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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

3D coarse-grained DPM simulation of the MIP reaction-regeneration loop

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Particuology 2024年第6期89卷 57-66页

作者： Yanhao Ye Shuai Zhang Ji Xu wei ge State Key Laboratory of Mesoscience and Engineering(formerly State Key Laboratory of Multiphase Complex Systems) Institute of Process EngineeringChinese Academy of SciencesBeijing100190China School of Chemical Engineering University of Chinese Academy of SciencesBeijing100049China

The reactor-regenerator loop is the core facility of the maximizing iso-paraffin(MIP)*** the discrete particle method(DPM)simulation can provide detailed information at the particle scale,it has been unable to simulate such a complex loop system due to limitations of coarse-grained(CG)models,computing software,and *** this study,a newly proposed soft-shell CG-DPM model with a CG ratio of up to 800 is used to simulate a 3.5 Mt/a industrial-scale MIP reactor-regenerator *** solid fraction distribution obtained is found to agree well with in-situ *** properties including the distribution of solid fraction,gas and solid velocity,standard derivation of solid fraction with time,temporal distribution of the flow field,and particle residence time distribution are measured in the simulation,which are meaningful to better design and operate such systems in the future.

关键词： Discrete particle method Coarse-grain Maximizing iso-paraffins Full-loop Reaction-regeneration system

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

Pickering emulsion transport in skeletal muscle tissue:A dissipative particle dynamics simulation approach

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Chinese Journal of Chemical Engineering 2024年第4期68卷 65-75页

作者： Xuwei Liu wei Chen Yufei Xia Guanghui Ma Reiji Noda wei ge State Key Laboratory of Mesoscience and Engineering Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China Division of Environmental Engineering Science Graduate School of Science and TechnologyGunma University1-5-1 Tenjin-choKiryuGunma 376-8515Japan State Key Laboratory of Biochemical Engineering 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

Lymph node targeting is a commonly used strategy for particulate vaccines,particularly for Pickering ***,extensive research on the internal delivery mechanisms of these emulsions,especially the complex intercellular interactions of deformable Pickering emulsions,has been surprisingly *** gap in knowledge holds significant potential for enhancing vaccine *** study aims to address this by summarizing the process of lymph-node-targeting transport and introducing a dissipative particle dynamics simulation method to evaluate the dynamic processes within cell *** transport of Pickering emulsions in skeletal muscle tissue is specifically investigated as a case *** factors impacting the transport process are explored,including local cellular tissue environmental factors and the properties of the Pickering emulsion *** simulation results primarily demonstrate that an increase in radial repulsive interaction between emulsion particles can decrease the transport ***,larger intercellular gaps also diminish the transport efficiency of emulsion droplet particles due to the increased motion complexity within the intricate transport space compared to a single *** study sheds light on the nuanced interplay between engineered and biological systems influencing the transport dynamics of Pickering *** insights hold valuable potential for optimizing transport processes in practical biomedical applications such as drug ***,the desired transport efficiency varies depending on the specific *** instance,while a more rapid transport might be crucial for lymph-node-targeted drug delivery,certain applications requiring a slower release of active components could benefit from the reduced transport efficiency observed with increased particle repulsion or larger intercellular gaps.

关键词： Pickering emulsion Skeletal muscular cells Transport phenomena Dissipative particle dynamics Drug delivery

Design of an automated robotic microinjection system for batch injection of zebrafish embryos and larvae

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Microsystems & Nanoengineering 2024年第1期10卷 89-103页

作者： Zhongyi Guo Nana Ai wei ge Qingsong Xu Department of Electromechanical Engineering Faculty of Science and TechnologyUniversity of MacaoMacaoChina Department of Biomedical Sciences and Centre of Reproduction Development and Aging(CRDA)Faculty of Health SciencesUniversity of MacaoMacaoChina

This paper presents the design of a vision-based automated robotic microinjection system for batch injection of both zebrafish embryos and larvae.A novel visual recognition algorithm based on an automatic threshold and excessive dilatation is introduced to accurately identify the center of zebrafish embryos and larval yolks.A corresponding software system is developed using the producer-consumer model as the framework structure,and a friendly user interface is designed to allow operators to choose from a range of desired functions according to their different *** addition,a novel microstructural agarose device is designed and fabricated to simultaneously immobilize mixed batches of embryos and ***,a prototype microinjection system is fabricated by integrating hardware devices with visual *** experimental study is conducted to verify the performance of the robotic microinjection *** results show that the reported system can accurately identify zebrafish embryos and larvae and efficiently complete batch microinjection tasks of the mixtures with an injection success rate of 92.05%in 13.88 s per *** with manual and existing microinjection systems,the proposed system demonstrates the merits of versatility,excellent efficiency,high success rate,high survival rate,and sufficient stability.

关键词： zebra automated hardware

Energy budget of cold and hot gas-solid fluidized beds through CFD-DEM simulations

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Particuology 2024年第6期89卷 153-171页

作者： Lei Bi Yunpeng Jiao Chunjiang Liu Jianhua Chen wei ge School of Chemical Engineering and Technology Tianjin UniversityTianjin 300072China State Key Laboratory of Multiphase Complex Systems Institute of Process EngineeringChinese Academy of SciencesBeijing100190China School of Chemical Engineering University of Chinese Academy of SciencesBeijing 100049China

Direct energy budget is carried out for both cold and hot flow in gas–solid fluidization ***,the energy paths are proposed from thermodynamic *** consumption means total power input to the specific system,and it can be decomposed into energy retention and energy *** retention is the variation of accumulated mechanical energy in the system,and energy dissipation is the energy converted to heat by irreversible *** based on the Computational Fluid Dynamics-Discrete Element Method(CFD-DEM)framework,different energy terms are quantified from the specific flow elements of fluid cells and particles as well as their interactions with the *** order to clarify the energy budget,it is important to identify which system is studied:the particle-fluid system or the particle *** the cold flow,the total energy consumption of the particle sub-system can well indicate the onset of bubbling and turbulent,while the variation of local energy consumption terms can reflect the evolution of heterogeneous *** the hot flow,different heat transfer mechanisms are analyzed and the solver is modified to reproduce the experimental *** impact of the heat transfer mechanisms and heat production on energy consumption is also *** proposed budget method has proven to be energy-conservative and easy to conduct,and it is hopeful to be applied to other multiphase flow systems.

关键词： Energy budget Gas-solid fluidization CFD-DEM Regime transition Heat transfer mechanism

Photoinduced Dehalocyclization to Access Oxindoles Using Formate as a Reductant

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Chinese Journal of Chemistry 2024年第11期42卷 1203-1208页

作者： wei ge Jia-Xin Wang Ming-Chen Fu Yao Fu Hefei National Research Center for Physical Sciences at the Microscale iChEMCAS Key Laboratory of Urban Pollutant ConversionAnhui Province Key Laboratory of Biomass Clean EnergyUniversity of Science and Technology of ChinaHefeiAnhui230026 China Anhui Province Key Laboratory of Value-Added Catalytic Conversion and Reaction Engineering Hefei University of TechnologyHefeiAnhui230009 China

Herein,we report an efficient and practical protocol for the photoinduced dehalocyclization of ortho-halophenylacrylamides with formate by the engagement of a CO_(2) radical anion to access substituted *** method proceeds smoothly under mild conditions and exhibits a wide range of substrate as well as remarkable functional group compatibility.

关键词： Formate CO_(2)Radical ions Oxindole Photocatalysts Cyclization Organohalides

Comparative analysis of the short and medium-term efficacy of the Da Vinci robot versus laparoscopic total mesangectomy for rectal cancer

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World Journal of Gastrointestinal Surgery 2024年第6期16卷 1681-1690页

作者： wei-ge Gao Wen Shi Xu-Chen Gong Zhi-Wen Li Yiminjiang Tuoheti Department of Anorectal Surgery People’s Hospital of Xinjiang Uygur Autonomous RegionUrumqi 830001Xinjiang Uygur Autonomous RegionChina Department of Anus and Intestine Surgery Cancer Hospital of Chinese Academy of Medical SciencesBeijing 100084China

BACKGROUND The Da Vinci robot-assisted surgery technique has been widely used in laparo-scopic mesangectomy for rectal ***,the short-term efficacy of these procedures compared to traditional laparoscopic surgery remains *** purpose of this study was to compare and analyze the short-and medium-term efficacy of Da Vinci robot and laparoscopic surgery in total mesangectomy(TME)for rectal cancer,so as to provide guidance and reference for clinical *** To investigate the safety and long-term efficacy of robotic and laparoscopic total mesorectal resection for the treatment of rectal *** The clinicopathologic data of 240 patients who underwent TME for rectal cancer in the Anorectal Department of People’s Hospital of Xinjiang Uygur Autonomous Region from August 2018 to March 2023 were retrospectively *** them,112 patients underwent laparoscopic TME(L-TME)group,and 128 patients underwent robotic TME(R-TME)*** intraoperative,postoperative,and follow-up conditions of the two groups were *** The conversion rate of the L-TME group was greater than that of the R-TME group(5.4%vs 0.8%,χ^(2)=4.417,P=0.036).The complication rate of the L-TME group was greater than that of the R-TME group(32.1%vs 17.2%,χ^(2)=7.290,P=0.007).The percentage of positive annular margins in the L-TME group was greater than that in the R-TME group(7.1%vs 1.6%,χ^(2)=4.658,P=0.031).The 3-year disease-free survival(DFS)rate and overall survival(OS)rate of the L-TME group were lower than those of the R-TME group(74.1%vs 85.2%,χ^(2)=4.962,P=0.026;81.3%vs 91.4%,χ^(2)=5.494,P=0.019);in patients with American Joint Committee on Cancer stage Ⅲ DFS rate and OS rate in the L-TME group were significantly lower than those in the R-TME group(52.5%vs 76.1%,χ^(2)=5.799,P=0.016;65.0%vs 84.8%,χ^(2)=4.787,P=0.029).CONCLUSION Compared with the L-TME group,the R-TME group had a better tumor prognosis and was more favorable for patients with rectal cancer

关键词： Rectal tumor Robots Laparoscopy Total mesangectomy Survival prognosis Retrospective analysis

Structural transformation from Waugh-type to Keggin-type polyoxomolybdate-based crystalline material for photo/electrocatalysis

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Rare Metals 2024年第5期43卷 2241-2250页

作者： Pei-Sen Wang Zi-Tong Wang Ya-Ya Tan Peng Chen Xue-Cheng Zhang Lu-Nan Zhang Yong-ge wei Lu-Bin Ni School of Chemistry and Chemical Engineering Yangzhou UniversityYangzhou 225002China Key Lab of Organic Optoelectronics and Molecular Engineering of Ministry of Education Department of ChemistryTsinghua UniversityBeijing 100084China State Key Laboratory of Natural and Biomimetic Drugs Peking UniversityBeijing100191China

An inorganicDorganic hybrid crystalline material(SiMo_(12)O_(40))[Cu(2,2'-bipy)_(2)]_(2)·2H_(2)O(Complex 1,2,2'-bipy=2,2'-bipyridine)was synthesized for the first time by using 2,2'-bipy and transition metal copper to convert Waugh-type polyoxometalate[MnMo_(9)O_(3)_(2)]_(6-)into a Keggin polyoxometalate structure[SiMo_(12)O_(40)]^(4-)under hydrothermal conditions in glass *** crystal tests and a series of characterizations were carried out on Complex *** structure of Complex 1 is composed of[SiMo_(12)O_(40)]^(4-)and[Cu^(Ⅱ)(2,2'-bipy)_(2)]^(2+).The five-coordinated Cu is connected to two 2,2'-bipy through CuDN bonds,forming an approximately square ***,Complex 1 exhibited good photocatalytic performance for methylene blue degradation and electrocatalytic nitrite reduction properties simultaneously.

关键词： Polyoxometalates Inorganic-organic hybrid materials Photocatalytic Electrocatalytic