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

《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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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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Hierarchical porous metal-organic frameworks/polymer microparticles for enhanced catalytic degradationof organic contaminants

《化学科学与工程前沿（英文）》 2022年 第16卷 第6期   页码 939-949 doi: 10.1007/s11705-022-2152-4

摘要： This work reports on a simple microfluidic strategy to controllably fabricate uniform polymeric microparticles containing hierarchical porous structures integrated with highly accessible catalytic metal organic frameworks for efficient degradation of organic contaminants. Monodisperse (W1/O)/W2 emulsion droplets generated from microfluidics are used as templates for the microparticle synthesis. The emulsion droplets contain tiny water microdroplets from homogenization and water nanodroplets from diffusion-induced swollen micelles as the dual pore-forming templates, and Fe-based metal-organic framework nanorods as the nanocatalysts. The obtained microparticles possess interconnected hierarchical porous structures decorated with highly accessible Fe-based metal-organic framework nanorods for enhanced degradation of organic contaminants via a heterogeneous Fenton-like reaction. Such a degradation performance is highlighted by using these microparticles for efficient degradation of rhodamine B in hydrogen peroxide solution. This work provides a simple and general strategy to flexibly combine hierarchical porous structures and catalytic metal-organic frameworks to engineer advanced microparticles for water decontamination.

关键词： metal-organic framework     polymer microparticle     nanocatalyst     decontamination     organic contaminant    

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Enhancing the adsorption function of biochar by mechanochemical graphitization for organic pollutant

《环境科学与工程前沿（英文）》 2021年 第15卷 第6期 doi: 10.1007/s11783-021-1418-2

摘要：

• Mechanochemical treatment reduced the calcination temperature for biochar synthesis.

关键词： Biochar     Mechanochemical treatment     Graphitization     Calcination temperature     Organic pollutant    

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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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Dynamic response surface methodology using Lasso regression for organic pharmaceutical synthesis

《化学科学与工程前沿（英文）》 2022年 第16卷 第2期   页码 221-236 doi: 10.1007/s11705-021-2061-y

摘要： To study the dynamic behavior of a process, time-resolved data are collected at different time instants during each of a series of experiments, which are usually designed with the design of experiments or the design of dynamic experiments methodologies. For utilizing such time-resolved data to model the dynamic behavior, dynamic response surface methodology (DRSM), a data-driven modeling method, has been proposed. Two approaches can be adopted in the estimation of the model parameters: stepwise regression, used in several of previous publications, and Lasso regression, which is newly incorporated in this paper for the estimation of DRSM models. Here, we show that both approaches yield similarly accurate models, while the computational time of Lasso is on average two magnitude smaller. Two case studies are performed to show the advantages of the proposed method. In the first case study, where the concentrations of different species are modeled directly, DRSM method provides more accurate models compared to the models in the literature. The second case study, where the reaction extents are modeled instead of the species concentrations, illustrates the versatility of the DRSM methodology. Therefore, DRSM with Lasso regression can provide faster and more accurate data-driven models for a variety of organic synthesis datasets.

关键词： data-driven modeling     pharmaceutical organic synthesis     Lasso regression     dynamic response surface methodology    

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标题 作者 时间 类型 操作

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

期刊论文

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

Hierarchical porous metal-organic frameworks/polymer microparticles for enhanced catalytic degradationof organic contaminants

期刊论文

Enhancing the adsorption function of biochar by mechanochemical graphitization for organic pollutant

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

Dynamic response surface methodology using Lasso regression for organic pharmaceutical synthesis

期刊论文