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Theoretical study on the stability of nanobubbles and its verification in molecular dynamics simulation

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Particuology 2024年第4期87卷 99-105页

作者： Sheng Mi Chaofeng Hou Wei Ge School of chemical engineering and Technology Tianjin UniversityTianjin300072China State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijing.100190China School of chemical engineering University of Chinese Academy of SciencesBeijing100049China

The stability of vapor nanobubbles in bulk liquid was investigated theoretically and the critical bubble size was derived from macroscale thermodynamic equations,below which the system destabilizes with sharp drop in *** critical size was quantitatively verified in molecular dynamic simulation using the Lennard-Jones model of argon,where stronger attraction between the molecules at lower density is found to contribute most to the drop of system pressure and,as the Laplace pressure on the curved bubble interface fails to balance the pressure difference across the interface,the bubbles become *** theoretical model could be extended to other systems where reliable equations of state and interfacial tension are available.

关键词： Nanobubble Stability Phase diagram Critical size

Deposition of thin TiO_(2)films on fluorophlogopite particle surface by CVD in fluidized bed reactor to prepare silver pearlescent pigments

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Particuology 2024年第6期89卷 88-98页

作者： Ming Liu Guoqiang Shao Pengpeng Lv Jun Li Qingshan Zhu State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China School of chemical engineering University of Chinese Academy of SciencesBeijing 100049China

Two critical parameters:Glossiness and chromaticity space of pearlescent pigments were evaluated based on crystallinity and grain *** the roughness and the vertical distance evolution along the surface of deposited TiO_(2)film are affected by the *** optimal crystallinity of TiO_(2)was deposited at the temperature of 350℃.The TiCl4 concentration effectively changed the grain ***,the high flow rate of fluidizing gas and optimal gas–solid ratio(chemical vapor deposition method in a fluidized bed reactor.

关键词： Fluidized bed chemical vapor deposition TiO_(2)film deposition Pearlescent pigment Free powder restrain Crystal growth

Alternative technology for the recovery of butyl acetate with low concentration:high capacity adsorbent and high efficiency adsorption

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Green chemical engineering 2024年第2期5卷 236-244页

作者： Chi Ma Lihong Zhao Zhengxin Mao Hao Su Qingfen Liu CAS Key Laboratory of Green Process and engineering Institute of Process EngineeringChinese Academy of SciencesBeijing100190China School of chemical engineering University of Chinese Academy of SciencesBeijing100049China

Industrial pharmaceutical wastewater usually contains butyl acetate(BA)with a concentration of 1 wt%-7 wt%,and the traditional method for BA recovery is distillation with high energy *** method is developed to recover BA with low concentration for the high efficiency and low energy *** polar polyacrylate resins with macroporous structure of 233.1 nm and average particle size of about 526.5μm are successfully synthesized by suspension polymerization and used for the BA adsorption and *** maximum adsorption capacity reaches 171.1 mg g^(-1)with relative standard deviation(RSD)value of 0.2%,which is more than twice the results in the *** BA desorption rate is 97.0%at 100℃with RSD value of 0.4%,and the resins are beneficial to the reuse in the adsorption-desorption *** adsorption thermodynamics and kinetics are investigated,and the BA adsorption is a spontaneous and endothermic process with the increase of disorder *** process is mainly contributed by physical absorption and agree well with Freundlich model and pseudo-first-order adsorption kinetic *** adsorption method avoids boiling a large amount of wastewater and hopefully provides a novel alternative technology for the BA recovery.

关键词： Butyl acetate recovery Resin adsorption Desorption Thermodynamics Kinetics

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

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

Considering solid shear stress in MP-PIC simulation of a CFB riser

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Particuology 2024年第6期89卷 79-87页

作者： Tagir Kadyrov Fei Li Atta Ullah Nature-inspired engineering Center University of TyumenTyumen 625003Russia Laboratory of Theory and Optimization of chemical and Technological Processes University of TyumenTyumen625003Russia State Key Laboratory of Multi-phase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China Department of chemical engineering Pakistan Institute of Engineering&Applied SciencesIslamabad 45650Pakistan

To enable successful multi-phase particle-in-cell(MP-PIC)simulations of circulating fluidized beds(CFBs),both the interphase drag force and interparticle collisions need to be carefully *** collisions are usually represented by the solid stress consisting of the normal and shear components,in which the normal stress was found to have a leading role in the numerical stability of MP-PIC simulations,whereas the impact of the shear stress has seldom been *** this work,the effects of the solid shear stress are investigated by using two-dimensional simulations of the moderately dense laboratory-scale CFB riser with in-house MP-PIC code implemented on MFIX open-source *** including only normal solid stress and those considering both normal and shear solid stresses are *** results of solids flux,axial and radial solids profiles are compared with available experimental *** results show that the solid shear stress plays a minor role on the accuracy of simulation,and the increase of PPP(number particles per parcel)leads to a lower accuracy of simulation.

关键词： Simulation Fluidization Multiphase particle-in-cell(MP-PIC) Solid shear stress

Mass transfer in heap leaching of weathered crust elution deposited rare earth ore with Al_(2)(SO_(4))_(3) solution

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Journal of Rare Earths 2024年第6期42卷 1175-1181,I0007页

作者： Jingqun Yin Dedong Zeng Jun Tian Yaqing Weng institute of Applied Chemistry Jiangxi Academy of SciencesNanchang330096China School of Chemistry and chemical engineering Nanchang UniversityNanchang330031China

In order to increase efficiency and avoid NH^(4+)-N pollution in the leaching process of weathered crust elution-deposited rare earth ores,the mass transfer in heap leaching with Al_(2)(SO_(4))_(3) solution was simulated with column elution and experimentally *** results indicate that the leaching yield is also up to 99%for leaching with aluminum sulfate instead of ammonium *** optimal flow rate is 60 mL/h,the height equivalent to a theoretical plate(HETP)is 1.29 mm *** peak value position of RE^(3+)is 60 mL/h,Fe^(3+)is 100 mL/h,however,Al^(3+)is 150 mL/h,and the heap leaching process has kinetic separation effect.

关键词： Raree arths Mass transfer Process optimization Heapleaching Weathered crust elution-deposited rare earth ore

Gas–solid reactor optimization based on EMMS-DPM simulation and machine learning

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Particuology 2024年第6期89卷 131-143页

作者： Haolei Zhang Aiqi Zhu Ji Xu Wei Ge State Key Laboratory of Mesoscience and engineering Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China School of chemical engineering University of Chinese Academy of SciencesBeijing 100049China Innovation Academy for Green Manufacture Chinese Academy of SciencesBeijing 100190China

Design,scaling-up,and optimization of industrial reactors mainly depend on step-by-step experiments and engineering experience,which is usually time-consuming,high cost,and high *** numerical simulation can reproduce high resolution details of hydrodynamics,thermal transfer,and reaction process in reactors,it is still challenging for industrial reactors due to huge computational *** this study,by combining the numerical simulation and artificial intelligence(AI)technology of machine learning(ML),a method is proposed to efficiently predict and optimize the performance of industrial reactors.A gas–solid fluidization reactor for the methanol to olefins process is taken as an example.1500 cases under different conditions are simulated by the coarse-grain discrete particle method based on the Energy-Minimization Multi-Scale model,and thus,the reactor performance data set is *** develop an efficient reactor performance prediction model influenced by multiple factors,the ML method is established including the ensemble learning strategy and automatic hyperparameter optimization technique,which has better performance than the methods based on the artificial neural ***,the operating conditions for highest yield of ethylene and propylene or lowest pressure drop are searched with the particle swarm optimization algorithm due to its strength to solve non-linear optimization *** show that decreasing the methanol inflow rate and increasing the catalyst inventory can maximize the yield,while decreasing methanol the inflow rate and reducing the catalyst inventory can minimize the pressure *** two objectives are thus conflicting,and the practical operations need to be compromised under different circumstance.

关键词： Discrete particle method Artificial intelligence Machine learning Particle swarm optimization Industrial reactor optimization

Microneedle patch loaded with ferritin-nanocaged doxorubicin for locally targeted drug delivery and efficient skin cancer treatment

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Particuology 2024年第5期88卷 282-289页

作者： Feng Li Yuan Yang Hua Yue Shuang Wang Xiao Zhang Wei Wei State Key Laboratory of Biochemical engineering Institute of Process EngineeringChinese Academy of SciencesBeijing100190China Key Laboratory of Biopharmaceutical Preparation and Delivery Chinese Academy of SciencesBeijing100190China School of chemical engineering University of Chinese Academy of SciencesBeijing100049China

Ferritin has emerged as a promising nanocarrier for delivering therapeutic agents to ***,the limited drug loading and the off-target impacts after systemic administration remain challenges for cancer treatment with ferritin-based ***,we develop a microneedle patch loaded with ferritin-nanocaged doxorubicin(DoxFe@Fn/MN)for skin cancer ***,doxorubicin(Dox)is encapsulated in ferritin(Fn)using an iron core-assisted strategy,which results in a 3.4-fold increase in Dox loading compared to the direct loading ***,a polyvinyl alcohol-based microneedle(MN)patch is used for the transdermal delivery of DoxFe@Fn,enabling targeted tumour accumulation of DoxFe@Fn and preventing off-target *** released DoxFe@Fn can bind to CD71 highly expressed on skin cancer cells,facilitating its *** a result,the DoxFe@Fn/MN therapy presents a robust antitumour effect in a melanoma tumour model,showing its potential as a promising therapeutic modality for skin cancer treatment.

关键词： Ferritin Microneedle Skin cancer Drug delivery