence time, crystallization system temperature and stirring rate, on the yield and particle size distribution of cefradine were studied through single factor experiments. The continuous crystallization process parameters of cefradine were optimized. The optimized process parameters were obtained through experiment:the crystallization temperature was 293.15 K, the stirring rate was 180 r·min
-1
, the pH of crystallization point was 2.85, the seed addition amount was 3% (mass fraction), the concentration of cefradine liquid was 11% (mass fraction) and the residence time was 33.3 min. The continuous crystal product of cefradine was obtained with average particle size of 85.3 μm and yield of 76.53%.
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2023 Vol. 40 (1): 96-103 [
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217
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704
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104
Preparation of MIL-53-NH-L-mal nanocrystals and its application in the separation of 1-phenylethanol
XU Yue, FU Yujia, ZHANG Lijuan, LU Jie
The PSM method was successfully applied to graft L-mal to the uncoordinated amino group of metal-organic frameworks (MOFs) to prepare homochiral MIL-53-NH-L-mal nanocrystals. FT-IR, PXRD, SEM and TGA were utilized to explore the structure and properties of the synthesized nanocrystals. In order to obtain the enantiomers of 1-phenylethanol, the as-prepared MIL-53-NH-L-mal nanocrystals were used as solid phase extraction (SPE) column packing. The parameters such as sample concentration and volume of 1-phenylethanol, dosage of SPE agent, eluent composition and volume for the separation of 1-phenylethanol were investigated. Meanwhile, the recovery and recycling properties of MIL-53-NH-L-mal nanocrystals were also studied. When the column packing was 200 mg, the sample volume and concentration were 1.0 mL and 200 mg·L
-1
, respectively and the eluent was hexane/DCM (volume ratio 95/5), the enantiomeric excess value(ee) of separation of 1-phenylethanol can reach 15.86%.
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2023 Vol. 40 (1): 104-111 [
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255
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Influences of ionic liquids on morphology and activity of lysozyme crystal
LI Na, WANG Zhanzhong
In this study, egg white lysozyme was used as a model protein, crystals were prepared by cooling crystallization and the activity of lysozyme crystal was determined by the turbidity method, and changes in morphology and activity of lysozyme crystals were investigated under the condition of adding four kinds of hydrophilic ionic liquids (ILs) respectively. The four ILs are 1-butyl-3 methylimidazolium tetrafluoroborate ([C
4
mim]BF
4
), 1-butyl-3 methylimidazolium chloride ([C
4
mim]Cl), 1-butyl-3 methylimidazolium bromide ([C
4
mim]Br) and 1,3 dimethylimidazolium iodide ([dmim]I). The crystal morphology of the lysozyme during the crystallization process was analyzed by optical microscopy, and the results showed that the addition of IL affects the morphology and size of the lysozyme crystal.[C
4
mim]BF
4
mediates lysozyme to form rod-like crystals. Both[C
4
mim]Cl and[C
4
mim]Br do not change the morphology of lysozyme crystals but promote the growth of lysozyme crystals compared with no IL addition. In the presence of[C
4
mim]Cl and[C
4
mim]Br, lysozyme crystals are square and increase in size. When[dmim]I was added, lysozyme shows needle-like crystals. The activity of the lysozyme crystal was determined by turbidimetry. The results show that different ILs have different effects on the activity of lysozyme crystals. Among them, the addition of[C
4
mim]BF
4
and[dmim]I decreased the activity of lysozyme crystals, while the addition of[C
4
mim]Cl and[C
4
mim]Br increased the activity of enzyme crystals.
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2023 Vol. 40 (1): 112-119 [
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215
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Polymorphs and crystal forms transformation of olaparib
ZHANG Jiao, HUANG Xin, HU Ruixin, LI Hongming
Olaparib is the first marketed poly-ADP-ribose polymerase inhibitor in the worldwide. In this paper, isostructural solvates phenomenon of olaparib were studied, it is found that isostructural solvates were determined to be isolated structure by single crystal of tetrahydrofuran solvate. Then, the thermodynamic stability relationship of anhydrous polymorph A and L was studied, and the possible reasons for the abnormal transformation from stable form to metastable form in organic solvents were analyzed. Furthermore, the effects of temperature and water ratio on the phase transition processes of Form A and hydrate Form H were investigated.
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2023 Vol. 40 (1): 120-126 [
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127
Determination and correlation of phase equilibrium of ternary system NH
4
H
2
PO
4
-NH
4
Cl-H
2
O at different temperatures
MENG Zeyu, ZHU Jing, CHEN Liqiong, ZHANG Jie, LI Tianxiang
The solid-liquid equilibrium of the ternary system NH
4
H
2
PO
4
-NH
4
Cl-H
2
O at 303.15, 323.15, 333.15, 343.15 K was studied by isothermal solution equilibrium method. The equilibrium solid composition was identified by the combination of wet slag method and X-ray diffraction method, and the equilibrium phase diagrams of the ternary system at different temperatures were drawn. The results show that there is a co-saturation point, two univariate curves and three crystallization regions in the phase diagram of the system at various temperatures. The Pitzer-Harvie-Weare model was used to correlate the experimental data. The relative average deviation (RAD) and root mean square deviation (RMSD) between the calculated and experimental values were 3.18 and 0.98, respectively. The experimental results can provide necessary thermodynamic data for the study of co-crystallization of the system.
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2023 Vol. 40 (1): 127-137 [
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246
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945
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138
Cocrystals of silybin with salicylic acid, syringic acid and salicylamide
QI Jinwei, ZHANG Kunfei, HAN Jian, LI Jihui, ZHANG Huixin, CHEN Jianxin
Aiming at the problems of poor solubility and low bioavailability of silybin in water and lipid medium, the pharmaceutical cocrystal technology can improve the physicochemical properties of drug solubility, dissolution rate, bioavailability and stability without changing the drug efficacy. Silybin-salicylic acid, silybin-syringic acid and silybin-salicylamide were successfully prepared by solvent evaporation in different solvents. The formation of eutectic was determined by X-ray diffraction, Fourier transform infrared optocoupler and other characterization methods, and the solubility of three kinds of eutectic was measured. The results showed that the three eutectics increased the solubility of silybin in water.
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2023 Vol. 40 (1): 138-146 [
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279
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5774KB] (
1029
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