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Phase equilibrium data prediction and process optimizationin butadiene extraction process

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Chinese Journal of chemical engineering 2024年第7期71卷 1-12页

作者： Baowei Niu Yanjie Yi Yuwen Wei Fuzhen Zhang Lili Wang Li Xia Xiaoyan Sun Shuguang Xiang Institute of process System engineering College of Chemical EngineeringQingdao University of Science and TechnologyQingdao 266042China

In response to the lack of reliable physical parameters in the process simulation of the butadiene extraction,a large amount of phase equilibrium data were collected in the context of the actual process of butadiene production by *** accuracy of five prediction methods,UNIFAC(UNIQUAC Functional-group Activity Coefficients),UNIFAC-LL,UNIFAC-LBY,UNIFAC-DMD and COSMO-RS,applied to the butadiene extraction process was verified using partial phase equilibrium *** results showed that the UNIFAC-DMD method had the highest accuracy in predicting phase equilibrium data for the missing ***-RS-predicted multiple systems showed good accuracy,and a large number of missing phase equilibrium data were estimated using the UNIFAC-DMD method and COSMO-RS *** predicted phase equilibrium data were checked for *** NRTL-RK(non-Random Two Liquid-Redlich-Kwong Equation of State)and UNIQUAC thermodynamic models were used to correlate the phase equilibrium *** device simulations were used to verify the accuracy of the thermodynamic model applied to the butadiene extraction *** simulation results showed that the average deviations of the simulated results using the correlated thermodynamic model from the actual values were less than 2%compared to that using the commercial simulation software,Aspen Plus and its *** average deviation was much smaller than that of the simulations using the Aspen Plus database(>10%),indicating that the obtained phase equilibrium data are highly accurate and *** best phase equilibrium data and thermodynamic model parameters for butadiene extraction are *** improves the accuracy and reliability of the design,optimization and control of the process,and provides a basis and guarantee for developing a more environmentally friendly and economical butadiene extraction process.

关键词： Butadiene extraction Phase equilibrium data Prediction methods Thermodynamic modeling process simulation

Impact of the spindle number on the material transport and mixing during planetary roller melt granulation Author links open overlay panel

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Particuology 2024年第8期91卷 260-267页

作者： Tom Lang Jens Bartsch Laboratory of Solids process engineering Department of Biochemical and Chemical EngineeringTU Dortmund University44227DortmundGermany

In comparison to the established twin-screw machines,the application of a planetary roller granulator for continuous operation of melt granulation is a promising alternative based on the unique process *** initial study focused on the material transport during processing as a key driver for the overall ***,the impact of direct process parameters on the residence time distribution was the main *** investigations are complemented in this study by considering the free processing volume,which is defined by the number of planetary spindles applied within a *** impact on the processing conditions is evaluated with respect to the process setting in terms of feed rate and rotation *** results highlight the potential of altering the underlying transport function in planetary roller melt granulation(PRMG)via the investigated direct process and equipment *** impact of the feed rate is lower in comparison,while a higher rotation speed as well as a higher free processing volume promote material ***,a normalization of the determined residence time distribution(RTD)model data was feasible with respect to the process settings and the number of applied planetary spindles in the processing *** demonstrates the key role of the free processing volume in the fundamental mechanisms of material transport and mixing during PRMG.

关键词： Continuous manufacturing Melt granulation Planetaryroller granulator Quality-by-Design Residence time Material mixing

Cobalt-nitrogen co-doped porous carbon sphere as highly efficient catalyst for liquid-phase cyclohexane oxidation with molecular oxygen and the active sites investigation

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Frontiers of chemical Science and engineering 2024年第3期18卷 101-112页

作者： Lei Chen Yuan Sun Jinshan Chi Wei Xiong Pingle Liu Fang Hao College of chemical engineering National&Local United Engineering Research Centre for Chemical Process Simulation and IntensificationXiangtan UniversityXiangtan411105China

The selective oxidation of cyclohexane to cyclohexanone and cyclohexanol(KA oil)is a challenging issue in the chemical *** present the industrial conversion of cyclohexane to cyclohexanone and cyclohexanol is normally controlled at less than 5%***,the development of highly active and stable catalysts for the aerobic oxidation of cyclohexane is necessary to overcome this low-efficiency ***,we have developed a cobalt-nitrogen co-doped porous sphere catalyst,Co-NC-x(x is the Zn/Co molar ratio,where x=0,0.5,1,2,and 4)by pyrolyzing resorcinol-formaldehyde resin *** achieved 88.28%cyclohexanone and cyclohexanol selectivity and a cyclohexane conversion of 8.88%under *** results showed that the introduction of zinc effectively alleviated the aggregation of Co nanoparticles and optimized the structural properties of the *** addition,Co0 and pyridinic-N are proposed to be the possible active species,and their proportion efficiently increased in the presence of Zn^(2+)*** this study,we developed a novel strategy to design highly active catalysts for cyclohexane oxidation.

关键词： KA oil production cyclohexane selective oxidation cobalt-nitrogen co-doped porous carbon spheres metal-organic framework

Synthesis of spherical nano-ZSM-5 zeolite with intergranular mesoporous for alkylation of ethylbenzene with ethanol to produce m-diethylbenzene

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Chinese Journal of chemical engineering 2024年第3期67卷 298-309页

作者： Siyue Wang Jinhong Li Qingxin Xu Shengjie Song Yu'ni Jiang Lidong Chen Xin Shi Weiguo Cheng Faculty of Chemistry and chemical engineering Liaoning Normal UniversityDalian 110629China Beijing Key Laboratory of Ionic Liquids Clean process Key Laboratory of Green Process and EngineeringInstitute of Process EngineeringChinese Academy of SciencesBeijing 100190China

Catalytic synthesis of m-diethylbenzene(m-DEB)through alkylation of ethylbenzene(EB)may be a promising alternative route in comparison with traditional rectification of mixed DEB,for which the top priority is to develop efficient and stable heterogeneous ***,the spherical nano-ZSM-5 zeolite with abundant intergranular mesoporous is synthesized by the seed-mediated growth method for alkylation of EB with ethanol to produce *** results show that the spherical nano-ZSM-5 zeolite exhibits better stability and higher alkylation activity at a lower temperature than those of commercial micropore *** then,the spherical nano-ZSM-5 is further modified by La_(2)O_(3) through acid treatment followed by immersion *** acid treatment causes nano-ZSM-5 to exhibit the increased pore size but decreased the acid sites,and subsequent La_(2)O_(3) loading reintroduces the weak acid *** a result,the HNO_(3)-La_(2)O_(3)-modified catalyst exhibits a slight increase in EB conversion and DEB yield in comparison with unmodified one,and meanwhile,it still maintains high m-DEB *** catalyst after acid treatment achieves higher catalytic stability besides maintaining the high alkylation activity of EB with *** present study on the spherical nano-HZSM-5 zeolite and its modification catalyst with excellent alkylation ability provides new insights into the production of mDEB.

关键词： Zeolite Modification Alkylation reaction m-diethylbenzene Catalyst Fixed-bed

Synthesis of NaY zeolite from a submolten depolymerized perlite:Alkalinity effect and crystallization kinetics

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Chinese Journal of chemical engineering 2024年第6期70卷 130-138页

作者： Yanli Qu Peng Dong Li Yang Yuanyuan Yue Haoliang Wang Jingcai Cheng Chao Yang CAS Key Laboratory of Green process and engineering State Key Laboratory of Petroleum Molecular&Process EngineeringInstitute of Process EngineeringChinese Academy of SciencesBeijing 100190China School of chemical engineering University of Chinese Academy of SciencesBeijing 100190China Qingyuan Innovation Laboratory Quanzhou 362801China National engineering Research Center of chemical Fertilizer Catalyst College of Chemical EngineeringFuzhou UniversityFuzhou 350108China

NaY zeolites are synthesized using submolten salt depolymerized natural perlite mineral as the main silica and alumina sources in a 0.94 L stirred *** of alkalinity ranging from 0.38 to 0.55(n(Na_(2)O)/n(SiO_(2)))on the relative crystallinity,textural properties and crystallization kinetics were *** results show that alkalinity exerts a nonmonotonic influence on the relative crystallinity and textural properties,which exhibit a maximum at the alkalinity of *** nucleation kinetics are studied by fitting the experimental data of relative crystallinity with the Gualtieri *** is shown that the nucleation rate constant increases with increasing alkalinity,while the duration period of nucleation decreases with increasing *** n(Na_(2)O)/n(SiO_(2))ratios ranging from 0.38 to 0.55,the as-synthesized NaY zeolites exhibit narrower crystal size distributions with the increase in *** growth rates determined from the variations of average crystal size with time are 51.09,157.50,46.17 and 24.75 nm·h^(-1),*** is found that the larger average crystal sizes at the alkalinity of 0.38 and 0.43 are attributed to the dominant role of crystal growth over ***,the combined action of prominent crystal growth and the longer duration periods of nucleation at the alkalinity of 0.38 and 0.43 results in broader crystal size *** findings demonstrate that control of the properties of NaY zeolite and the crystallization kinetics can be achieved by conducting the crystallization process in an appropriate range of alkalinity of the reaction mixture.

关键词： NaY zeolite Submolten salt depolymerized perlite Alkalinity Crystallization kinetics

CFD-PBM coupled modeling of the liquid-liquid dispersion characteristics and structure optimization for Kenics static mixer

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Chinese Journal of chemical engineering 2024年第6期70卷 173-188页

作者： Junhai Deng Shilin Lan Juchang Wu Shenghua Du Weidong Liu Luchang Han Yefeng Zhou National&Local United engineering Research Centre for chemical process Simulation and Intensification Chemical Process Simulation and Optimization Engineering Research Center of Ministry of EducationXiangtan UniversityXiangtan 411105China Hunan Haili chemical Industry Company Limited Changsha 410000China

Kenics static mixers(KSM)are extensively used in industrial mixing-reaction processes by virtue of high mixing efficiency,low power homogenization and easy continuous *** liquid droplet size and its distribution and thus revealing the dispersion characteristics are of great significance for structural optimization and process intensification in the *** this work,a computational fluid dynamics-population balance model(CFD-PBM)coupled method is employed to systematically investigate the effects of operating conditions and structural parameters of KSM on droplet size and its distribution,to further reveal the liquid-liquid dispersion *** indicate that higher Reynolds numbers or higher dispersed phase volume fractions increase energy dissipation,reducing Sauter mean diameter(SMD)of dispersed phase droplets and with a shift in droplet size distribution(DSD)towards smaller *** aspect ratios,greater blade twist and assembly angles amplify shear rate,leading to smaller droplet size and a narrower DSD in the smaller *** degree of impact exerted by the aspect ratio is notably ***,mixing elements with different spin enhance shear and stretching *** to the same spin,SMD becomes 3.7-5.8 times smaller in the smaller size range with a significantly narrower *** into account the pressure drop and efficiency in a comprehensive manner,optimized structural parameters for the mixing element encompass an aspect ratio of 1-1.5,a blade twist angle of 180°,an assembly angle of 90°,and interlaced assembly of adjacent elements with different *** work provides vital theoretical underpinning and future reference for enhancing KSM performance.

关键词： CFD Population balance Liquid-liquid dispersion Kenics static mixer

Insight into the role of ethylene glycol on thermodynamics and nucleation kinetics of dimethyl terephthalate in mixed solvent system

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Particuology 2024年第2期85卷 1-12页

作者： Yujin Zhang Chunyan Shi Jing Tang Li Liu Dongxia Yan Qing Zhou Xingmei Lu Songyan Jia College of chemical engineering Shenyang University of Chemical TechnologyShenyang110142China Bejing Key Laboratoryoflonic Liquids Clean process CAS Key LaboratoryofGreen Process and EngineeringState Key Laboratoryof Multiphase Complex SystemsInstitute of Process EngineeringChinese Academy of SciencesBeijing100190China School of Chemistry and chemical engineering Qingdao UniversityQingdao266071China Henan Institute of Advanced Technology Zhengzhou UniversityZhengzhou450001China School of chemical engineering University of Chinese Academy of SciencesBeijing100049China

Dissolution and nucleation are two essential processes for industrial *** paper in-vestigates the effect of ethylene glycol addition on the crystallization behavior of dimethyl terephthalate(DMT)in *** DMT solubility in mixed solvent system(methanol-ethylene glycol)was deter-mined by isothermal satiation approach,and the solubility was associated using seven *** model fitting results were consistent with the experimental *** on the results,the metastable zone width(MSZW)of DMT was detected by the polythermal approach;the modified Sangwal's theory was used to investigate the nucleation behavior,which can provide a new way of thought for better analysis of the crystallization *** results demonstrated that MSZW was associated with various elements,such as cooling rate,saturation temperature and mass fraction of ethylene *** addition of ethylene glycol slowed down the nucleation rate as shown by the broadening of *** derive the solid-liquid interface energy,the nucleation driving force,the critical nucleation size and the critical Gibbs free energy according to the classical nucleation *** is demonstrated that the nucleation driving force and the solid-liquid interface energy are dependent and jointly influence the MSZW.

关键词： Dissolution Nucleation Solubility Apparent thermodynamic parameters Metastable zone width Solid-liquid interface energy

Three-stage pyrolysis–steam reforming–water gas shift processing of household,commercial and industrial waste plastics for hydrogen production

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Waste Disposal and Sustainable Energy 2024年第1期6卷 25-37页

作者： Rayed Alshareef Robert Sait-Stewart Mohamad A.Nahil Paul T.Williams School of chemical and process engineering University of LeedsLeedsLS29JTUK

Five common single plastics and nine different household,commercial and industrial waste plastics were processed using a three-stage(i)pyrolysis,(ii)catalytic steam reforming and(iii)water gas shift reaction system to produce *** of plastics produces a range of different hydrocarbon species which are subsequently catalytically steam reformed to produce H_(2)and CO and then undergo water gas shift reaction to produce further H_(2).The process mimics the commercial process for hydrogen production from natural *** of the single polyalkene plastics(high-density polyethylene(HDPE),low-density polyethylene(LDPE),and polypropylene(PP))produced similar H_(2)yields between 115 mmol and 120 mmol per gram *** though PS produced an aromatic product slate from the pyrolysis stage,further stages of reforming and water gas shift reaction produced a gas yield and composition similar to that of the polyalkene plastics(115 mmol H_(2)per gram plastic).PET gave significantly lower H_(2)yield(41 mmol per gram plastic)due to the formation of mainly CO,CO_(2)and organic acids from the pyrolysis stage which were not conducive to further reforming and water gas shift reaction.A mixture of the single plastics typical of that found in municipal solid waste produced a H_(2)yield of 102 mmol per gram *** the gas yields and composition from the single plastics enabled an estimation of the yields from a simulated waste plastic mixture and a‘real-world’waste plastic mixture to be *** different household,commercial and industrial waste plastic mixtures produced H_(2)yields between 70 mmol and 107 mmol per gram *** H_(2)yield and gas composition from the single waste plastics gave an indication of the type of plastics in the mixed waste plastic samples.

关键词： Waste plastic Hydrogen Catalyst Pyrolysis reforming Water gas shift

Advanced 3D ordered electrodes for PEMFC applications: From structural features and fabrication methods to the controllable design of catalyst layers

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Green Energy & Environment 2024年第9期9卷 1336-1365页

作者： Kaili Wang Tingting Zhou Zhen Cao Zhimin Yuan Hongyan He Maohong Fan Zaiyong Jiang School of Chemistry & chemical engineering and Environmental engineering Weifang University Beijing Key Laboratory of Ionic Liquids Clean process State Key Laboratory of Multiphase Complex Systems CAS Key Laboratory of Green Process and Engineering Institute of Process Engineering Chinese Academy of Sciences College engineering and Physical Sciences and School of Energy Resources University of Wyoming

The catalyst layers(CLs) electrode is the key component of the membrane electrode assembly(MEA) in proton exchange membrane fuel cells(PEMFCs). Conventional electrodes for PEMFCs are composed of carbon-supported, ionomer, and Pt nanoparticles, all immersed together and sprayed with a micron-level thickness of CLs. They have a performance trade-off where increasing the Pt loading leads to higher performance of abundant triple-phase boundary areas but increases the electrode cost. Major challenges must be overcome before realizing its wide commercialization. Literature research revealed that it is impossible to achieve performance and durability targets with only high-performance catalysts, so the controllable design of CLs architecture in MEAs for PEMFCs must now be the top priority to meet industry goals. From this perspective, a 3D ordered electrode circumvents this issue with a support-free architecture and ultrathin thickness while reducing noble metal Pt loadings. Herein, we discuss the motivation in-depth and summarize the necessary CLs structural features for designing ultralow Pt loading electrodes. Critical issues that remain in progress for 3D ordered CLs must be studied and characterized. Furthermore, approaches for 3D ordered CLs architecture electrode development, involving material design, structure optimization, preparation technology, and characterization techniques, are summarized and are expected to be next-generation CLs for PEMFCs. Finally, the review concludes with perspectives on possible research directions of CL architecture to address the significant challenges in the future.

关键词： PEMFC 3D ordered electrode Structural features Preparation technology Ultralow Pt loading