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中国化学工程学报（英文版）
中国化学工程学报（英文版）

廖叶华

双月刊

1004-9541

64980783@126.com

010-64980783

100011

北京东城区青年湖南街13号

中国化学工程学报（英文版）/Journal Chinese Journal of Chemical EngineeringCSCDCSTPCD北大核心EISCI
查看更多>>The Chinese Journal of Chemical Engineering (Bimonthly, started in 1982) is the official journal of the Chemical Industry and Engineering Society of China and published by the Chemical Industry Press. The aim of the journal is to develop the international exchange of scientific and technical information in the field of chemical engineering. It publishes original research papers that cover the major advancements and achievements in chemical engineering in China as well as some articles from overseas contributors. The topics of journal include chemical engineering, chemical technology, biochemical engineering, energy and environmental engineering and other relevant fields. Papers are published on the basis of their relevance to theoretical research, practical application or potential uses in the industry as Research Papers, Research Notes, Chemical Engineering Data and Reviews. Prominent domestic and overseas chemical experts and scholars have been invited to form an International Advisory Board and the Editorial Committee. It enjoys recognition among Chinese academia and industry as a reliable source of information of what is going on in chemical engineering research, both domestic and abroad.
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    Accelerating Factor Xa inhibitor discovery with a de novo drug design pipeline

    Yujing ZhaoQilei LiuJian DuQingwei Meng...
    85-94页
    查看更多>>摘要：Small-molecule drugs are essential for maintaining human health.The objective of this study is to identify a molecule that can inhibit the Factor Xa protein and be easily procured.An optimization-based de novo drug design framework,DrugCAMD,that integrates a deep learning model with a mixed-integer nonlinear programming model is used for designing drug candidates.Within this framework,a virtual chemical library is specifically tailored to inhibit Factor Xa.To further filter and narrow down the lead compounds from the designed compounds,comprehensive approaches involving molecular docking,binding pose metadynamics(BPMD),binding free energy calculations,and enzyme activity inhibition analysis are utilized.To maximize efficiency in terms of time and resources,molecules for in vitro activity testing are initially selected from commercially available portions of customized virtual chemical li-braries.In vitro studies assessing inhibitor activities have confirmed that the compound EN300-331859 shows potential Factor Xa inhibition,with an IC50 value of 34.57 μmol·L-1.Through in silico molecular docking and BPMD,the most plausible binding pose for the EN300-331859-Factor Xa complex are identified.The estimated binding free energy values correlate well with the results obtained from bio-logical assays.Consequently,EN300-331859 is identified as a novel and effective sub-micromolar in-hibitor of Factor Xa.
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    Continuous synthesis of N,N-dicyanoethylaniline in microreactors:Reaction kinetics and process intensification

    Pengcheng LuYaoyao LiJianjun ZhangYuchao Zhao...
    95-105页
    查看更多>>摘要：Cyanoethylation of phenylamine is one of the important steps for the production of dicyanoethyl-based disperse dyes.However,the exothermic nature of this reaction and the inherent instability of inter-mittent dynamic operation pose challenges in achieving both high safety and reaction efficiency.In this study,a continuous cyanoethylation of phenylamine for synthesizing N,N-dicyanoethylaniline in a microreactor system has been developed.By optimizing the reaction conditions,the reaction time was significantly reduced from over 2 h in batch operation to approximately 14 min in the microreactor,while high conversion and selectivity were maintained.Based on the reaction network constructed,the reaction kinetics was established,and the kinetic parameters were then determined.These findings provide valuable insights into a controllable cyanoethylation reaction,which would be helpful for the design of efficient processes and optimization of reactors.
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    Tuning the cross-linked structure of basic poly(ionic liquid)to develop an efficient catalyst for the conversion of vinyl carbonate to dimethyl carbonate

    Zhaoyang QiShiquan ZhongHuiyun SuChangshen Ye...
    106-116页
    查看更多>>摘要：Dimethyl carbonate(DMC)is a crucial chemical raw material widely used in organic synthesis,lithium-ion battery electrolytes,and various other fields.The current primary industrial process employs a conventional sodium methoxide basic catalyst to produce DMC through the transesterification reaction between vinyl carbonate and methanol.However,the utilization of this catalyst presents several chal-lenges during the process,including equipment corrosion,the generation of solid waste,susceptibility to deactivation,and complexities in separation and recovery.To address these limitations,a series of alkaline poly(ionic liquid)s,i.e.[DVBPIL][PHO],[DVCPIL][PHO],and[TBVPIL][PHO],with different cross-linking degrees and structures,were synthesized through the construction of cross-linked polymeric monomers and functionalization.These poly(ionic liquid)s exhibit cross-linked structures and control-lable cationic and anionic characteristics.Research was conducted to investigate the effect of the cross-linking degree and structure on the catalytic performance of transesterification in synthesizing DMC.It was discovered that the appropriate cross-linking degree and structure of the[DVCPIL][PHO]catalyst resulted in a DMC yield of up to 80.6％.Furthermore,this catalyst material exhibited good stability,maintaining its catalytic activity after repeated use five times without significant changes.The results of this study demonstrate the potential for using alkaline poly(ionic liquid)s as a highly efficient and sus-tainable alternative to traditional catalysts for the transesterification synthesis of DMC.
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    An integrated technology for the absorption and utilization of CO2 in alkanolamine solution for the preparation of BaCO3 in a high-gravity environment

    Kangrui NieRuize ShangFuming MiaoLiuxiang Wang...
    117-125页
    查看更多>>摘要：In this study,an integrated technology is proposed for the absorption and utilization of CO2 in alka-nolamine solution for the preparation of BaCO3 in a high-gravity environment.The effects of absorbent type,high-gravity factor,gas/liquid ratio,and initial BaCl2 concentration on the absorption rate and amount of CO2 and the preparation ofBaCO3 are investigated.The results reveal that the absorption rate and amount of CO2 follow the order of ethyl alkanolamine(MEA)＞diethanol amine(DEA)＞N-meth-yldiethanolamine(MDEA),and thus MEA is the most effective absorbent for CO2 absorption.The ab-sorption rate and amount of CO2 under high gravity are higher than that under normal gravity.Notably,the absorption rate at 75 min under high gravity is approximately 2 times that under normal gravity.This is because the centrifugal force resulting from the high-speed rotation of the packing can greatly increase gas-liquid mass transfer and micromixing.The particle size of BaCO3 prepared in the rotating packed bed is in the range of 57.2-89 nm,which is much smaller than that prepared in the bubbling reactor(＞100.3 nm),and it also has higher purity(99.6％)and larger specific surface area(14.119 m2.g-1).It is concluded that the high-gravity technology has the potential to increase the absorption and utilization of CO2 in alkanolamine solution for the preparation of BaCO3.This study provides new insights into carbon emissions reduction and carbon utilization.
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    Direct observation of ordered-disordered structural transition of MoS2-confined ionic liquids

    Yumiao LuWeilu DingKun LiYanlei Wang...
    126-132页
    查看更多>>摘要：Ionic liquids(ILs)are an emerging class of media of fundamental importance for chemical engineering,especially due to their interaction with solid surfaces.Here,we explore the growth phenomenon of surface-confined ILs and reveal a peculiar structural transition behavior from order to disorder above a threshold thickness.This behavior can be explained by the variation of interfacial forces with increasing distance from the solid surface.Direct structural observation of different ILs highlights the influence of the ionic structure on the growth process.Notably,the length of the alkyl chain in the cation is found to be a determining factor for the ordering trend.Also,the thermal stability of surface-confined ILs is investigated in depth by controlling annealing treatments.It is found that the ordered monolayer ILs exhibit high robustness against high temperatures.Our findings provide new perspectives on the properties of surface-confined ILs and open up potential avenues for manipulating the structures of nanometer-thick IL films for various applications.
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    Kinetics insights into size effects of carbon nanotubes'growth and their supported platinum catalysts for 4,6-dinitroresorcinol hydrogenation

    Yan ZhangXiangxue ZhangKeng SangWenyao Chen...
    133-140页
    查看更多>>摘要：Size effects are a well-documented phenomenon in heterogeneous catalysis,typically attributed to al-terations in geometric and electronic properties.In this study,we investigate the influence of catalyst size in the preparation of carbon nanotube(CNT)and the hydrogenation of 4,6-dinitroresorcinol(DNR)using Fe2O3 and Pt catalysts,respectively.Various Fe2O3/Al2O3 catalysts were synthesized for CNT growth through catalytic chemical vapor deposition.Our findings reveal a significant influence of Fe2O3 nano-particle size on the structure and yield of CNT.Specifically,CNT produced with Fe2O3/Al2O3 containing 28％(mass)Fe loading exhibits abundant surface defects,an increased area for metal-particle immobi-lization,and a high carbon yield.This makes it a promising candidate for DNR hydrogenation.Utilizing this catalyst support,we further investigate the size effects of Pt nanoparticles on DNR hydrogenation.Larger Pt catalysts demonstrate a preference for 4,6-diaminoresorcinol generation at(1 0 0)sites,whereas smaller Pt catalysts are more susceptible to electronic properties.The kinetics insights obtained from this study have the potential to pave the way for the development of more efficient catalysts for both CNT synthesis and DNR hydrogenation.
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    Characteristics and mechanism of Ni2+and Cd2+adsorption by recovered perlite from agar extraction residue

    Juan WangYanbing ZhuZedong JiangXiping Du...
    141-152页
    查看更多>>摘要：Ni2+and Cd2+in wastewater accumulated through the ecological chain and could jeopardize human health.Adsorption of Ni2+and Cd2+from wastewater using recovered perlite was an important way to solve the problem of resource utilization of solid waste from agar production.Our previous study confirmed that recovered perlite from agar extraction residue had better pore size and specific surface area than commercial perlite.However,the adsorption efficiency and adsorption mechanism of recov-ered perlite were the main factors limiting its adsorption application.The adsorption process of Ni2+and Cd2+by recovered perlite in aqueous solution was described by the pseudo-second-order kinetic equation,and the relevant adsorption mechanism was mainly chemisorption.Compared with com-mercial perlite,the adsorption removal rate of Ni2+and Cd2+by enzymatic recovered perlite could reach 92.9％and 89.2％,respectively,and were improved by 12.63％and 13.03％.Langmuir isothermal adsorption model could better describe the isothermal adsorption process of recovered perlite on heavy metal Ni2+and Cd2+,and the relevant adsorption mechanism was mainly monolayer adsorption.The X-ray photoelectron spectroscopy(XPS)results indicated that the decrease of Si-O Si2+hydroxyl coordination bond and the increase of C-Si bond might make the binding effect of recovered perlite with heavy metals stronger.The competitive adsorption of Ni2+and Cd2+by recovered perlite was still dominated by chemisorption and monolayer adsorption.This study was expected to provide a theoretical basis and technical support for the removal of Ni2+and Cd2+from wastewater using recovered perlite from seaweed residue.
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    Highly dispersed MglnCe-mixed metal oxides catalyzed direct carbonylation of glycerol and CO2 into glycerol carbonate

    Xufang ChenXin ShuYanru ZhuJian Zhang...
    153-163页
    查看更多>>摘要：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,poly-mers,and so on.The direct carbonylation from glycerol with CO2 is considered a promising route,but still tough work due to the thermodynamic stability and the kinetic inertness of CO2.In this work,highly-selective direct carbonylation of glycerol and CO2 into glycerol carbonate has been achieved over highly dispersed MglnCe-mixed metal oxides(MglnCe-MMO),which were prepared through the topological transformation derived from the MglnCe-layered double hydroxides(MglnCe-LDHs).By precisely modulating the surface basic-acidic properties and the oxygen vacancies,an efficient carbonylation of glycerol with CO2 has been achieved with a selectivity of up to＞99％to glycerol carbonate.Deep investigation into the synergistic catalysis of base-acid sites and oxygen vacancies has been clarified.
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    Temperature-dependent solubility of Rebaudioside A in methanol/ethanol and ethyl acetate mixtures:Experimental measurements and thermodynamic modeling

    Zhenguang LiuZexiang DingYifeng CaoBaojian Liu...
    164-176页
    查看更多>>摘要：The equilibrium solubility of Rebaudioside A(Reb A)Form Ⅱ in binary mixtures of methanol/ethanol and ethyl acetate was quantitatively determined within the temperature range of 283.15-328.15 K at ambient pressure.The experimental findings indicate a positive correlation between the solubility of Reb A(Form Ⅱ)and both the temperature and the methanol/ethanol content in the solvent system.To describe the solubility data,six distinct models were employed:the modified Apelblat equation,the λh model,the combined nearly ideal binary solvent/Redlich-Kister(CNIBS/R-K)model,the van't Hoff-Jouyban-Acree(VJA)model,the Apelblat-Jouyban-Acree(AJA)model,and the non-random two-liquid(NRTL)model.The combined nearly ideal binary solvent/Redlich-Kister model exhibited the most precise fit for solubility in methanol+ethyl acetate mixtures,reflected by an average relative deviation(ARD)of 0.0011 and a root mean square deviation(RMSD)of 12 ×10-7.Conversely,for ethanol+ethyl acetate mixtures,the modified Apelblat equation provided a superior correlation(ARD=0.0014,RMSD=4×10-7).Furthermore,thermodynamic parameters associated with the dissolution of Reb A(Form Ⅱ),including enthalpy,entropy,and the Gibbs energy change,were inferred from the data.The findings underscore that the dissolution process is predominantly endothermic across the solvent sys-tems examined.Notably,the entropy changes appear to have a significant influence on the Gibbs free energy associated with the dissolution of Reb A(Form Ⅱ),suggesting that entropic factors may play a pivotal role in the studied systems.
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    Effect of internal structure of a batch-processing wet-etch reactor on fluid flow and heat transfer

    Qinghang DengJunqi WengLei ZhouGuanghua Ye...
    177-186页
    查看更多>>摘要：Batch-processing wet-etch reactors are the key equipment widely used in chip fabrication,and their performance is largely affected by the internal structure.This work develops a three-dimensional computational fluid dynamics(CFD)model considering heat generation of wet-etching reactions to investigate the fluid flow and heat transfer in the wet-etch reactor.The backflow is observed below and above the wafer region,as the flow resistance in this region is high.The temperature on the upper part of a wafer is higher due to the accumulation of reaction heat,and the average temperature of the side wafer is highest as its convective heat transfer is weakest.Narrowing the gap between wafer and reactor wall can force the etchant to flow in the wafer region and then facilitate the convective heat transfer,leading to better within-wafer and wafer-to-wafer etch uniformities.An inlet angle of 60° balances fluid by-pass and mechanical energy loss,and it yields the best temperature and etch uniformities.The batch with 25 wafers has much wider flow channels and much lower flow resistance compared with that with 50 wafers,and thus it shows better temperature and etch uniformities.These results and the CFD model should serve to guide the optimal design of batch-processing wet-etch reactors.
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