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Theoretical insights into influence of additives on sulfamethoxazole crystal growth kinetics and mechanisms

《化学科学与工程前沿（英文）》 2023年 第17卷 第10期   页码 1503-1515 doi: 10.1007/s11705-022-2294-4

摘要： In this work, the influence of the initial chemical potential gradient, stirring speed, and polymer type on sulfamethoxazole (SMX) crystal growth kinetics was systematically investigated through density functional theory (DFT) calculations, experimental measurements and the two-step chemical potential gradient model. To investigate the influence of different conditions on the thermodynamic driving force of SMX crystal growth, SMX solubilities in different polymer solutions were studied. Four model polymers effectively improved SMX solubility. It was further found that polyvinylpyrrolidone (PVP) and hydroxypropyl methyl cellulose (HPMC) played a crucial role in inhibiting SMX crystal growth. However, polyethylene glycol (PEG) promoted SMX crystal growth. The effect of the polymer on the crystal growth mechanisms of SMX was further analyzed by the two-step chemical potential gradient model. In the system containing PEG 6000, crystal growth is dominated by the surface reaction. However, in the system containing PEG 20000, crystal growth is dominated by both the surface reaction and diffusion. In addition, DFT calculations results showed that HPMC and PVP could form strong and stable binding energies with SMX, indicating that PVP and HPMC had the potential ability to inhibit SMX crystal growth.

关键词： insoluble drugs     polymer     inhibition crystallization     crystal growth kinetics     DFT calculations    

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Computer modeling of crystal growth of silicon for solar cells

Lijun LIU, Xin LIU, Zaoyang LI, Koichi KAKIMOTO

《能源前沿（英文）》 2011年 第5卷 第3期   页码 305-312 doi: 10.1007/s11708-011-0155-9

摘要： A computer simulator with a global model of heat transfer during crystal growth of Si for solar cells is developed. The convective, conductive, and radiative heat transfers in the furnace are solved together in a coupled manner using the finite volume method. A three-dimensional (3D) global heat transfer model with 3D features is especially made suitable for any crystal growth, while the requirement for computer resources is kept permissible for engineering applications. A structured/unstructured combined mesh scheme is proposed to improve the efficiency and accuracy of the simulation. A dynamic model for the melt-crystal (mc) interface is developed to predict the phase interface behavior in a crystal growth process. Dynamic models for impurities and precipitates are also incorporated into the simulator. Applications of the computer simulator to Czochralski (CZ) growth processes and directional solidification processes of Si crystals for solar cells are introduced. Some typical results, including the turbulent melt flow in a large-scale crucible of a CZ-Si process, the dynamic behaviors of the mc interface, and the transport and distributions of impurities and precipitates, such as oxygen, carbon, and SiC particles, are presented and discussed. The findings show the importance of computer modeling as an effective tool in the analysis and improvement of crystal growth processes and furnace designs for solar Si material.

关键词： computer modeling     silicon     crystal growth     solar cells    

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Determination of growth kinetics of microorganisms linked with 1,4-dioxane degradation in a consortium

《环境科学与工程前沿（英文）》 2022年 第16卷 第5期 doi: 10.1007/s11783-022-1567-y

摘要：

● Evaluated three methods for determining the consortia’s growth kinetics.

关键词： Biodegradation     1     4-Dioxane     Kinetics     Microbial consortium     16S rRNA    

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roughening transition and missing regime transition of melt crystallized polybutene-1 tetragonal phase: growthkinetics analysis

Motoi YAMASHITA

《化学科学与工程前沿（英文）》 2009年 第3卷 第2期   页码 125-134 doi: 10.1007/s11705-009-0001-3

摘要： The morphology and lateral growth rate of polybutene-1 ( -PB1) have been investigated for crystallization from the melt over a wide range of crystallization temperatures from 50 to 110°C. The morphology of -PB1 crystals is a rounded shape at crystallization temperatures lower than 85°C, while lamellar single crystals possess faceted morphology at higher crystallization temperatures. The kinetic roughening transition occurs around 85°C. The nucleation and growth mechanism for crystallization does not work below 85°C, since the growth face is rough. However, the growth rate shows the supercooling dependence derived from the nucleation and growth mechanism. The nucleation theory seems still to work even for rough surface growth. Possible mechanisms for the crystal growth of this polymer are discussed.

关键词： isotactic polybutene-1     tetragonal phase (form Ⅱ)     melt crystallization     growth rate     kinetic roughening     morphology    

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Numerical investigation of the influence of kinetics and shape factor on barium sulfate precipitation

Zheng WANG, Zai-Sha MAO, Chao YANG, Qinghua ZHANG, Jingcai CHENG

《化学科学与工程前沿（英文）》 2009年 第3卷 第3期   页码 272-281 doi: 10.1007/s11705-009-0023-x

摘要： The effect of kinetics and shape factor on barium sulfate precipitation in a continuous stirred tank has been investigated numerically through solving the standard momentum and mass transport equations in combination with the moment equations for crystal population balance. The numerical method was validated with the literature data. The simulated results include the distribution of the local supersaturation ratio in the reactor, the mean crystal size, and the coefficient of variation. The simulation results show that the value of shape factor used in the model affected greatly the mean crystal size and the moments of the crystal size distribution. The influence of the kinetic expressions on the simulation is also analyzed. It is important to investigate the relationship of the shape factor with the precipitator type and other operation conditions to obtain reliable simulation results and suitable kinetic equations of crystal nucleation and growth rates.

关键词： stirred tank     numerical simulation     precipitation     shape factor     crystal kinetics    

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Kinetics of UV curable alkyl 3-mercaptopropionate-vinyl silizane

SONG Jiale, CHEN Lixin, WANG Yazhou, CHEN Weiwei, WANG Rumin

《化学科学与工程前沿（英文）》 2008年 第2卷 第4期   页码 390-395 doi: 10.1007/s11705-008-0080-6

摘要： Photopolymerization of vinyl-containing liquid silizane preceramic monomers copolymerized with thiol monomers, based on a step-growth radical polymerization mechanism, is a novel, rapid, inexpensive and simple technique for producing preceramic structures from liquid precursors. The kinetics of alkyl 3-mercptopropionate-vinyl silizane under UV irradiation is investigated by using real-time Fourier transform infrared (FT-IR) and photo-differential scanning calorimetry (photo-DSC). The experimental results show preliminarily that: (1) about 80% conversion of vinyl group has been achieved in the presence of a low concentration photoinitiator under UV irradiation; (2) by increasing the functionalities of the thiol group, the peak rate of copolymerization increases and the final conversion of the vinyl group decreases; (3) the copolymerization is primarily a bimolecular radical termination process; (4) the copolymerization is first-order, i.e., its rate is proportional to the vinyl group concentration and independent of the concentration of thiol group.

关键词： step-growth     irradiation     bimolecular     preceramic     concentration photoinitiator    

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Dynamic modulation performance of ferroelectric liquid crystal polarization rotators and Mueller matrix

Song ZHANG, Lelun WANG, Anze YI, Honggang GU, Xiuguo CHEN, Hao JIANG, Shiyuan LIU

《机械工程前沿（英文）》 2020年 第15卷 第2期   页码 256-264 doi: 10.1007/s11465-019-0573-7

摘要： A ferroelectric liquid crystal polarization rotator (FLCPR) has been widely used in polarization measurement due to its fast and stable modulation characteristics. The accurate characterization of the modulation performance of FLCPR directly affects the measurement accuracy of the instrument based on liquid crystal modulation. In this study, FLCPR is accurately characterized using a self-developed high-speed Stokes polarimeter. Strong linear and weak circular birefringence are observed during modulation processes, and all the optical parameters of FLCPR are dependent on driving voltage. A dual FLCPR-based Mueller matrix polarimeter is designed on the basis of the Stokes polarimeter. The designed polarimeter combines the advantages of the high modulation frequency of FLCPR and the ultrahigh temporal resolution of the fast polarization measurement system in the Stokes polarimeter. The optimal configuration of the designed polarizer is predicted in accordance with singular value decomposition. A simulated thickness measurement of a 24 nm standard SiO thin film is performed using the optimal configuration. Results show that the relative error in thickness measurement caused by using the unsatisfactory modulation characteristics of FLCPR reaches up to −4.34%. This finding demonstrates the importance of the accurate characterization of FLCPR in developing a Mueller matrix polarizer.

关键词： ferroelectric liquid crystal polarization rotator (FLCPR)     dual liquid crystal Mueller matrix polarizer     design and optimization    

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Research progress on ultra-precision machining technologies for soft-brittle crystal materials

Hang GAO,Xu WANG,Dongming GUO,Yuchuan CHEN

《机械工程前沿（英文）》 2017年 第12卷 第1期   页码 77-88 doi: 10.1007/s11465-017-0411-8

摘要：

Soft-brittle crystal materials are widely used in many fields, especially optics and microelectronics. However, these materials are difficult to machine through traditional machining methods because of their brittle, soft, and anisotropic nature. In this article, the characteristics and machining difficulties of soft-brittle and crystals are presented. Moreover, the latest research progress of novel machining technologies and their applications for soft-brittle crystals are introduced by using some representative materials (e.g., potassium dihydrogen phosphate (KDP), cadmium zinc telluride (CZT)) as examples. This article reviews the research progress of soft-brittle crystals processing.

关键词： brittle     soft     functional crystal     ultra-precision machining    

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Lamellar thickness transition of melt-crystallized polybuten-1 tetragonal phase: configurational change in chain folding directions

Motoi YAMASHITA

《化学科学与工程前沿（英文）》 2009年 第3卷 第1期   页码 26-32 doi: 10.1007/s11705-009-0002-2

摘要： Lamellar crystal thickness of isotactic polybutene-1 ( -PB1) have been investigated for crystallization in the melt over a wide range of crystallization temperature from 40°C to 90°C by small angle X-ray scattering experiments and density measurements. The crystal thickness demonstrates two linear dependences on inverse supercooling and a transition from one dependence to the other has been observed around = 65°C. Each of the two dependences obeys the nucleation theory in the high and low supercooling ranges, respectively. Chain folding free energy determined from the low supercooling range is larger than that determined from the high supercooling range. Possible mechanisms for the transition are discussed taking account of entropy of chain folding directions.

关键词： isotactic polybutene-1     tetragonal phase     crystal thickness     melt growth     chain folding     small angle X-ray scattering     nucleation theory     end surface free energy    

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Crystal-to-crystal transformation from the triclinic to the cubic crystal system by partial desolvation

Qianqian Guo, Irmgard Kalf, Ulli Englert

《化学科学与工程前沿（英文）》 2018年 第12卷 第3期   页码 433-439 doi: 10.1007/s11705-018-1743-6

摘要：

Diffusion reaction of the labile building block Mg(acacCN)2 (acacCN= 3-cyanoacetylacetonate) with silver salts leads to a series of solvated Mg/Ag bimetallic coordination polymers with composition [Mg(acacCN)3Ag]·solvent. Despite their common stoichiometry, the topology of these polymers depends on the solvent of crystallization. The two-dimensional coordination compound [Mg(acacCN)3Ag]·4CHCl3 in space group P1‾ is obtained as platelet-shaped crystals from a mixture of methanol and chloroform. When kept in the reaction mixture, these thin plates within one week convert to isometric tetrahedral crystals of the 3D network [Mg(acacCN)3Ag]·2CHCl3 in the cubic space group P213. The transformation reaction proceeds via dissolution and recrystallization. The co-crystallized solvent molecules play an important role for stabilizing the target structure: They subtend Cl···Cl contacts and interact via non-classical C–H···O hydrogen bonds with the coordination framework. In the new cubic coordination network, both Mg(II) and Ag(I) adopt octahedral coordination, with unprecedented face-sharing by bridging O atoms of three acetylacetonato moieties. Prolonged standing of [Mg(acacCN)3Ag]·2CHCl3 in the reaction medium leads to further degradation, under formation of [Ag(acacCN)].

关键词： ditopic ligand     substituted acetylacetone     desolvation     diffraction    

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Effect of hierarchical ZSM-5 zeolite crystal size on diffusion and catalytic performance of n-heptane

Shuman Xu, Xiaoxiao Zhang, Dangguo Cheng, Fengqiu Chen, Xiaohong Ren

《化学科学与工程前沿（英文）》 2018年 第12卷 第4期   页码 780-789 doi: 10.1007/s11705-018-1733-8

摘要： Hierarchical ZSM-5 zeolite aggregates with different sizes of nanocrystals were synthesized using different amounts of the mesoporogen 3-aminopropyltriethoxysilane. The effect of the crystal size on the catalytic cracking of -heptane was investigated and the Thiele modulus and effectiveness factor were used to determine the reaction rate-limiting step. The crystal size affected the textual properties of the catalysts but not the acidic properties of the catalysts. The reaction rate was first order with respect to the -heptane concentration. Cracking over hierarchical zeolites with nanocrystal sizes larger than about 50 nm took place under transition-limiting conditions, whereas the reaction over hierarchical zeolites with nanocrystal sizes of 15 or 30 nm proceeded under reaction control conditions. Hierarchical ZSM-5 zeolite aggregates with smaller nanocrystals had better selectivity for light olefins which can be ascribed to the shorter diffusion path lengths and lower diffusion resistance in these catalysts. Furthermore, these catalysts had lower coking levels which can be attributed to the substantial number of mesopores which prevent the formation of coke precursors.

关键词： hierarchical ZSM-5     crystal size     catalytic cracking     Thiele modulus     effectiveness factor    

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含钒钢渣中钒再资源化的基础研究

董元篪,武杏荣,余　亮,李辽沙

《中国工程科学》 2007年 第9卷 第1期   页码 63-68

摘要：

采用熔融－冷却方法并在渣中分别添加SiO2和Al2O3进行改性，讨论了含钒钢渣中钒的富集以及钒 富集相的结晶与生长。研究表明，在添加SiO2的含钒钢渣中，钒由分布在2CaO·SiO2(C2S)和2CaO·Fe2O3(C2F)。两个相中转变为集中分布在Ca3[(V,P,Si)]O4]2固溶体相中，其中 V2O的质量分数达到24.38％，但是生 成的钒富集相晶体尺寸较小；在添加Al2O3的钢渣中，钒同样也富集在 Ca3[(V,P,Si)]O4]2 固溶体相中，其中 V2O5 的质量分数达到14.90％。晶化试验表明 ， 钒富集相核化存在非均匀核化与均匀核化 ， 温度分别在1350℃ 和1325 ℃ ； 在1300 ℃ 保温条件下，钒富集相的晶体由 5 min 的 6.24 μm 生长到 580 min 的 25.19 μm，单位面积上的晶体数随之下降 。

关键词： 含钒钢渣     富集     钒富集相     晶体生长     固溶体    

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Novel casting processes for single-crystal turbine blades of superalloys

Dexin MA

《机械工程前沿（英文）》 2018年 第13卷 第1期   页码 3-16 doi: 10.1007/s11465-018-0475-0

摘要：

This paper presents a brief review of the current casting techniques for single-crystal (SC) blades, as well as an analysis of the solidification process in complex turbine blades. A series of novel casting methods based on the Bridgman process were presented to illustrate the development in the production of SC blades from superalloys. The grain continuator and the heat conductor techniques were developed to remove geometry-related grain defects. In these techniques, the heat barrier that hinders lateral SC growth from the blade airfoil into the extremities of the platform is minimized. The parallel heating and cooling system was developed to achieve symmetric thermal conditions for SC solidification in blade clusters, thus considerably decreasing the negative shadow effect and its related defects in the current Bridgman process. The dipping and heaving technique, in which thin-shell molds are utilized, was developed to enable the establishment of a high temperature gradient for SC growth and the freckle-free solidification of superalloy castings. Moreover, by applying the targeted cooling and heating technique, a novel concept for the three-dimensional and precise control of SC growth, a proper thermal arrangement may be dynamically established for the microscopic control of SC growth in the critical areas of large industrial gas turbine blades.

关键词： superalloy     investment casting     Bridgman process     directional solidification     single crystal     turbine blade    

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Polymorphism and crystal transformation of penicillin sulfoxide

Dingding JING, Yongli WANG, Zhijian CHEN, Lina ZHOU, Jingkang WANG

《化学科学与工程前沿（英文）》 2011年 第5卷 第4期   页码 442-447 doi: 10.1007/s11705-011-1140-x

摘要： Penicillin sulfoxide is the intermediate for the synthesis of 7-amino-3-desacetoxycephalosporanic acid which is one of the most important nucleuses of cephalosporin antibiotic. In this contribution, two crystal structures of penicillin sulfoxide (forms I and II) were determined by X-ray diffraction, and their thermotropic properties were investigated by differential scanning calorimetry (DSC). Furthermore, the transformation of form II to form I was studied quantitatively by Raman spectroscopy, and its rates at different temperatures were determined. The results indicate that penicillin sulfoxide is more stable as form I, and the temperature plays an important role in the crystal transformation.

关键词： penicillin sulfoxide     crystallization     polymorphism     crystal transformation     Raman spectroscopy    

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Biosorption and biotransformation of crystal violet by

Tao PAN, Suizhou REN, Jun GUO, Meiying XU, Guoping SUN

《环境科学与工程前沿（英文）》 2013年 第7卷 第2期   页码 185-190 doi: 10.1007/s11783-012-0435-6

摘要： DN322p, an offspring of DN322, has the capacity to adsorb and decolorize triphenylmethane dyes in wastewater simultaneously. As a common triphenylmethane dye, crystal violet (CV) was chosen to test the decolorization characteristics of DN322p. Within 0.5 h, the strain DN322p adsorbed a large amount of CV, producing a deep-colored cell pellet and colorless supernatant. The colors of the cell pellet and supernatant lightened over time. The supernatant and dichloromethane extract of the cell pellet both showed conspicuous CV and leuco CV (LCV) characteristic absorbance peaks at 590 nm and 260 nm, respectively, in the UV-vis spectral analysis. This finding indicated that the DN322p cells can adsorb the two dyes. A 99% (w/w) decolorization rate was achieved within 2.5 h with shaking at 30°C for 50 mg CV·L . High Performance Liquid Chromatography (HPLC) analysis of the dichloromethane extract of the supernatant and cell pellet confirmed that CV was mainly converted into its leuco form. Dead cells had a similar adsorption capacity with living cells. About 90% of CV in the dye solution (50 mg·L ) was removed by autoclaved cells with an optical delnsity at 600 nm (OD ) above 1.0.

关键词： crystal violet     decolorization     biosorption     biotransformation     Aeromonas hydrophila DN322p    

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标题 作者 时间 类型 操作

Theoretical insights into influence of additives on sulfamethoxazole crystal growth kinetics and mechanisms

期刊论文

Computer modeling of crystal growth of silicon for solar cells

Lijun LIU, Xin LIU, Zaoyang LI, Koichi KAKIMOTO

期刊论文

Determination of growth kinetics of microorganisms linked with 1,4-dioxane degradation in a consortium

期刊论文

roughening transition and missing regime transition of melt crystallized polybutene-1 tetragonal phase: growthkinetics analysis

Motoi YAMASHITA

期刊论文

Numerical investigation of the influence of kinetics and shape factor on barium sulfate precipitation

Zheng WANG, Zai-Sha MAO, Chao YANG, Qinghua ZHANG, Jingcai CHENG

期刊论文

Kinetics of UV curable alkyl 3-mercaptopropionate-vinyl silizane

SONG Jiale, CHEN Lixin, WANG Yazhou, CHEN Weiwei, WANG Rumin

期刊论文

Dynamic modulation performance of ferroelectric liquid crystal polarization rotators and Mueller matrix

Song ZHANG, Lelun WANG, Anze YI, Honggang GU, Xiuguo CHEN, Hao JIANG, Shiyuan LIU

期刊论文

Research progress on ultra-precision machining technologies for soft-brittle crystal materials

Hang GAO,Xu WANG,Dongming GUO,Yuchuan CHEN

期刊论文

Lamellar thickness transition of melt-crystallized polybuten-1 tetragonal phase: configurational change in chain folding directions

Motoi YAMASHITA

期刊论文

Crystal-to-crystal transformation from the triclinic to the cubic crystal system by partial desolvation

Qianqian Guo, Irmgard Kalf, Ulli Englert

期刊论文

Effect of hierarchical ZSM-5 zeolite crystal size on diffusion and catalytic performance of n-heptane

Shuman Xu, Xiaoxiao Zhang, Dangguo Cheng, Fengqiu Chen, Xiaohong Ren

期刊论文

含钒钢渣中钒再资源化的基础研究

董元篪,武杏荣,余　亮,李辽沙

期刊论文

Novel casting processes for single-crystal turbine blades of superalloys

Dexin MA

期刊论文

Polymorphism and crystal transformation of penicillin sulfoxide

Dingding JING, Yongli WANG, Zhijian CHEN, Lina ZHOU, Jingkang WANG

期刊论文

Biosorption and biotransformation of crystal violet by

Tao PAN, Suizhou REN, Jun GUO, Meiying XU, Guoping SUN

期刊论文