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High adsorption selectivity of activated carbon and carbon molecular sieve boosting CO_(2)/N_(2) and CH_(4)/N_(2) separation

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Chinese Journal of chemical engineering 2024年第3期67卷 282-297页

作者： Siang Chen Wenling Wu Zhaoyang Niu Deqi Kong Wenbin Li Zhongli Tang Donghui Zhang The Research Center of chemical engineering School of Chemical Engineering and TechnologyTianjin UniversityTianjin 300072China

Flue gas and coal bed methane are two important sources of greenhouse *** swing adsorption process has a wide range of application in the field of gas separation,and the selection of adsorbent is *** this regard,in order to assess the better adsorbent for separating CO_(2) from flue gas and CH_(4) from coal bed methane,adsorption isotherms of CO_(2),CH_(4) and N_(2) on activated carbon and carbon molecular sieve are measured at 303.15,318.15 and 333.15 K,and up to 250 *** experimental data fit better with Langmuir 2 compared to Langmuir 3 and Langmuir-Freundlich models,and Clausius-Clapeyron equation was used to calculate the isosteric *** the order of the adsorbed amount and the adsorption heat on the two adsorbents are CO_(2)>CH_(4)>N_(2).The adsorption kinetics are calculated by the pseudo-first kinetic model,and the order of adsorption rates on activated carbon is N_(2)-CH_(4)>CO_(2),while on carbon molecular sieve,it is CO_(2)-N_(2)>CH_(4).It is shown that relative molecular mass and adsorption heat are the primary effect on kinetics for activated carbon,while kinetic diameter is the main resistance factor for carbon molecular ***,the adsorption selectivity of CH_(4)/N_(2) and CO_(2)/N_(2) were estimated with the ideal adsorption solution theory,and carbon molecular sieve performed best at 318.15 K for both CO_(2) and CH_(4) *** study suggested that activated carbon is a better choice for separating flue gas and carbon molecular sieve can be a strong candidate for separating coal bed methane.

关键词： Activated carbon Carbon molecular sieve Adsorbent evaluation Adsorption equilibrium and kinetics Heat of adsorption Selectivity

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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

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Coupling N-doping and confined Co3O4 on carbon nanotubes by polydopamine coating strategy for pleiotropic water purification

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Rare Metals 2024年第7期43卷 3146-3160页

作者： Wen-Long Tu Gang Wang Yue Zhang Hong-Yang Zhu Rong-Rong Du Hong-Yao Zhao Sheng Tang Zeng-Jing Guo Jun Yang Fu Yang Cheng-Zhang Zhu school of Environmental and chemical engineering Jiangsu University of Science and Technology school of Chemistry and chemical engineering Liaocheng University school of Material Science and engineering Jiangsu University of Science and Technology school of Environmental Science and engineering Nanjing Tech University

The development of effective and sustainable solutions for pleiotropic water purification becomes urgent and *** Fenton-like catalysts for activation of peroxymonosulfate（PMS） to purify organic wastewater show great *** this work,by tuning metal loading with an in-situ polydopamine coating strategy,oxygen vacancy-enriched Co3O4loading on N-doped carbon nanotubes（CNTs） were constructed to enhance PMS activation efficiency for pollutants ***,the obtained modified CNTs afford a well-developed N-containing network structure,which is further endowed with abundant Co（Ⅱ）/Co（Ⅲ） redox cycles and significant metal-carbon *** particular,the surface N doping in CNTs might induce the oriented enrichment of pollutants around the catalyst,which reduces the migration distance and correspondingly improves the utilization of reactive oxidative *** electron transfer efficiency of the catalyst can be further improved by incorporating oxygen vacancy-enriched *** performance results show that the optimal NC/Co-1 could mineralize 20 × 10-6of bisphenol A（BPA） by almost 98% in 8 min.A low reaction activation energy(26.05 kJ·mol-1) in BPA degradation was demonstrated by the NC/*** importantly,NC/Co-1 can inherit excellent degradation performance towards oxytetracycline,2,4-dichlorophenol,and tetracycline,showing wide practical *** addition,by virtue of the photothermal conversion property,NC/Co-1 achieves an additive function for interfacial solar water evaporation(1.84 kg·m-2·h-1,112.51%),showing impressive potential for clean water recovery under complicated environmental pollution conditions.

关键词： Carbon nanotube Advanced oxidation process Co 3 O 4 Photothermal conversion Solar water evaporation

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Impact of Carbon Chain Structures in the Backbone on the Flexibility of Modified Polyarylene Sulfide Resins: Molecular Dynamics Simulations and Mesoscopic Analysis

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Chinese Journal of Polymer Science 2024年第4期42卷 544-557页

作者： Chi Zhang Rong Liu Jing-Yuan Liu Wen-Wei Jiang Key Laboratory of Fine chemical engineering and Functional Materials School of Chemical EngineeringSichuan UniversityChengdu610065China

In the domain of high-performance engineering polymers, the enhancement of mechanical flexibility in poly(phenylene sulfide) (PPS) resins has long posed a significant challenge. A novel molecular structure, designated as PP-He-IS, wherein imide rings and an aliphatic hexylene chain are covalently incorporated into the PPS backbone to enhance its flexibility, is introduced in this study. Molecular dynamics (MD) simulations are employed to systematically explore the effects of diversifying the backbone chain structures by substituting phenyl units with alkyl chains of varying lengths, referred to as PP-A-IS where “A” signifies the distinct intermediary alkyl chain configurations. Computational analyses reveal a discernable decrement in the glass transition temperature (Tg) and elastic modulus, counterbalanced by an increment in yield strength as the alkyl chain length is extended. Notably, the PP-He-IS variant is shown to exhibit superior yield strength while simultaneously maintaining reduced elastic modulus and Tg values, positioning it as an advantageous candidate for flexible PPS applications. Mesoscopic analyses further indicate that structures such as PP-He-IS, PP-Pe-IS, and PP-Bu-IS manifest remarkable flexibility, attributable to the presence of freely rotatable carbon-carbon single bonds. Experimental validation confirms that a melting temperature of 504 K which is lower than that of conventional PPS, and lower crystallinity are exhibited by PP-He-IS, thereby affording enhanced processability without compromising inherent thermal stability. Novel insights into the strategic modification of PPS for mechanical flexibility are thus furnished by this study, which also accentuates the pivotal role played by molecular dynamics simulations in spearheading high-throughput investigations in polymer material modifications.

关键词： Molecular dynamics simulations Polyarylene Sulfide Main-chain modifications Flexibility Aliphatic hexylene chain

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Kinetics and mechanism of propylene hydro-oxidation to acrolein on Au catalysts

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Nano Research 2024年第1期17卷 354-363页

作者： Wei Du Zhihua Zhang Nan Song Xuezhi Duan Xinggui Zhou State Key Laboratory of chemical engineering School of Chemical EngineeringEast China University of Science and TechnologyShanghai 200237China

Propylene epoxidation by H_(2)and O_(2)to propylene oxide(PO)over the Au-Ti bifunctional catalysts,as an ideal reaction for PO production,has attracted great *** the mechanism of acrolein formation is of great importance for understanding the mechanism of molecular oxygen activation and the formation of hydroperoxo species on the Au ***,we investigate the reaction mechanism of propylene oxidation to acrolein on the Au/uncalcined TS-1(Au/TS-1-B)catalyst through a combination of multiple characterization,H_(2)/D_(2)exchange,kinetics experiment,and *** Ti sites are found to be non-essential to acrolein ***,the acrolein formation on the Au/TS-1-B catalyst is confirmed to be promoted by H_(2)through hydroperoxo species formation,which includes two main steps:propylene dehydrogenation to*C_(3)H_(5)with the aid of*OOH species,and*C_(3)H_(5)oxidation by*OOH to *** latter step is determined to be the rate-determining step because the corresponding kinetics model gives the best description for experimental *** work not only provides kinetics insights for the propylene hydro-oxidation to acrolein on the Au-Ti bifunctional catalysts,but also facilitates the rational design of Au catalysts with high activity and selectivity in the direct propylene epoxidation with H_(2)and O_(2).

关键词： kinetics mechanism gold acrolein hydro-oxidation

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An unexpected approach to enhance specific surface area and mesopore amount of polyaniline by Zn doping

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Rare Metals 2024年第9期43卷 4585-4594页

作者： Zhi-Da Zhu Yu-Zhe Han Xiao-Bi Jing school of Mechanical engineering Yangzhou University school of Chemistry and chemical engineering Yangzhou University

Poly-p-anisidine could be easily fabricated via the oxidative polymerization reaction of p-anisidine using H2O2as the green oxidant. It was unexpectedly found that zinc doping could significantly improve the adsorption ability of the material versus heavy metals such as Pb, Cu,Pd, Ag and Hg. Results of nitrogen adsorption–desorption experiments demonstrated that Zn doping could enhance the specific surface area and mesopore amount of the prepared material, which might facilitate its absorption to metals. This work not only provides a novel material for the treatment of heavy metal-polluted water but also leads to a nice mesoporous catalyst support for environment protection and organic synthesis, i.e. the Zn-doped poly-panisidine can be employed as the catalyst support to prepare Cu@PANI-OMe/Zn or Pd@PANI-OMe/Zn for the oxidative degradation reaction of phenol or Suzuki–Miyaura coupling reactions, respectively. It discloses a new strategy for fabricating the mesoporous polyaniline materials with profound application potential.

关键词： Adsorption Catalysis Porous materials Rare metal concentration Surfaces

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Optimization of biofuel supply chain integrated with petroleum refineries under carbon trade policy

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Frontiers of chemical Science and engineering 2024年第3期18卷 113-122页

作者： Wenhui Zhang Yiqing Luo Xigang Yuan chemical engineering Research Center School of Chemical Engineering and TechnologyTianjin UniversityTianjin300350China State Key Laboratory of chemical engineering Tianjin UniversityTianjin300350China

The use of fossil fuels results in significant carbon dioxide *** have been increasingly adopted as sustainable alternatives to fossil fuel to address this environmental *** petroleum refineries into biofuel supply chains is an effective approach to mitigating greenhouse gas emissions and improving environmental *** this study,an integrated supply chain optimization framework was established,considering the carbon trade *** addition,a mixed-integer nonlinear programming model was developed to optimize the selection of biomass suppliers,construction of pretreatment plants and biorefineries,integration of petroleum refineries,and selection of transportation routes with the objective of minimizing the total annual *** example is presented to illustrate the applicability of the *** optimization results show that integrating petroleum refineries into biofuel supply chains effectively mitigates carbon *** trade policies can have a direct impact on the total annual cost and carbon emissions of the supply chain.

关键词： renewable energy biofuel supply chain carbon trade policy

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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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Trace Pd alloyed with Au to boost Au/uncalcined TS-1 catalyzed propane hydro-oxidation to acetone

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Nano Research 2024年第8期17卷 7182-7193页

作者： Jinwei Sun Zhihua Zhang Erchuan Yang Wei Du Fan Liu Kesheng Xu Yuxia Zhong Xuezhi Duan Xinggui Zhou State Key Laboratory of chemical engineering School of Chemical EngineeringEast China University of Science and TechnologyShanghai 200237China

Selective oxidation of propane to acetone(AC)with H_(2)and O_(2)provides a direct route to convert low-cost propane into valueadded ***,the catalytic activity of conventional Au/Ti-based catalysts is constrained by the high energy barrier for H_(2)***,uncalcined TS-1 supported Au-Pd bimetallic catalysts were prepared,and the relationship between the active-site structure and corresponding performance in the selective oxidation of propane with H_(2)and O_(2)in the gas phase was systematically *** contrast to the liquid-phase reaction,trace Pd alloyed with Au triggered an increase in both catalytic activity and selectivity,in which Au_(20)-Pd_(1)/TS-1-B catalyst exhibited excellent activity(170 gAC·h^(−1)·kgcat^(−1))and AC selectivity(90.6%),much higher than those of the Au/TS-1-B catalyst(AC formation rate of 100 gAC·h^(−1)·kgcat^(−1)and AC selectivity of 86.3%).It was found that Pd was gradually isolated into monomers with the increase of Au/Pd molar ratio,and the synergy between Pd single atoms and Au improved the catalytic performance via enhancing hydrogen dissociation and modulating the electronic structure of ***,the reaction conditions were optimized based on the kinetics studies and the Au_(20)-Pd_(1)/TS-1-B catalyst exhibited enhanced H_(2)selectivity(45%)and long-term stability(over 130 h).The insights gained here can offer valuable guidance for the design of Au-Pd catalysts applicable to other gas-phase oxidation reactions.

关键词： propane selective oxidation acetone hydrogen dissociation Au-Pd alloy synergy

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Recyclable hydrolyzed polymers of intrinsic microporosity-1/Fe_(3)O_(4) magnetic composites as adsorbents for selective cationic dye adsorption

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Frontiers of chemical Science and engineering 2024年第2期18卷 113-125页

作者： Feng Zhang Shuainan Xu Xiumei Geng Meixia Shan Yatao Zhang school of chemical engineering Zhengzhou UniversityZhengzhou 450001China

Polymers of intrinsic microporosity shows great potential for dye adsorption and magnetic Fe_(3)O_(4) are easy to be *** this work,hydrolyzed polymers of intrinsic microporosity-1/Fe_(3)O_(4) composite adsorbents were prepared by phase inversion and hydrolysis process for cationic dye *** chemical structure and morphology of the composite adsorbents were systematically characterized by several characterization *** methylene blue as the target dye,the influences of solution pH,contact time,initial dye concentration,and system temperature on the methylene blue adsorption process were *** incorporation of Fe_(3)O_(4) particle into hydrolyzed polymers of intrinsic microporosity-1 endow the adsorbent with high magnetic saturation(20.7 emu·g^(–1))which allows the rapid separation of the ***,the adsorption process was simulated by adsorption kinetics,isotherms and thermodynamics to gain insight onto the intrinsic adsorption *** addition,the composite adsorbents are able to selectively adsorb cationic dyes from mixed dyes *** polymers of intrinsic microporosity/Fe_(3)O_(4) shows only a slight decrease for methylene blue adsorption after 10 adsorption/regeneration cycles,demonstrating the outstanding regeneration *** high adsorption capacity,outstanding regeneration ability,together with simple preparation method,endow the composite adsorbents great potential for selective removal of cationic dyes in wastewater system.

关键词： polymers of intrinsic microporosity magnetic adsorbent cationic dye adsorption

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