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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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Design of bio-oil additives via molecular signature descriptors using a multi-stage computer-aided molecular

《化学科学与工程前沿（英文）》 2022年 第16卷 第2期   页码 168-182 doi: 10.1007/s11705-021-2056-8

摘要： Direct application of bio-oil from fast pyrolysis as a fuel has remained a challenge due to its undesirable attributes such as low heating value, high viscosity, high corrosiveness and storage instability. Solvent addition is a simple method for circumventing these disadvantages to allow further processing and storage. In this work, computer-aided molecular design tools were developed to design optimal solvents to upgrade bio-oil whilst having low environmental impact. Firstly, target solvent requirements were translated into measurable physical properties. As different property prediction models consist different levels of structural information, molecular signature descriptor was used as a common platform to formulate the design problem. Because of the differences in the required structural information of different property prediction models, signatures of different heights were needed in formulating the design problem. Due to the combinatorial nature of higher-order signatures, the complexity of a computer-aided molecular design problem increases with the height of signatures. Thus, a multi-stage framework was developed by developing consistency rules that restrict the number of higher-order signatures. Finally, phase stability analysis was conducted to evaluate the stability of the solvent-oil blend. As a result, optimal solvents that improve the solvent-oil blend properties while displaying low environmental impact were identified.

关键词： computer-aided molecular design     bio-oil additives     molecular signature descriptor    

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EFFECT OF EXOGENOUS ADDITIVES ON HEAVY METAL PASSIVATION AND NITROGEN RETENTION IN PIG MANURE COMPOSTING

《农业科学与工程前沿（英文）》 doi: 10.15302/J-FASE-2023487

摘要：

● Research on heavy metal passivation and nitrogen emissions is necessary for the pig industry.

关键词： additives     composting     heavy metals passivation     nitrogen retention     pig manure    

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Influences of additives on the crystal habit of potassium chloride

Xiaofu GUO, Junsheng YUAN, Zhiyong JI, Min SU,

《化学科学与工程前沿（英文）》 2010年 第4卷 第1期   页码 78-81 doi: 10.1007/s11705-009-0300-8

摘要： By means of constant control speed cooling crystallization, the influences of four additives, including lead chloride, cadmium chloride, sodium salicylate, and quaternary ammonium salt, on the crystal habit of KCl were investigated. The results show that the crystal habit of KCl is cube without additives, the crystal habit of KCl is ellipsoid-like in the presence of Pb, the crystal habit of KCl is strip in the presence of Cd, and the crystal habit of KCl is cavate cube in the presence of sodium salicylate. X-ray diffractometry analysis reveals that these additives can change the crystal habit of KCl but not its crystal structure.

关键词： cadmium chloride     salicylate     presence     crystallization     diffractometry analysis    

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Enhancing thermostability of -mannanase by protective additives

LIU Zhaohui, QI Wei, WU Weina, LIU Yue, HE Zhimin

《化学科学与工程前沿（英文）》 2008年 第2卷 第4期   页码 439-442 doi: 10.1007/s11705-008-0062-8

摘要： The effects of some sugars (glucose, mannose, fructose, sucrose and chitosan) and polyols (glycol, glycerol and sorbitol) as protective additive on the thermostability of -mannanase were studied. The optimal reaction temperatures of -mannanase and the thermodynamics and the deactivation kinetics with or without additives were also investigated. The experimental results show that sucrose, chitosan and sorbitol could apparently improve the thermal stability of -mannanase when their concentration was kept at 2 g/L. The optimal combination additive proportion was sucrose: chitosan : sorbitol = 1 : 2 : 2 (molar ratio) using the orthogonal experimental design. The sucrose, chitosan, glycerol, sorbitol and the combination additive might increase the optimal reaction temperature from 50°C to about 60°C due to their good protection effect. The thermal deactivation curves of -mannanase accorded with the kinetic rules of first order reaction, and the corresponding kinetic and thermodynamic parameters were calculated. Meanwhile, the protective mechanism of the additives against deactivation of enzyme was also discussed.

关键词： protective additive     g/L     orthogonal experimental     combination additive     corresponding    

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Chemical additives affect sulfate reducing bacteria biofilm properties adsorbed on stainless steel 316L

Yu Qi,Jin Li,Rui Liang,Sitong Ji,Jianxiang Li,Meng Liu

《环境科学与工程前沿（英文）》 2017年 第11卷 第2期 doi: 10.1007/s11783-017-0917-7

摘要： There are more polysaccharides than proteins in EPS on SS316L surface. NaClO cuts down more protein, while 1227 reduced more polysaccharides in EPS. HEDP slightly eased the corrosion, NaClO and 1227 inhibited the microbial corrosion. NaClO still performed pitting corrosion properties to some extent. 1227 changed the C:O and NaClO decreased the amidogen in SS316L surface film. This paper studied the biofilm properties and corrosion behavior of sulfate reducing bacteria (SRB) on stainless steel 316L (SS316L) surface in circulating cooling water system with and without additives including hydroxy ethyl fork phosphonic acid (HEDP), dodecyl dimethyl benzyl ammonium chlotide (1227) and NaClO. Biochemical technique, electrochemical technology, X-ray photoelectron spectroscopy (XPS) and scanning electron microscope (SEM) were used. The results show that the extracellular polymeric substance (EPS) in biofilm attached on the SS316L surface mainly contain proteins and polysaccharides, the contents are 98 ug·cm and 635ug·cm , respectively. The polysaccharides were cut by 1227 about 80%, while 55% by NaClO. The proteins were reduced by NaClO about 53%, while only 30% by 1227. The potentiodynamic polarization shows that the corrosion potential of SS316L was enhanced from −0.495 V to −0.390 V by the chemical additives, delaying the occurrence of the corrosion. And the corrosion rate was also reduced from 5.19 × 10 mm·a to 2.42 × 10 mm·a . But NaClO still caused pitting corrosion after sterilizing the bacteria, while 1227 can form a protective film on the surface of SS316L. Though HEDP contribute to the bacteria activity, it can enhance the breakdown potential. XPS results confirmed that 1227 can change the value of C:O in the biofilm attached on metal surface, and NaClO can eliminate the existence of amidogen. This study would provide some recommendations for the selection of chemical additives in the thermal power plant.

关键词： Sulfate reducing bacteria (SRB)     Chemical additives     Biofilm     Extracellular polymeric substance (EPS)     Microbe Corrosion    

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Effect of mineral additives and permeability reducing admixtures having different action mechanisms on

《结构与土木工程前沿（英文）》 2021年 第15卷 第5期   页码 1277-1291 doi: 10.1007/s11709-021-1752-2

摘要： In this paper, the effect of usage of the permeability reducing admixture (PRA) having different action mechanisms on hardened state properties of cementitious systems containing mineral additives is examined. For this aim, three commercial PRAs were used during investigation. The effective parameters in the first and third PRAs were air-entraining and high-rate air-entraining, respectively. The second one contained the insoluble calcium carbonate residue and had a small amount of the air-entraining property. Mortar mixes with binary and ternary cementitious systems were prepared by partially replacing cement with fly ash and metakaolin. The hardened state properties of mortar mixtures such as compressive strength, ultrasonic pulse velocity, water absorption, drying shrinkage and freeze–thaw resistance were investigated. The ternary cement-based mixture having both fly ash and metakaolin was selected as the most successful mineral-additive bearing mix in regard to hardened state properties. In this sense, PRA-B, with both insoluble residues and a small amount of air-entraining properties, showed the best performance among the mixtures containing PRA. The combined use of mineral additive and PRA had a more positive effect on the properties of the mixes.

关键词： cementitious system     mineral additive     permeability reducing admixture     mechanical properties     durability performance    

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Preparation and properties of nano SiO2 core-shell structured additives and their nanocomposite with

KE Yangchuan, SUN Mingzhuo, SONG Yanxin, YANG GuangFu

《化学科学与工程前沿（英文）》 2007年 第1卷 第1期   页码 76-80 doi: 10.1007/s11705-007-0016-6

摘要： To improve the performance of traditional nucleation additives and their compatibility with other additives, as well as to solve complex problems in practical applications, SiO precursors were reactively grafted in situ with the symmetrical hydroxyl groups of the nucleation agents. With this approach, the dissymmetrical part of the nucleation agents plays an important role. As a result, the prepared composite additive the nanoparticle precursor (NPP0) produces excellent results. The NPP0-PP composite has a transparency of over 93%, haze lower than 15%, and a heat distortion temperature (HDT) of 142?C, which is more than the 110?C of the pure PP matrix. In addition, it maintains over 90% of the mechanical properties with a deformation coefficient less than 1%. This indicates a strong nanoeffect.

关键词： deformation coefficient     distortion temperature     excellent     NPP0-PP     traditional nucleation    

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Effect of PEG additives on properties and morphologies of polyetherimide membranes prepared by phase

Jian CHEN, Jiding LI, Xia ZHAN, Xiaolong HAN, Cuixian CHEN,

《化学科学与工程前沿（英文）》 2010年 第4卷 第3期   页码 300-306 doi: 10.1007/s11705-009-0280-8

摘要： This study investigated the effect of poly(ethylene glycol) (PEG) additive as a pore-former on the structure formation of membranes and their permeation properties connected with the changes in thermodynamic and kinetic properties in the phase inversion process. The membranes were prepared by using polyetherimide/-methyl-2-pyrrolidone/PEG (PEI/NMP/PEG) casting solution and water coagulant. The resulting membranes, prepared by changing the ratio of PEG to PEI, were characterized by scanning electron microscope (SEM) observations, measurements of water flux and -globin rejection. The thermodynamic and kinetic properties of the membrane-forming system were studied through viscosity. The pore radius distribution curves were especially obtained by differential scanning calorimetry (DSC). Furthermore, the membranes were characterized for pure water flux and rejection of solute and by SEM observation. The filtration results agreed well with the SEM observations. As expected, PEG with a fixed molecular weight (PEG 600) acted as a pore forming agent, and membrane porosity increased as the PEG content of the casting solution increased.

关键词： permeation     ethylene     filtration     PEI/NMP/PEG     membrane    

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油田化学品在钻井中的应用及发展趋势

刘汝山,苏长明

《中国工程科学》 2002年 第4卷 第5期   页码 88-92

摘要：

介绍了国内外钻井液、完井液、保护油气层等用油田化学品的研究及应用的现状；提出正电性钻井液体系是今后钻井液及完井液的发展方向；油田化学品的发展趋势是：在油田化学新理论指导下，进行油田化学品分子设计、开发新型单体、合成新型聚合物及开发符合环保要求的多功能天然高分子聚合物改性产品等。

关键词： 油田化学品     钻井液和完井液     保护油气层     多功能聚合物    

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Promoting Si-graphite composite anodes with SWCNT additives for half and NCM811 full lithium ion batteries

Jingning SHAN, Xiaofang YANG, Chao YAN, Yiguang JU, Lin CHEN, Fang ZHAO

《能源前沿（英文）》 2019年 第13卷 第4期   页码 626-635 doi: 10.1007/s11708-019-0650-y

摘要： Single wall carbon nanotube (SWCNT) additives were formulated into µm-Si-graphite composite electrodes and tested in both half cells and full cells with high nickel cathodes. The critical role of small amount of SWCNT addition (0.2 wt%) was found for significantly improving delithiation capacity, first cycle coulombic efficiency (FCE), and capacity retention. Particularly, Si (10 wt%)-graphite electrode exhibits 560 mAh/g delithiation capacity and 92% FCE at 0.2 C during the first charge-discharge cycle, and 91% capacity retention after 50 cycles (0.5 C) in a half cell. Scanning electron microscope (SEM) was used to illustrate the electrode morphology, compositions and promoting function of the SWCNT additives. In addition, full cells assembled with high nickel-NCM811 cathodes and µm-Si-graphite composite anodes were evaluated for the consistence between half and full cell performance, and the consideration for potential commercial application. Finally, criteria to assess Si-containing anodes are proposed and discussed from an industrial perspective.

关键词： lithium-ion battery     Si anode     Si-graphite composite     single wall carbon nanotube (SWCNT)     NCM811    

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易凝高粘原油管输技术及其发展

张劲军

《中国工程科学》 2002年 第4卷 第6期   页码 71-76

摘要：

我国所产原油80%以上为凝点较高的含蜡原油和粘稠的重质原油，其节能、安全输送一直是我国油气储运界面临的主要技术难题。简要介绍了这两类原油的流动特性及机理，概括了原油降凝减阻输送技术研究和应用的现状，分析了其发展趋势，提出了进一步研究需重点解决的问题。预计化学降凝剂改性仍将是含蜡原油节能安全输送技术的发展方向，目前需重点攻克大庆原油改性的难关；稠油乳化降粘减阻技术将得到更多的应用，在我国目前应重点针对海上油田的油水混输管道开展研究。现有技术的提升、新技术的涌现，有赖于基础研究的突破、技术路线的大胆创新和相关。

关键词： 管道输送     石蜡基原油     重质原油     降凝     减阻     化学添加剂    

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Characterization and comparison of organic functional groups effects on electrolyte performance for vanadium redox flow battery

《化学科学与工程前沿（英文）》 2023年 第17卷 第9期   页码 1221-1230 doi: 10.1007/s11705-023-2298-8

摘要： The vanadium redox flow battery with a safe and capacity-controllable large-scale energy storage system offers a new method for the sustainability. In this case, acetic acid, methane sulfonic acid, sulfonic acid, amino methane sulfonic acid, and taurine are used to overcome the low electrolyte energy density and stability limitations, as well as to investigate the effects of various organic functional groups on the vanadium redox flow battery. When compared to the pristine electrolyte (0.22 Ah, 5.0 Wh·L–1, 85.0%), the results show that taurine has the advantage of maintaining vanadium ion concentrations, discharge capacity (1.43 Ah), energy density (33.9 Wh·L–1), and energy efficiency (90.5%) even after several cycles. The acetic acid electrolyte is more conducive to the low-temperature stability of the V(II) electrolyte (177 h at −25 °C) than pristine (82 h at −2 °C). The –SO3H group, specifically the coaction of the –NH2 and –SO3H groups, improves electrolyte stability. The –NH2 and –COOH additive groups improved conductivity and electrochemical activity.

关键词： vanadium redox flow battery     functional groups     organic additives     energy density     stability    

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Recent advances toward high voltage, EC-free electrolytes for graphite-based Li-ion battery

Tong Zhang, Elie Paillard

《化学科学与工程前沿（英文）》 2018年 第12卷 第3期   页码 577-591 doi: 10.1007/s11705-018-1758-z

摘要：

Lithium-ion batteries are a key technology in today’s world and improving their performances requires, in many cases, the use of cathodes operating above the anodic stability of state-of-the-art electrolytes based on ethylene carbonate (EC) mixtures. EC, however, is a crucial component of electrolytes, due to its excellent ability to allow graphite anode operation–also required for high energy density batteries–by stabilizing the electrode/electrolyte interface. In the last years, many alternative electrolytes, aiming at allowing high voltage battery operation, have been proposed. However, often, graphite electrode operation is not well demonstrated in these electrolytes. Thus, we review here the high voltage, EC-free alternative electrolytes, focusing on those allowing the steady operation of graphite anodes. This review covers electrolyte compositions, with the widespread use of additives, the change in main lithium salt, the effect of anion (or Li salt) concentration, but also reports on graphite protection strategies, by coatings or artificial solid electrolyte interphase (SEI) or by use of water-soluble binder for electrode processing as these can also enable the use of graphite in electrolytes with suboptimal intrinsic SEI formation ability.

关键词： lithium-ion     electrolyte     solid electrolyte interphase     additives     high voltage     graphite    

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Additives effects on crystallization and morphology in a novel caustic aluminate solution decomposition

Ying ZHANG, Shili ZHENG, Yifei ZHANG, Hongbin XU, Yi ZHANG

《化学科学与工程前沿（英文）》 2009年 第3卷 第1期   页码 88-92 doi: 10.1007/s11705-009-0133-5

摘要： A novel process of caustic aluminate solution decomposition by alcohol medium was developed by the Institute of Process Engineering, Chinese Academy of Sciences in order to solve the problem of low decomposition ratio in the traditional Bayer seeded hydrolysis process. In this research, effects of additives on the crystallization ratio, secondary particle size and morphology of aluminum hydroxide in the new process were studied to obtain high-quality products. On the basis of primary selection of additives, an orthogonal design L9(3 ) was used as a chemometric method to investigate the effects of additives. The studied parameters include the reaction style, quantity of additives, caustic soda concentration, as well as the combination manner. The crystallization ratios of sodium aluminate solution and crystal size of aluminum hydroxide, determined by ICP-OES, SEM and MLPSA (Malvern Laser Particle Size Analyzer), were used to evaluate the effects of the additives. The results showed that different combination manners could promote agglomeration or dispersion. An additive composed by Tween 80 and PEG 200 could promote agglomeration, while a spot of PEG species had a relatively strong dispersion effect. However, the additives had little effects on the crystallization ratios. According to the Raman spectra result, the added alcohol medium might serve as a kind of solvent.

关键词： additive     crystallization     morphology     caustic aluminate solution     aluminium hydroxide    

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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

Design of bio-oil additives via molecular signature descriptors using a multi-stage computer-aided molecular

期刊论文

EFFECT OF EXOGENOUS ADDITIVES ON HEAVY METAL PASSIVATION AND NITROGEN RETENTION IN PIG MANURE COMPOSTING

期刊论文

Influences of additives on the crystal habit of potassium chloride

Xiaofu GUO, Junsheng YUAN, Zhiyong JI, Min SU,

期刊论文

Enhancing thermostability of -mannanase by protective additives

LIU Zhaohui, QI Wei, WU Weina, LIU Yue, HE Zhimin

期刊论文

Chemical additives affect sulfate reducing bacteria biofilm properties adsorbed on stainless steel 316L

Yu Qi,Jin Li,Rui Liang,Sitong Ji,Jianxiang Li,Meng Liu

期刊论文

Effect of mineral additives and permeability reducing admixtures having different action mechanisms on

期刊论文

Preparation and properties of nano SiO2 core-shell structured additives and their nanocomposite with

KE Yangchuan, SUN Mingzhuo, SONG Yanxin, YANG GuangFu

期刊论文

Effect of PEG additives on properties and morphologies of polyetherimide membranes prepared by phase

Jian CHEN, Jiding LI, Xia ZHAN, Xiaolong HAN, Cuixian CHEN,

期刊论文

油田化学品在钻井中的应用及发展趋势

刘汝山,苏长明

期刊论文

Promoting Si-graphite composite anodes with SWCNT additives for half and NCM811 full lithium ion batteries

Jingning SHAN, Xiaofang YANG, Chao YAN, Yiguang JU, Lin CHEN, Fang ZHAO

期刊论文

易凝高粘原油管输技术及其发展

张劲军

期刊论文

Characterization and comparison of organic functional groups effects on electrolyte performance for vanadium redox flow battery

期刊论文

Recent advances toward high voltage, EC-free electrolytes for graphite-based Li-ion battery

Tong Zhang, Elie Paillard

期刊论文

Additives effects on crystallization and morphology in a novel caustic aluminate solution decomposition

Ying ZHANG, Shili ZHENG, Yifei ZHANG, Hongbin XU, Yi ZHANG

期刊论文