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Chinese Journal of chemical engineering 2024年第1期65卷 276-285页

作者： Yin Wu Yan Sun department of biochemical engineering School of Chemical Engineering and Technology and Key Laboratory of Systems Bioengineering and Frontiers Science Center for Synthetic Biology(Ministry of Education)Tianjin UniversityTianjin 300350China

Biocatalysis in organic solvents(OSs)has numerous important applications,but native enzymes in OSs often exhibit limited catalytic ***,we proposed a computation-aided surface charge engineering strategy to improve the catalytic performance of haloalkane dehalogenase DhaA in OSs based on the energetic analysis of substrate binding to the DhaA *** variants with enhanced OS resistance were obtained by replacing negative charged residues on the surface with positive charged residue(Arg).Particularly,a four-substitution variant E16R/E93R/E121R/E257R exhibited the best catalytic performance(five-fold improvement in OS resistance and seven-fold half-life increase in 40%(vol)dimethylsulfoxide).As a result,the overall catalytic performance of the variant could be at least 26 times higher than the wild-type *** spectroscopy and molecular dynamics simulation studies revealed that the residue substitution mainly enhanced OS resistance from four aspects:(a)improved the overall structural stability,(b)increased the hydrophobicity of the local microenvironment around the catalytic triad,(c)enriched the hydrophobic substrate around the enzyme molecule,and(d)lowered the contact frequency between OS molecules and the catalytic *** findings validate that computationaided surface charge engineering is an effective and ingenious rational strategy for tailoring enzyme performance in OSs.

关键词： Surface charge engineering Organic solvent resistance Molecular dynamics simulation Haloalkane dehalogenase

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Research progress on simulation of multiscale mass transfer processes in gas-solid system by computational mass transfer

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Particuology 2024年第7期90卷 478-492页

作者： Xu Li Yaohui Wang Leifu Li Runye Zhang Hailun Ren Wenbin Li Zhongli Tang Donghui Zhang The Research Center of chemical engineering School of Chemical Engineering and TechnologyTianjin UniversityTianjin 300072China The department of chemical engineering Tianjin Renai CollegeTianjin 301636China Collaborative Innovation Center of chemical Science and engineering(Tianjin) School of Chemical Engineering and TechnologyTianjin UniversityTianjin 300072China

Particle-fluid system is one of the most popular systems in chemical *** to complex interface structure and high-velocity turbulence,the momentum and mass transfer exhibit nonlinear characteristics,which pose a great challenge for further study and *** solve this problem,computational mass transfer(CMT)emerged and has been proved to be effective in deeply exploring the mass transfer behavior of particle-fluid ***,this paper reviews recent gas-solid numerical studies of turbulence issues from empirical to theoretical,then discusses interphase mass transfer rate models and the interfacial interaction ***,the present study particularly reviews researches on mass transfer process of fixed and fluidized regime by CMT,providing reliable analysis of turbulent anisotropy diffusivity as well as multiscale structure and presenting theoretical instruction for the industrial optimization of mass transfer processes in chemical engineering.

关键词： Fixed bed Fluidized bed Computational mass transfer Turbulent mass diffusion Multiscale Anisotropy

Flow Regimes in Bubble Columns with and without Internals: A Review

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Fluid Dynamics & Materials Processing 2024年第2期20卷 239-256页

作者： Ayat N.Mahmood Amer A.Abdulrahman Laith S.Sabri Abbas J.Sultan Hasan Shakir Majdi Muthanna H.Al-Dahhan department of chemical engineering University of Technology-IraqBaghdadIraq chemical and Petroleum Industries engineering department Al-Mustaqbal University CollegeBabylonIraq department of chemical and biochemical engineering Missouri University of Science and TechnologyRollaUSA

Hydrodynamics characterization in terms ofﬂow regime behavior is a crucial task to enhance the design of bubble column reactors and scaling up related *** review presents recent studies on the typicalﬂow regimes established in bubble *** effort is also provided to introduce relevant deﬁnitions pertaining to thisﬁeld,namely,that of“void fraction”and related(local,chordal,cross-sectional and volumetric)*** studies involving different parameters that affect design and operating conditions are also discussed in *** the second part of the review,the attention is shifted to cases with internals of various types(perfo-rated plates,bafﬂes,vibrating helical springs,mixers,and heat exchanger tubes)immersed in the bubble *** is shown that the presence of these elements has a limited inﬂuence on the global column ***,they can make the homogeneousﬂow regime more stable in terms of transition gas velocity and transi-tion holdup *** last section is used to highlight gaps which have not beenﬁlled yet and future directions of investigation.

关键词： Hydrodynamics ﬂow regime bubble column heat-exchanging internals

Dendrimer-induced synthesis of porous organosilica capsules for enzyme encapsulation

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Frontiers of chemical Science and engineering 2024年第4期18卷 41-48页

作者： Ziyi Chu Boyu Zhang Zhenhua Wu Jiaxu Zhang Yiran Cheng Xueying Wang Jiafu Shi Zhongyi Jiang school of Environmental Science&engineering Tianjin UniversityTianjin 300072China Collaborative Innovation Center of chemical Science and engineering Tianjin 300072China State Key Laboratory of biochemical engineering Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China Key Laboratory for Green chemical technology of Ministry of Education School of Chemical Engineering and TechnologyTianjin UniversityTianjin 300072China

Organic matter-induced mineralization is a green and versatile method for synthesizing hybrid nanostructured materials,where the material properties are mainly influenced by the species of natural biomolecules,linear synthetic polymer,or small molecules,limiting their ***,we adopted dendrimer poly(amidoamine)(PAMAM)as the inducer to synthesize organosilica-PAMAM network(OSPN)capsules for mannose isomerase(MIase)encapsulation based on a hard-templating *** structure of OSPN capsules can be precisely regulated by adjusting the molecular weight and concentration of PAMAM,thereby demonstrating a substantial impact on the kinetic behavior of the MIase@OSPN *** MIase@OSPN system was used for catalytic production of mannose from Dfructose.A mannose yield of 22.24% was obtained,which is higher than that of MIase in organosilica network capsules and similar to that of the free *** overall catalytic efficiency(kcat/Km)of the MIase@OSPN system for the substrate D-fructose was up to 0.556 s^(-1)·mmol^(-1)·***,the MIase@OSPN system showed excellent stability and recyclability,maintaining more than 50% of the yield even after 12 cycles.

关键词： enzyme immobilization enzyme catalysis organosilica networks capsules sugar biosynthesis

Multifunctional applications of gadolinium-doped cerium oxide(Ce1-xGdxO2-?) ceramics:A review

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Journal of Rare Earths 2024年第10期42卷 1817-1834页

作者： Subhadip Das Rakesh Bhaskar Kannan Badri Narayanan department of Ceramic engineering National Institute of Technology Rourkela school of chemical engineering Yeungnam University

Cerium oxide（CeO2）,or ceria,and its doped derivatives have been extensively studied for several decades and are well-known oxides valued for their unique structural properties and wide range of *** materials play a crucial role in sustainable development within *** modification through de fect e ngineering of the highly stable cubic fluorite phase enhances the versatility of this doped ceria to a new *** the numerous dopants of the CeO2matrix,ceria doped with gadolinium（Gd）,known as Ce1-xGdxO2-?（CGO）,is gaining popularity due to its *** introduction of defect-induced vacancies in the oxygen sublattice（V_o） and a change in the average valence of cerium(Ce3+/Ce4+) are primarily responsible for the improved performance compared to pristine *** materials are currently undergoing intensive research for potential use as electrolytes in intermediate-temperature solid oxide fuel cells（IT-SOFCs） and dense oxygen-permeable membranes（OPMs）.Additionally,they are being commercially utilized for power generation and oxygen *** materials are also attracting significant attention in various fields such as optics,photocatalysis,electrostriction,spintronics,gas sensing,electrocatalysis,and biomedical *** review paper aims to compile the latest contributions to CGO materials and comprehensively cover their various application *** crystal structure,defect equilibrium in Gd3+-doped CeO2,the origin of multifunctionality,and the prospects of these materials are also exclusively discussed.

关键词： Rare earths Photo/electrocatalysts Gas sensors Spintronics Biomedicine

Advanced oxidation via the synergy of C-defective/C-O band modified ultrathin porous g-C3N4 and PMS for efficient photothermal degradation of bisphenol pollutants and lignin derivatives

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Green Energy & Environment 2024年第7期9卷 1159-1170页

作者： Liquan Jing Meng Xie Yuanguo Xu Chun Tong Xia Du Heng Zhao Na Zhong Huaming Li Jinguang Hu school of Chemistry and chemical engineering Jiangsu University department of chemical and Petroleum engineering University of Calgary school of Pharmacy Jiangsu University school of Material Science & chemical engineering Harbin University of Science and Technology Institute for Energy Research Jiangsu University

This work uses thermal polymerization of urea nitrate, oxyacetic acid and urea as the raw material to prepare ultra-thin porous carbon nitride with carbon defects and C-O band（OA-UN-CN）. Density functional theory（DFT） calculations showed OA-UN-CN had narrower band gap,faster electron transport and a new internal construction electric field. Additionally, the prepared OA-UN-CN significantly enhanced photocatalytic activation of peroxymonosulfate（PMS） due to enhanced light absorption performance and faster electron overflow. As the result, the OA-UN-CN/PMS could entirely degrade bisphenol A（BPA） within 30 min, where the photodegradation rate was 81.8 and 7.9 times higher than that of g-C3N4and OA-UN-CN, respectively. Beyond, the OA-UN-CN/PMS could likewise degrade other bisphenol pollutants and sodium lignosulfonate efficiently. We suggested possible photocatalytic degradation pathways accordingly and explored the toxicity of its degradation products. This work provides a new idea on the development of advanced photocatalytic oxidation processes for the treatment of bisphenol pollutants and lignin derivatives, via a metal-free photothermal-catalyst.

关键词： Photothermal-catalytic G-C 3 N 4 Peroxymonosulfate Bisphenol Sodium lignosulfonate

Effect of solvent on the initiation mechanism of living anionic polymerization of styrene:A computational study

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Chinese Journal of chemical engineering 2024年第5期69卷 135-142页

作者： Shen Li Yin-Ning Zhou Zhong-Xin Liu Zheng-Hong Luo school of chemical engineering and technology Hainan UniversityHaikou 570228China department of chemical engineering School of Chemistry and Chemical EngineeringState Key Laboratory of Metal Matrix CompositesShanghai Jiao Tong UniversityShanghai 200240China

For living anionic polymerization(LAP),solvent has a great influence on both reaction mechanism and *** this work,by using the classical butyl lithium-styrene polymerization as a model system,the effect of solvent on the mechanism and kinetics of LAP was revealed through a strategy combining density functional theory(DFT)calculations and kinetic *** terms of mechanism,it is found that the stronger the solvent polarity,the more electrons transfer from initiator to solvent through detailed energy decomposition analysis of electrostatic interactions between initiator and solvent ***,we also found that the stronger the solvent polarity,the higher the monomer initiation energy barrier and the smaller the initiation rate ***,initiation is more favorable at lower temperatures based on the calculated results ofΔG_(TS).Finally,the kinetic characteristics in different solvents were further examined by kinetic *** is found that in benzene and n-pentane,the polymerization rate exhibits first-order ***,slow initiation and fast propagation were observed in tetrahydrofuran(THF)due to the slow free ion formation rate,leading to a deviation from first-order kinetics.

关键词： Living anionic polymerization Solvent effect Reaction kinetics Computational chemistry Mathematical modeling Kinetic modeling

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Inhibition of Defect-Induced Ice Nucleation, Propagation, and Adhesion by Bioinspired Self-Healing Anti-Icing Coatings

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Research 2024年第1期2023卷 237-246页

作者： Shu Tian Ruiqi Li Xinmeng Liu Jiancheng Wang Junyu Yu Sijia Xu Yunqing Tian Jing Yang Lei Zhang department of biochemical engineering Frontier Science Center for Synthetic Biology and Key Laboratory of Systems Bioengineering(MOE)School of Chemical Engineering and TechnologyTianjin UniversityTianjin 300350China Binzhou Institute of technology Weiqiao-UCAS Science and Technology ParkBinzhou CityShandong Province 256606China

Anti-icing coatings on outdoor infrastructures inevitably suffer from mechanical injuries in numerous icing scenarios such as hailstorms,sandstorms,impacts of foreign objects,and icing–deicing ***,the mechanisms of surface-defect-induced icing are *** the defects,water molecules exhibit stronger adsorption and the heat transfer rate increases,accelerating the condensation of water vapor as well as ice nucleation and ***,the ice–defect interlocking structure increases the ice adhesion ***,a self-healing(at−20℃)antifreeze-protein(AFP)-inspired anti-icing coating is *** coating is based on a design that mimics the ice-binding and non-ice-binding sites in *** enables the coating to markedly inhibit ice nucleation(nucleation temperature<−29.4℃),prevent ice propagation(propagation rate<0.00048 cm^(2)/s),and reduce ice adhesion on the surface(adhesion strength<38.9 kPa).More importantly,the coating can also autonomously self-heal at−20℃,as a result of multiple dynamic bonds in its structure,to inhibit defect-induced icing *** healed coating sustains high anti-icing and deicing performance even under various extreme *** work reveals the in-depth mechanism of defect-induced ice formation as well as adhesion,and proposes a self-healing anti-icing coating for outdoor infrastructures.

关键词： coating defect clarified

The principle and amelioration of lithium plating in fast-charging lithium-ion batteries

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Journal of Energy Chemistry 2024年第10期97卷 453-459页

作者： Yi Yang Xia-Lin Zhong Lei Xu Zhuo-Lin Yang Chong Yan Jia-Qi Huang school of Materials Science and engineering Beijing Institute of Technology Advanced Research Institute of Multidisciplinary Science Beijing Institute of Technology Beijing Key Laboratory of Green chemical Reaction engineering and technology Department of Chemical Engineering Tsinghua University Yangtze River Delta Graduate school of Beijing Institute of technology

Fast charging is restricted primarily by the risk of lithium（Li） plating,a side reaction that can lead to the rapid capacity decay and dendrite-induced thermal runaway of lithium-ion batteries（LIBs）.Investigation on the intrinsic mechanism and the position of Li plating is crucial to improving the fast rechargeability and safety of ***,we investigate the Li plating behavior in porous electrodes under the restricted transport of Li+.Based on the theoretical model,it can be concluded that the Li plating on the anodeseparator interface（ASI） is thermodynamically feasible and kinetically ***,the prior deposition of metal Li on the ASI rather than the anode-current collector interface（ACI） is verified *** order to facilitate the transfer of Li+among the electrode and improve the utilization of active materials without Li plating,a bilayer asymmetric anode composed of graphite and hard carbon（GH） is *** and simulation results suggest that the GH hybrid electrode homogenizes the lithiated-rate throughout the electrode and outperforms the pure graphite electrode in terms of the rate performance and inhibition of Li *** work provides new insights into the behavior of Li plating and the rational design of electrode structure.

关键词： Fast charging Graphite Hard carbon Lithium plating Lithium-ion batteries

Nano-alumina@cellulose-coated separators with the reinforcedconcrete-like structure for high-safety lithium-ion batteries

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Chinese Journal of chemical engineering 2024年第4期68卷 83-93页

作者： Zhihao Yang Li Chen Jian Xue Miaomiao Su Fangdan Zhang Liangxin Ding Suqing Wang Haihui Wang Guangdong Provincial Key Lab of Green chemical Product technology School of Chemistry and Chemical EngineeringSouth China University of TechnologyGuangzhou 510640China Beijing Key Laboratory of Membrane Materials and engineering Department of Chemical EngineeringTsinghua UniversityBeijing 100084China

Separators play a critical role in the safety and performance of lithium-ion ***,commercial polyolefin separators are limited by their poor affinity with electrolytes and low melting *** this work,we constructed a reinforced-concrete-like structure by homogeneously dispersing nano-Al_(2)O_(3) and cellulose on the separators to improve their stability and *** this reinforcedconcrete-like structure,the cellulose is a reinforcing mesh,and the nano-Al_(2)O_(3) acts as concrete to support the *** constructing the reinforced-concrete-like structure,the separators exhibit good stability even at 200℃(thermal shrinkage of 0.3%),enhanced tensile strain(tensile stress of 133.4 MPa and tensile strains of 62%),and better electrolyte wettability(a contact angle of 6.5°).Combining these advantages,the cells with nano-Al_(2)O_(3)@cellulose-coated separators exhibit stable cycling performance and good rate ***,the construction of the reinforced-concretelike structure is a promising technology to promote the application of lithium-ion batteries in extreme environments.

关键词： Alumina Nanomaterials Lithium-ion batteries Membranes Cellulose Reinforced-concrete-like structure

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