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Journal of Energy Chemistry 2024年第7期94卷 778-788页

作者： Yinggang Sun Tingwei Zhang Peng Sun Jigang Wang Wenjie Duan Yanqiong Zhuang Likai Wang Zhongfang Li School of Chemistry and chemical Engineering Shandong University of TechnologyZibo 255049ShandongChina

The preparation of bifunctional catalysts for oxygen reduction(ORR)and oxygen evolution(OER)is crucial for Zn-air ***,we report a La doped CoFe_(2)O_(4) spinel catalyst supported on threedimensional graphene(3D-G),where La can facilitate electron transfer from Co to Fe,leading to increased electron cloud density in Fe and improved catalytic *** redshift of the G peak in the Raman spectra indicates the interaction between theπbond of 3D-G and d orbitals in La_(0.2)CoFe_(1.8)O_(4).La_(0.2)CoFe_(1.8)/3D-G exhibits superior ORR performance(E_(1/2)=0.86 V ***)and OER performance(E_(j=10)=1.55 V ***)to CoFe_(2)O_(4)/3D-G(E_(1/2)=0.831 V ***,E_(j=10)=1.603 V ***).Furthermore,it demonstrates excellent bifunctional oxygen catalytic performance while maintaining high power density and stability in liquid zinc-air batteries(ZABs)and flexible ZABs(F-ZABs).This work presents a viable strategy for utilizing rare earth element doped spinels to enhance oxygen catalyst and ZABs performance.

关键词： Zn-air batteries Electrocatalysts La_(0.2)CoFe_(1.8)/3D-G Electron pump Bifunctional oxygen catalytic performance

Optimal synthesis of heat-integrated distillation configurations using the two-column superstructure

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Chinese Journal of chemical Engineering 2024年第2期66卷 238-249页

作者： Xiaodong Zhang Lu Jin Jinsheng Sun School of chemical Engineering and technology Tianjin UniversityTianjin 300072China

In the realm of the synthesis of heat-integrated distillation configurations,the conventional approach for exploring more heat integration possibilities typically entails the splitting of a single column into a twocolumn ***,this approach frequently necessitates tedious enumeration procedures,resulting in a considerable computational *** surmount this formidable challenge,the present study introduces an innovative remedy:The proposition of a superstructure that encompasses both single-column and multiple two-column ***,a simultaneous optimization algorithm is applied to optimize both the process parameters and heat integration structures of the twocolumn *** effectiveness of this approach is demonstrated through a case study focusing on industrial organosilicon *** results underscore that the superstructure methodology not only substantially mitigates computational time compared to exhaustive enumeration but also furnishes solutions that exhibit comparable performance.

关键词： Superstructure Process synthesis Heat integration Simulation-based optimization Industrial organosilicon separation

Data driven reduced modeling for fluidized bed with immersed tubes based on PCA and Bi-LSTM neural networksAuthor links open overlay panel

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Particuology 2024年第8期91卷 1-18页

作者： Jiabin Fang Wenkai Cu Huang Liu Huixin Zhang Hanqing Liu Jinjia Wei Xiang Ma Nan Zheng School of chemical Engineering and technology Xi'an Jiaotong UniversityXi'anShaanxi 710049China

The fast and accurate reduced-order modeling of fluidized beds is a challenging task in the field of fluid dynamics,owing to their high dimensionality and nonlinear dynamic *** this study,a nonintrusive reduced order modeling method,the reduced order model based on principal component analysis and bidirectional long short-term memory networks(PBLSTM ROM),was developed to capture complex spatio-temporal dynamics of fluidized *** combining principal component analysis and Bidirectional long-short-term memory networks,the PBLSTM ROM effectively extracted dynamic evolution information without any prior knowledge of governing equations,enabling reduced-order modeling of unsteady flow *** PBLSTM ROM was validated using the solid volume fraction and gas velocity flow fields of a fluidized bed with immersed tubes,showing superior performance over both the PLSTM and PANN ROMs in accurately capturing temporal changes in the fluidization fields,especially in the region near immersed tubes where severe fluctuations ***,the PBLSTM ROM improved the simulation speed by five orders of magnitude compared to traditional computational fluid dynamics *** findings suggest that the PBLSTM ROM presents a promising approach for analyzing the complex fluid flows in engineering practice.

关键词： Reduced order modeling Fluidized bed Deep learning Bi-LSTM

Exploring the Effect of Plasticity on the Phase Imaging of TM-AFM Through Molecular Dynamics Simulations

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Acta Mechanica Solida Sinica 2024年第2期37卷 297-304页

作者： Guolin Liu Yu Zeng Yaxin Chen Zheng Wei School of Mechanical and Electrical Engineering Beijing University of Chemical TechnologyBeijing100029China

In the tapping-mode atomic force microscope(TM-AFM),the probe tip continuously taps the sample surface,which may cause plastic deformation of the sample and result in energy *** energy dissipation of the probe is closely related to the scanned phase *** quantify the energy dissipation due to plastic indentations of the sample,this study utilized a combination of molecular dynamics(MD)simulations and experiments on single-crystal copper samples,including multiple nano-indentation *** energy dissipation of the probe due to the plastic deformation of the sample was calculated by integrating the hysteresis curve of the indentation depth versus the force applied to the *** simulation results are in good agreement with the experimental *** sets of results have demonstrated that the plastic energy dissipation decreases as the number of indentations increases,and eventually the energy of the probe tends to *** equilibrium energy dissipation is associated with other dissipation ***,it was observed that,after hundreds of taps,the dissipated energy of plastic deformation could be ignored,implying that the scanned image may not reflect the plasticity information of the sample after multiple taps of the probe on the sample surface for scanning.

关键词： Atomic force microscopy Force-distance curves Nano-indentations Plasticity Molecular dynamics

Effects of air damping on quality factors of different probes in tapping mode atomic force microscopy

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Chinese Physics B 2024年第9期33卷 506-519页

作者： Yu Zeng Guo-Lin Liu Jin-Hao Liu Zheng Wei School of Mechanical and Electrical Engineering Beijing University of Chemical TechnologyBeijing 100029China

The AFM probe in tapping mode is a continuous process of energy dissipation,from moving away from to intermittent contact with the sample *** present,studies regarding the energy dissipation mechanism of this continuous process have only been reported sporadically,and there are no systematic explanations or experimental verifications of the energy dissipation mechanism in each stage of the continuous *** quality factors can be used to characterize the energy dissipation in TM-AFM *** this study,the vibration model of the microcantilever beam was established,coupling the vibration and damping effects of the microcantilever *** quality factor of the vibrating microcantilever beam under damping was derived,and the air viscous damping when the probe is away from the sample and the air squeeze film damping when the probe is close to the sample were *** addition,the mechanism of the damping effects of different shapes of probes at different tip–sample distances was *** accuracy of the theoretical simplified model was verified using both experimental and simulation methods.A clearer understanding of the kinetic characteristics and damping mechanism of the TM-AFM was achieved by examining the air damping dissipation mechanism of AFM probes in the tapping mode,which was very important for improving both the quality factor and the imaging quality of the TM-AFM *** study’s research findings also provided theoretical references and experimental methods for the future study of the energy dissipation mechanism of micro-nano-electromechanical systems.

关键词： TM-AFM quality factors air viscous damping air squeeze film damping

Temperature influence on minimum fluidization velocity:Complexity,mechanism,and solutions

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Particuology 2024年第5期88卷 344-349页

作者： Qingjin Zhang Liangliang Fu Guangwen Xu Dingrong Bai Key Laboratory on Resources chemicals and Material of Ministry of Education Shenyang University of Chemical TechnologyShenyang 110142China School of Materials Science and Engineering Shenyang University of TechnologyShenyang 110142China School of chemical Engineering University of Science and Technology LiaoningAnshan 114051China

Fluidized-bed reactors are widely employed in various high-temperature industrial ***,it is crucial to understand the temperature effect on various fluidization phenomena,specifically the minimum fluidization velocity(U_(mf))that governs various aspects of fluidized bed *** this study,we comprehensively analyze U_(mf) data from the literature to unravel the complexity and underlying mechanisms of temperature influence on this critical *** research examines experimental data encompassing a wide range of temperatures,pressures,and solid *** analysis reveals that the influence of temperature on U_(mf) is fundamentally determined by the relative importance of hydrodynamic forces and interparticle forces within fluidized beds and is realized by three distinctive temperature-induced changes:gas properties,bed voidage,and physiochemical characteristics of *** this basis,an equation is derived to enable predictions of temperature influences on the minimum fluidization velocity under broad temperature conditions.

关键词： High-temperature gas-solids fluidized beds Minimum fluidization velocity Hydrodynamic forces Interparticle forces Bed voidage

Non-isothermal kinetics and characteristics of calcium carbide nitridation reaction with calcium-based additives

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Frontiers of chemical Science and Engineering 2024年第4期18卷 49-61页

作者： Zhihan Zhang Mengxiao Yu Xiaoyu Zhang Jinli Zhang You Han School of chemical Engineering and technology Tianjin UniversityTianjin 300350China Haihe Laboratory of Sustainable chemical Transformations Tianjin 300192China

The nitridation reaction of calcium carbide and N_(2) at high temperatures is the key step in the production of ***,the challenges faced by this process,such as high energy consumption and poor product quality,are mainly attributed to the lack of profound understanding of the *** study aimed to improve this process by investigating the non-isothermal kinetics and reaction characteristics of calcium carbide nitridation reaction at different heating rates(10,15,20,and 30℃·min^(-1))using thermogravimetric *** kinetic equation for the nitridation reaction of additive-free calcium carbide sample was obtained by combining model-free methods and model-fitting *** effect of different calcium-based additives(CaCl_(2) and CaF_(2))on the reaction was also *** results showed that the calcium-based additives significantly reduced reaction temperature and activation energy E_(a) by about 40% with CaF_(2) and by 55%-60% with CaCl_(2).The reaction model f(α)was also changed from contracting volume(R3)to 3-D diffusion models with D3 for CaCl_(2) and D4 for CaF_(2).This study provides valuable information on the mechanism and kinetics of calcium carbide nitridation reaction and new insights into the improvement of the lime-nitrogen process using calcium-based additives.

关键词： lime-nitrogen calcium carbide calciumbased additive thermogravimetric analysis nonisothermal kinetics

Highly dispersed MgInCe-mixed metal oxides catalyzed direct carbonylation of glycerol and CO_(2)into glycerol carbonate

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Chinese Journal of chemical Engineering 2024年第8期72卷 153-163页

作者： Xufang Chen Xin Shu Yanru Zhu Jian Zhang Zhigang Chai Hongyan Song Zhe An Jing He State Key Laboratory of chemical Resource Engineering Beijing University of Chemical TechnologyBeijing 100029China Quzhou Institute for Innovation in Resource chemical Engineering Quzhou 324000China

Glycerol carbonate,an important glycerol value-added product,has been widely used as an active intermediate and inert solvent in the synthesis of cosmetics,detergents,chemical intermediates,polymers,and so *** direct carbonylation from glycerol with CO_(2)is considered a promising route,but still tough work due to the thermodynamic stability and the kinetic inertness of CO_(2).In this work,highlyselective direct carbonylation of glycerol and CO_(2)into glycerol carbonate has been achieved over highly dispersed MgInCe-mixed metal oxides(MgInCe-MMO),which were prepared through the topological transformation derived from the MgInCe-layered double hydroxides(MgInCe-LDHs).By precisely modulating the surface basic-acidic properties and the oxygen vacancies,an efficient carbonylation of glycerol with CO_(2)has been achieved with a selectivity of up to>99%to glycerol *** investigation into the synergistic catalysis of base-acid sites and oxygen vacancies has been clarified.

关键词： Catalytic reaction engineering Glycerol carbonate Direct carbonylation from glycerol Carbon dioxide Mixed metal oxides Synergistic catalysis

Molecular-scale co-assembly membranes derived from keplerate cluster:carbonic anhydrase-mimicking nanocapsules for enhanced CO_(2)/N_(2)separation

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Science China Chemistry 2024年第10期67卷 3271-3282页

作者： Wan-Lei Zhao Hongqiang Li Ruoxuan Zheng Yixin Yang Wei Chen Yu-Fei Song State Key Laboratory of chemical Resource Engineering Beijing University of Chemical TechnologyBeijing 100029China Quzhou Institute for Innovation in Resource chemical Engineering Quzhou 324000China

The development of CO_(2)separation membranes with high permeability and high selectivity,as well as ultra-thin selective layers,has always been ***,a molecular-scaled co-assembly strategy is employed to fabricate the Pebax-Mo_(132)(Pebax=polyether-block-amide copolymer;Mo_(132)=(NH_(4))_(42)[Mo_(72)^(Ⅵ)Mo_(60)^(Ⅴ)O_(372)(CH_(3)COO)_(30)(H_(2)O)_(72)])*** optimal selfstanding membrane,Pebax-Mo_(132)-5%,shows a CO_(2)permeability of~384 Barrer and an ultra-high ideal CO_(2)/N_(2)selectivity of~244,outperforming most membranes reported in the *** CO_(2)permeability and ideal CO_(2)/N_(2)selectivity are increased by 70%and 367%,respectively,compared with the pristine Pebax membrane.A thin-film composite membrane prepared by spin-coating technique on a support membrane with gutter layers also exhibits a CO_(2)permeance of 838 GPU and a CO_(2)/N_(2)selectivity of *** excellent performance can be attributed to the following reasons:(1)strong hydrogen bonding interactions between{Mo_(132)}clusters and Pebax confer excellent interfacial compatibility to the mixed matrix membranes;(2)incorporation of hollow{Mo_(132)}clusters into the Pebax molecular chain decreases the crystallinity of Pebax,and thereby accelerates the chain dynamics and increases the free volume of the membrane;(3)in situ diffuse reflectance infrared Fouriertransform spectroscopy demonstrates that the{Mo_(132)}clusters can effectively catalyze the hydration reaction of CO_(2)and promote the transport of CO_(2);(4)furthermore,the 0.35 nm pores of the crown ether-type{Mo_(9)O_(9)}allow the accurate size sieving of CO_(2)(0.33 nm)and N_(2)(0.36 nm)molecules.

关键词： polyoxometalates molecular-scale assembly CO_(2)capture mixed matrix membranes

Microfluidic preparation of surfactant-free ultrafine DAAF with tunable particle size for insensitive initiator explosives

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Defence technology（防务技术） 2024年第9期39卷 42-52页

作者： Bo Yang Rui Li Wei Cao Si-min He Jincan Zhu Qi Wu Heng Ding Jin Chen Weimiao Wang Zhiqiang Qiao Xiaodong Li Guangcheng Yang Institute of chemical Materials China Academy of Engineering PhysicsMianyang 621900China Southwest university of Science and technology Mianyang 621010China School of chemical Engineering Nanjing University of Science and TechnologyNanjing 210094China

High purity and ultrafine DAAF(u-DAAF)is an emerging insensitive charge in *** there are many ways to obtain u-DAAF,developing a preparation method with stable operation,accurate control,good quality consistency,equipment miniaturization,and minimum manpower is an inevitable requirement to adapt to the current social technology development *** reported is the microfluidic preparation of u-DAAF with tunable particle size by a passive swirling *** the guidance of recrystallization growth kinetics and mixing behavior of fluids in the swirling microreactor,the key parameters(liquid flow rate,explosive concentration and crystallization temperature)were screened and optimized through screening *** the condition that no surfactant is added and only experimental parameters are controlled,the particle size of recrystallized DAAF can be adjusted from 98 nm to 785 nm,and the corresponding specific surface area is 8.45 m^(2)·g^(-1)to 1.33 m^(2)·g^(-1).In addition,the preparation method has good batch stability,high yield(90.8%-92.6%)and high purity(99.0%-99.4%),indicating a high practical application *** explosion derived flyer initiation tests demonstrate that the u-DAAF shows an initiation sensitivity much lower than that of the raw DAAF,and comparable to that of the refined DAAF by conventional spraying crystallization *** study provides an efficient method to fabricate u-DAAF with narrow particle size distribution and high reproducibility as well as a theoretical reference for fabrication of other ultrafine explosives.

关键词： Microfluidic preparation Screening crystallization conditions Narrow particle size distribution Low initiation sensitivity Ultrafine DAAF