Journal of Chemical Engineering of Chinese Universities

  • Research progress on catalytic applications of novel two-dimensional layered material MXene

    ZHOU Yuan;LI Li;YANG Rui;CHEN Xirong;TIAN Qianlei;School of Microelectronics and Physics, Hunan University of Technology and Business;Xiangjiang Laboratory;

    In recent years, MXene materials as emerging two-dimensional transition metal carbides or nitrides, have shown a significant potential as novel catalytic materials due to their high conductivity, rich surface functional groups, and two-dimensional layered structure. In catalytic reactions, MXene materials not only provide more active sites but also enhance catalytic performance by modulating their structure and surface chemistry, thus overcoming the limitations of current catalytic technologies. This article summarizes the preparation methods of MXene materials and systematically reviews their application progress and research status in photocatalysis, thermocatalysis, and electrocatalysis. It also discusses the mechanisms and performance optimization strategies of MXene in different catalytic reactions, as well as the issues related to the stability and recyclability of MXene materials. Finally, the article concludes by outlining the future research priorities of MXene materials and their application prospects in energy conversion and environmental remediation.

    2025 06 v.39 [Abstract][OnlineView][Download 2303K]

  • Thermodynamic analysis on a coupled system of organic liquid dehydrogenation and SOFC

    QIU Meilan;KANG Lixia;LIU Yongzhong;School of Chemical Engineering and Technology, Xi′an Jiaotong University;Engineering Research Center of New Energy System Engineering and Equipment, University of Shaanxi Province;Shaanxi Provincial Research and Development Platform for Generic Technologies of Liquid Organic Hydrogen Carriers;

    The solid oxide fuel cell(SOFC) fueled by hydrogen, as an efficient and environmentally friendly energy conversion technology, has demonstrated significant potential and advantages in the transportation sector in recent years. However, for its large-scale application in transportation, it is necessary to overcome the difficulties in hydrogen storage and transport, as well as inadequate supporting infrastructure like hydrogen refueling stations. Liquid organic hydrogen carrier(LOHC) technology is expected to address these challenges. When the dehydrogenation process of LOHC is carried out in mobile sources, the required heat can be effectively supplied by the high-temperature waste gas generated by the SOFC. Based on this, the work proposed a coupled system integrating LOHC dehydrogenation with SOFC(LOHC-SOFC). The primary objective of this system was to meet the hydrogen demand of SOFC while harnessing the waste heat generated by SOFC to meet the thermal requirements of the LOHC dehydrogenation reaction, thereby enhancing the overall energy utilization efficiency. To this end, this paper used Aspen Plus software to establish a thermodynamic simulation and calculation model for the LOHC-SOFC system, maintaining a constant output power of SOFC. A comprehensive energy and exergy analysis of the system was then conducted. The results showed that under nominal condition, the electrical efficiency of SOFC was 46.06%,while the electrical efficiency and the exergy efficiency of the coupled system were 44.79%, and 47.59%, respectively. The system's exergy loss was 4.034 kW, primarily attributed to the air preheater, SOFC and afterburner. In addition, the effects of main parameters such as the hydrogen storage carrier types, the operating temperature and pressure of SOFC on the outputs and thermodynamic performance indicators of system were investigated. These insights offer valuable guidance and suggestions for the design of LOHC-SOFC system.

    2025 06 v.39 [Abstract][OnlineView][Download 2187K]

  • Flow pattern evolution and three-dimensional liquid film distribution characteristics in falling film over elliptical horizontal tubes

    LIU Xu;ZHANG Shuaishuai;ZHANG Nan;MA Xuehu;School of Chemical Engineering,Dalian University of Technology;Longhua Technology Group (Luoyang) Co.Ltd.;

    To address the unclear regulation mechanisms of liquid film distribution in industrial falling film heat exchangers,this paper proposes a novel method that synergistically regulates the three-dimensional hydrodynamics of liquid films through superhydrophilic surface and elliptical tube installment.A combined visualization-spectroscopy experimental platform was constructed,integrating a confocal displacement spectrometer(1 000 Hz/1 μm precision) and high-speed imaging for coordinated observation.The temporal and spatial evolution of liquid films during the transition from droplet flow to columnar flow was quantitatively analyzed with Re=59-220.The study reveals that a superhydrophilic surface fabricated via boehmite nanostructure modification(contact angle <5°) results in an11% reduction with liquid film thickness compared to hydrophilic tubes.When the major axis of the elliptical tube is oriented vertically,the circumferential uniformity of the liquid film improves,and axial central effect is enhanced,such as that the liquid film thickness at l*=0.5 increases by 35%-41% compared to l*=0.A predictive formula relating film thickness to Reynolds number was established,and the pattern of deviation from the classical Nusselt theory at Re(Re=88-118) was revealed.These findings provide theoretical support for the optimized design of industrial falling film heat exchangers.

    2025 06 v.39 [Abstract][OnlineView][Download 3145K]

  • Experimental analysis and predictive model of falling film flow pattern transition betweem horizontal two-dimensional finned tubes

    CHEN Jingdong;GAO Penghui;GUO Xiaochao;SHI Lei;School of Mechanics and Civil Engineering,China University of Mining and Technology;School of Architecture,Tsinghua University;Zhejiang Loopmaster Energy Technology Co.Ltd.;

    The different flow patterns formed between horizontal tubes in a falling film heat exchanger can affect the heat and mass transfer performance of the heat exchanger. To accurately predict the transition of flow patterns between tubes, this paper designed and built a horizontal two-dimensional finned tube falling film flow system. Based on experimental results, this paper adopted a machine learning research method to establish a flow pattern prediction model between tubes that comprehensively considers the influence factors of tube spacing and fin structure. The research results show that the deviation between the predicted values of the model and the experimental values can be controlled within ±20%. Compared with traditional models in the literature, the machine learning model shows significant advantages in prediction accuracy. The research results of this paper provide a new reference basis for the development of subsequent falling film flow pattern prediction models.

    2025 06 v.39 [Abstract][OnlineView][Download 2254K]

  • Research on the influence of Tesla valve structural parameters on one-direction flow characteristic and modification

    SU Chunlei;QIU Dongliang;YE Kai;CHEN Longxiang;School of Advanced Manufacturing,Fuzhou University;Quanzhou Institute of Equipment Manufacturing,Haixi Institutes,Chinese Academy of Sciences;Fujian College,University of Chinese Academy of Sciences;

    The Tesla valve is a type of passive one-way valve. The enhancement of its one-direction flow characteristic can optimize the fluid control efficiency and improve the compactness of the valve structure. To address this,an innovative structural modification was proposed based on the existing Tesla valve. Valve components were fabricated by Three-Dimensional(3D) printing, and a platform was established to verify the accuracy of numerical simulations. The impacts of baffle height, valve spacing, and the number of stages on its one-direction flow characteristic were analyzed via simulations. The results demonstrated that the one-direction flow characteristic of the modified single-stage Tesla valve was elevated by 20.82%. In comparison with the original eight-stage structure, while reducing two stages, the forward pressure drop was decreased and the reverse pressure drop was remarkably increased, enabling over 24.52%space savings.

    2025 06 v.39 [Abstract][OnlineView][Download 1883K]

  • Kinetics of acetylation of 4-hydroxy-2-benzoic acid and 6-hydroxy-2-naphthoic acid

    YAO Jiarui;WU Yuxuan;CHANG Cheng;ZHANG Cailiang;GU Xueping;FENG Lianfang;College of Engineering, Zhejiang University;State Key Laboratory of Chemical Engineering and Low-Carbon Technology, College of Chemical Engineering and Biological Engineering, Zhejiang University;Institute of Zhejiang University-Quzhou;

    The acetylation of 4-hydroxybenzoic acid(HBA) and 6-hydroxy-2-naphthoic acid(HNA) with acetic anhydride is a key step in synthesizing high-performance liquid crystalline polyarylate monomers.A real-time monitoring method using in situ Raman spectroscopy was developed to investigate the kinetics of acetylation reactions at various temperatures and feeding ratios.The reaction kinetics were modeled with experimental data,yielding root mean square errors of 5.57×10~(-3) and 2.71×10~(-3) for the predicted conversions.Results indicate that both reactions are reversible reactions,with apparent activation energies of 53.5 kJ·mol~(-1)(HBA) and 45.1 kJ·mol~(-1)(HNA),and pre-exponential factors of 2.9×10~3 and 9.2×10~2 L·mol~(-1)·min~(-1),respectively.The equilibrium constants as a function of temperature were given by 14.5exp(396.29/T) for HBA and 18.4exp(565.31/T) for HNA.The phenolic hydroxyl conversion in the acetylation of both HBA and HNA increased with higher temperatures or feeding ratios.In the HBA system,decreasing the temperature or increasing the feeding ratios favored a product acetoxy-tocarboxyl ratio closer to 1.In contrast,the acetoxy-to-carboxyl ratio in the HNA system remained stable around 0.9under various experimental conditions.

    2025 06 v.39 [Abstract][OnlineView][Download 3622K]

  • Study on esterification kinetics of glycerol monobutyrate

    LIU Hao;WANG Chengxi;WANG Hengxiu;CHEN Jizhong;College of Chemical and Biological Engineering, Zhejiang University;Jiangsu Hengxing New Material Technology Co.Ltd.;

    In a stirred tank reactor, solid acid catalyst was used to catalyze the esterification of glycerol and butyric acid to prepare monoglyceride. The effects of reaction temperature, reaction time, and catalyst dosage on the reaction process were investigated. We studied the chemical equilibrium and reaction rate of glycerol and butyric acid esterification to produce monoglyceride butyrate. A kinetic model for second-order reversible reactions was established based on experimental results. The results showed that the chemical equilibrium constant for synthesizing monoglycerides increased with temperature, and the variation followed the Van't Hoff equation. The reaction was endothermic. The reaction rate constants for esterification, hydrolysis, and esterification of butyric acid glycerides with 2%catalyst by mass of butyric acid satisfied the Arrhenius equation, and the corresponding activation energies were 60.1, 51.2, and 63.3 kJ·mol~(-1), respectively.

    2025 06 v.39 [Abstract][OnlineView][Download 1022K]

  • The role of Ti active sites in TS-1 catalyzed benzene hydroxylation to phenol

    JIANG Yingdi;ZHAN Wanbin;YANG Chao;XIA Changjiu;QIAN Gang;DUAN Xuezhi;ZHOU Xinggui;State Key Laboratory of Chemical Engineering and Low-Carbon Technology, East China University of Science and Technology;Sinopec Research Institute of Petroleum Processing Co.Ltd.;

    The role of different Ti active sites in TS-1 catalyzed hydroxylation of benzene with H_2O_2 to phenol was investigated by evaluating two tripodal structures(Tripodal(1I) an d Tripodal(21)) and a defective Ti-Defect model.Density functional theory(DFT) at the PBE0-D3(BJ)/genecp level was employed to analyze structural evolution,atomic charge distribution,and Gibbs free energy changes during the reaction,as well as frontier molecular orbitals and electrostatic potential distributions at the reaction sites.This elucidated the reactant activation,intermediate evolution processes,and rate-controlling steps on different active sites.The results indicate that the ratecontrolling step across all three Ti sites is the electrophilic substitution reaction between the Ti-peroxo(Ti—OOH)active species generated from the interaction of H_2O_2 with Ti sites and the benzene.Among the three sites,the TiDefect site exhibits the highest atomic charge on Ti,the smallest energy level of the lowest unoccupied molecular orbital(LUMO),and the strongest surface electrostatic potential,leading to the lowest reaction energy barriers in both H_2O_2 dissociation and benzene electrophilic substitution steps.These findings provide theoretical insights for the design of high-performance TS-1 catalysts.

    2025 06 v.39 [Abstract][OnlineView][Download 3366K]

  • Highly efficient green synthesis of Heterophyllin B assisted by a soluble tag under continuous flow

    XIA Chao;YAN Yangli;HUANG Yulong;SU Xianbin;College of Chemical Engineering, Nanjing Tech University;

    In response to the problems existing in the traditional synthesis of cyclic peptides, such as the use of toxic solvents(e. g., DMF, DCM), controlled use of deprotection reagents(e. g., piperidine), low cyclization efficiency, and the dependence on specific amino acids(e. g., Cys, Lys), this work proposed a green and efficient strategy for cyclic peptide synthesis. This strategy is based on a novel soluble silicon-based hydrophobic tag,(bis(4-((triisopropylsilyl)oxy)phenyl)methyl)hydrazine(BTPH), combined with continuous flow microreactor technology, to construct an integrated system consisting of three modules: coupling, deprotection(using tetrahydropyrole instead of piperidine), and washing and extraction. Moreover, low-toxicity ethyl acetate is used to replace traditional harmful solvents like DMF. The results show that this strategy can efficiently synthesize the linear Heterophyllin B peptide hydrazine, with a crude product purity of over 90%. The cyclization is completed through anin-situgenerated acyl azide intermediate under mild conditions, with a cyclization conversion rate over 30%higher than traditional methods, improved atom economy, and a reduction in overall synthesis cost by approximately60%. This study provides a feasible path for the green continuous flow synthesis of natural cyclic peptides and has significant reference value for the modular preparation of complex peptides.

    2025 06 v.39 [Abstract][OnlineView][Download 1640K]

  • Operational optimization of batch extractive distillation for R410a based on profile generator

    ZHANG Yuxin;TAO Jian;WANG Jiayuan;ZHU Lingyu;College of Chemical Engineering,Zhejiang University of Technology;Zhejiang Engineering Design Co.Ltd.;

    Enabling refrigerant recycling is an effective strategy for reducing carbon emissions throughout the refrigerant lifecycle. The characteristics of wide distribution, large compositional variation, and unstable recovery amount of waste refrigerants make batch extraction distillation more advantageous. To address the issues of strong stiffness and time-consuming computation in the differential-algebraic model of batch extractive distillation, this paper innovatively proposes an optimization scheme that parametrizes the operating curves using a curve generator and solves them with the Bayesian optimization algorithm(BO). The effectiveness of the scheme was verified through the separation of R410a. Case results show that at least two generated curves are required to describe a complete batch extractive distillation process. Compared to stochastic optimization algorithms, BO provides better reproducibility and orders of magnitude reduction in objective function evaluations, significantly lowering computational costs.

    2025 06 v.39 [Abstract][OnlineView][Download 1119K]

  • Phosphorus doping and oxygen vacancies synergistically enhanced In2O3 photocatalytic CO2 reduction

    WEI Shuoshuo;SUN Hao;YA Zongyang;CHEN Lang;XU Dong;WANG Hua;School of Chemical Engineering and Technology,Tianjin University;

    Due to the inherent defects(such as high photogenerated carrier recombination rate and insufficient CO_2adsorption/activation capacity),In_2O_3 has low photocatalytic CO_2 reduction activity and product selectivity,so it is necessary to improve its photocatalytic CO_2 reduction performance through structure/component regulation.In this study,the phosphorus(P)-doped and oxygen-vacancies co-modified nano-flower In_2O_3 catalyst(xP-In_2O_3) was successfully prepared by a hydrothermal-roasting method coupled with the gas phase phosphating.By controlling the phosphating reaction time(x h),the P-doping amount and oxygen-vacancies concentration were optimized,thereby improving the photocatalytic CO_2 reduction activity and product selectivity.Under the gas-solid photocatalytic reaction system,the results show that the CO and CH_4 yields of 1.0P-In_2O_3 are 4.13 μmol·g~(-1)·h~(-1) and 2.54 μmol·g~(-1)·h~(-1),which are 2.6 times and 12.5 times of that of unmodified In_2O_3 respectively.These values represent that P-doping and oxygen-vacancies synergistically enhance the CO_2 reduction activity of In_2O_3 and significantly improve the selectivity of CH_4.The photoelectrical properties and CO_2 adsorption performance tests reveal that the synergistic construction of P doping and oxygen-vacancies in In_2O_3 significantly promote the separation and migration of photoinduced electron-hole pairs.This enhancement in charge separation,coupled with improved CO_2 adsorption and activation capacities,directly leads to heightened photocatalytic CO_2 reduction activity and enhanced selectivity toward CH_4 formation.Further in-situ infrared spectroscopic studies on the reaction mechanism demonstrate that the sequential reaction pathway for CO_2 conversion to CH_4 on the surface of 1.0P-In_2O_3 follows:*CO_2→*CO→*CHO→*CH_3O→CH_4.This work provides an effective strategy for constructing In_2O_3-based catalysts with high activity and high CH_4 selectivity.

    2025 06 v.39 [Abstract][OnlineView][Download 2321K]

  • Application of small-crystal Y zeolite catalysts in the production of jet fuel from Fischer-Tropsch wax

    SHAO Fan;HUANG Wenbin;GUO Fengzhi;YANG Han;XU Zhen;HUANG Meng;TIAN Yumeng;ZHOU Yasong;WANG Gang;WEI Qiang;State Key Laboratory of Heavy Oil Processing, China University of Petroleum;

    To elucidate the correlation between seed aging temperature and crystallite size regulation,Y zeolites with controlled nanocrystalline dimensions(439,249,522 nm) were hydrothermally synthesized.Incipient wetness impregnation with platinum yielded the Pt/(Y+ASA) catalyst series.Catalytic performance was evaluated using n-docosane as model compound and Fischer-Tropsch wax as real feedstock.The physicochemical and acid properties of the Y zeolites with different crystal sizes and corresponding catalysts were analyzed by a series of characterization methods.Zeolites aged at 20 C exhibited minimized crystallite size(249 nm) with maximized SiO_2/Al_2O_3 ratio(4.62),concomitant with lowest total acidity(741.3 μmol·g~(-1)) and Br??nsted acid density(204.0μmol·g~(-1)),while achieving peak BET surface area(694 m~2·g~(-1)).Weakened metal-support interactions enhanced Pt reducibility and dispersion.The optimized 0.3Pt/(Y_(20-24)+ASA) catalyst delivered peak C9-C17 yield and selectivity at 26.2% and 30.7%(n-docosane) and 19.07% and 30.16%(F-T wax).This breakthrough positions the catalyst as a technologically viable solution for aviation fuel production via hydrocracking.

    2025 06 v.39 [Abstract][OnlineView][Download 1762K]

  • Ni2+surface-doped CdS nanocrystals prepared in nanoreactors and their properties

    XIA Ketao;XIAO Hui;ZHANG Zhenqian;DING Jianning;FANG Bijun;School of Materials Science and Engineering, Jiangsu Key Laboratory of Environmentally Friendly Polymeric Materials, Jiangsu Collaborative Innovation Center of Photovoltaic Science and Engineering,Changzhou University;

    Nickel ion(Ni~(2+)) surface-doped cadmium sulfide(CdS) nanocrystals were synthesized by inverse miniemulsion method combined with solvothermal treatment.The influence of the nanocrystal precursor synthesized in nanoreactors on miniemulsion stability was investigated.The grain sizes,morphological features,element content and chemical valence states of the surface-doped or bulk-doped nanocrystals with the different Ni~(2+) doping amounts were characterized,which were solvothermally obtained.The results showed that the stable nanoreactors were approximately 330 nm in sizes when the Cd~(2+) salt/H_2O mass ratio was 75 mg/1.5 g.With the Ni~(2+) doping amount increase after precursors ripening,the solvothermal-treated Ni~(2+) surface-doped CdS nanocrystals of 1.17 mg Ni~(2+) salt/75 mg Cd~(2+) salt had a grain size of about 11 nm and a bandgap of 2.05 eV,exhibiting the good conductivity and the high light absorption.Using the regulation strategy in nanoreactors,it achieves the targeted surface modification of the Ni~(2+)surface-doped CdS.The research contributes a novel strategy to the development of advanced semiconductors.

    2025 06 v.39 [Abstract][OnlineView][Download 2226K]

  • Enzymatic grafting of zein with ε-polylysine and its functional modificationfor cotton fabric

    LIAO Sihan;LI Na;ZHANG Jingwen;LIU Di;CUI Li;Jiangnan University, College of Textile Science and Engineering;

    To address the pollution problem in hydrophobic treatment of hydrophilic surfaces using fluorine-containing compounds, in this paper, an acyl transfer reaction catalyzed by transglutaminase(TG) was utilized to graft amino-richε-polylysine onto glutamide-rich zein molecules, obtaining zein with polyamino groups, and finishing it to the oxidized cotton fabric, imparting the cotton fabric lasting hydrophobicity and antibacterial properties. Sodium dodecyl sulfate polyacrylamide gel electrophoresis(SDS-PAGE) showed that zein formed a high molecular weight protein polymer withε-polylysine after the grafting reaction, and the content of primary amine groups and lysine residues in the protein structure increased significantly. Under grafting conditions with zein at 5 g·L~(-1),ε-polylysine at1 g·L~(-1), and enzyme at 60 U·g~(-1)for 5 h, the resulting grafted product was used to modify oxidized cotton. This yielded a hydrophobic cotton fabric with a water droplet contact angle of 135.6° ±0.3°. Fourier transform infrared spectroscopy(FTIR) and scanning electron microscope(SEM) showed that the ammonia protein reached the cotton fiber surface by Schiff reaction and the inhibition rate reached 88.05%and 77.62%toE. coliandS. aureus, respectively. The finished cotton fabric has good soap-washing resistance and friction resistance stability. The research work provides a new approach for exploring environmentally friendly and non-toxic new hydrophobic surface materials, and constructing hydrophobic surfaces in the field of material surface and interface.

    2025 06 v.39 [Abstract][OnlineView][Download 2147K]

  • Preparation and properties of ion imprinted modified lignin/graphene composite quantum dots

    ZHAO Yuyang;ZHAO Dongyang;YAO Na;DING Haiyang;LI Mei;LI Shouhai;XU Lina;Institute of Chemical Industry of Forest Products,CAF, Key Lab.of Biomass Energy and Material,Jiangsu Province, Key Lab.of Chemical Engineering of Forest Products, National Forestry and Grassland Administration, National Engineering Research Center of Low-Carbon Processing and Utilization of Forest Biomass, Co-Innovation Center of Efficient Processing and Utilization of Forest Resources;College of Environment Science and Eng

    As a biomass resource with great application prospects,lignin has continuously attracted the attention and exploration of the industry in terms of improving its utilization rate and exploring its potential value.In the traditional fluorescence carbon dots modified by lignin for detecting metal ions,the detection results are "unpredictable",which restricts the development and application of such carbon dots to a certain extent.Ion-imprinted technology,by virtue of its specific ion-recognition mechanism,can strengthen the "specificity" and "selectivity" of carbon dots in recognizing metal ions,providing new research ideas for the field of carbon dots detecting metal ions.In this study,the amination modification of lignin was carried out first,and then the ion-imprinted modified lignin/graphene composite quantum dots(IIT/GQDs) with Co~(2+) s the template ion were prepared by citric acid pyrolysis method.The maximum excitation wavelength and emission wavelength of IIT/GQDs were measured as 318nm and 425 nm respectively by a fluorescence spectrometer.The average particle size of the composite quantum dots,which was measured by a transmission electron microscope,was distributed in the range of 0.5-5 nm and was in a quasi-zero-dimensional spherical shape.After eluting Co~(2+) with EDTA,it can be used as a fluorescence probe for detecting Co~(2+).In the range of 10-500 μmol·L~(-1),the fluorescence intensity(F_0/F) has a linear relationship with the concentration of Co~(2+),and the Stern-Volmer linear regression equation can be expressed as F_0/F=1.06+(3.18×10~(-4)) C(Co~(2+)),with the correlation coefficient R~2 being 0.98.In addition,IIT/GQDs can be used for Co~(2+) detection in actual water samples.This research method provides new ideas for carbon dots in the field of environmental monitoring.

    2025 06 v.39 [Abstract][OnlineView][Download 1658K]

  • Molecular dynamics simulation of CO2/SO2/H2S mixed gas absorption by a deep eutectic solvent

    LIU Jiaxing;HUA Er;School of Chemistry and Chemical Engineering, North Minzu University;Key Laboratory of Chemical Engineering and Technology;Ningxia Key Laboratory of Solar Chemical Conversion Technology;

    Factory exhaust gases have caused severe air pollutins,therefore,green absorbents for acid gas treatment are urgently needed.This study focused on a deep eutectic solvent(DES) which comprise glycerol as hydrogen bond donor and octylethylenediamine(Octen) as hydrogen bond acceptor for the absorption of CO_2,SO_2 and H_2S gases.First,DES was prepared by mixing glycerol and Octen at 1:1 molar ratio.Its formation was confirmed by melting point determination.Single and mixed gases type two systems were simulated by molecular dynamics simulations using GROM ACS software.Key parameters,including gas absorption rates,molecular distributions and interaction energies,were calculated and systematically discussed.The results revealed that the DES exhibited gas absorption capacities in the order of SO_2>CO_2>H_2S.In single-gas systems,the absorption rates were100% for SO_2,60.0% for CO_2,and 43.5% for H_2S.In mixed-gas systems,the rates slightly decreased to 100%for SO_2,54.0% for CO_2,and 41.3% for H_2S,demonstrating competitive absorption mechanism.Notably,the DES for gas absorption was complete absorption of SO_2 even in the presence of CO_2 and H_2S,indicating its significantly higher affinity for SO_2 compared to other gases.Meanwhile,Analysis of molecular distribution showed that SO_2 molecules fully dissolved in the DES liquid-phase,while CO_2 and H_2S molecules primarily accumulated at the gas-liquid interface.The DES-SO_2 interaction energy(-2 945 kJ·mol~(-1)) was significantly higher than DESCO_2(-1 261 kJ·mol~(-1)) and DES-H_2S(-742 kJ·mol~(-1)) cases,demonstrating the SO_2 preferential absorption.These findings provide critical insights for developing high-efficiency,echo-friendly gas absorbents and advancing gas separation technology.

    2025 06 v.39 [Abstract][OnlineView][Download 2948K]