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Implementation and validation of a bonded particle model to predict rheological properties of viscoelastic materials

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Particuology 2024年第6期89卷 198-210页

作者： Michael Mascara Arno Mayrhofer Stefan Radl Christoph Kloss institute of process and particle engineering Graz University of TechnologyInffeldgasse 13Graz8010Austria DCS Computing GmbH Industriezeile 35Linz4020Austria

This work focuses on implementing a particle-based method able to characterize viscoelastic materials whose rheological properties,such as storage modulus G′and loss modulus G″,are known.It is based on the bonded particle model,with the elastic constitutive relation here substituted with a viscoelastic one to capture time-scale effects.The Burgers model,vastly used in literature to model viscoelastic systems,is discretized and implemented.The test case used for calibration comprises of a cubic lattice,sheared with a periodic motion,to mimic the effect of a shear rheometer.After appropriate filtering of the stress response,the rheological properties are obtained,highlighting the effect of the lattice geometry,as well as the particle size,on the accuracy of the model.Moreover,the Burgers parameters are calibrated by analytically fitting the experimental dataset,showing the limitation of the Burgers model.The micro-contact parameters are obtained from the macro parameters through appropriate scaling.After completing a frequency sweep,the simulated G′and G″show a relatively large error,around 25%for G’for example.For this reason,a more robust model,namely the generalized Maxwell model,has been implemented.The calibration procedure is performed in the same fashion as for the Burgers model.Moreover,the tangential micro-contact parameters are scaled w.***.t.the normal ones.This scaling parameter,calledα,is calibrated by minimizing the root mean square error between simulation and experimental data,giving errors below 10%in both G′and G″for a large dataset.Additionally,a full ring plate-plate rheometer setup is simulated,and the simulation is compared with the given experimental dataset,again finding a good agreement.

关键词： DEM Rheology Numerical modeling Viscoelasticity

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Integrated high-performance and accurate shaping technology of low-cost powder metallurgy titanium alloys: A comprehensive review

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International Journal of Minerals,Metallurgy and Materials 2024年第3期31卷 413-426页

作者： Xuemeng Gan Shaofu Li Shunyuan Xiao Yafeng Yang State Key Laboratory of Mesoscience and engineering Institute of Process EngineeringChinese Academy of SciencesBeijing 100190China University of Chinese Academy of Sciences Beijing 100049China Key Laboratory of Science and technology on particle Materials Chinese Academy of SciencesBeijing 100190China

The practical engineering applications of powder metallurgy (PM) Ti alloys produced through cold compaction and pressure-less sintering are impeded by poor sintering densification, embrittlement caused by excessive O impurities, and severe sintering deforma-tion resulting from the use of heterogeneous powder mixtures. This review presents a summary of our previous work on addressing the above challenges. Initially, we proposed a novel strategy using reaction-induced liquid phases to enhance sintering densification. Near- complete density (relative density exceeding 99%) was achieved by applying the above strategy and newly developed sintering aids. By focusing on the O-induced embrittlement issue, we determined the onset dissolution temperature of oxide films in the Ti matrix. On the basis of this finding, we established a design criterion for effective O scavengers that require reaction with oxide films before their dissol-ution. Consequently, a ductile PM Ti alloy was successfully obtained by introducing 0.3wt% NdB6 as the O scavenger. Lastly, a powder- coating strategy was adopted to address the sintering deformation issue. The ultrafine size and shell-like distribution characteristics of coating particles ensured rapid dissolution and homogeneity in the Ti matrix, thereby facilitating linear shrinkage during sintering. As a result, geometrically complex Ti alloy parts with high dimensional accuracy were fabricated by using the coated powder. Our fundament-al findings and related technical achievements enabled the development of an integrated production technology for the high-performance and accurate shaping of low-cost PM Ti alloys. Additionally, the primary engineering applications and progress in the industrialization practice of our developed technology are introduced in this review.

关键词： powder metallurgy titanium sintering densification oxygen scavenging accurate shaping

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Multi-level coarse-grained discrete element method modeling of cylinder particle flow in a rotating drum

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Particuology 2024年第5期88卷 218-238页

作者： Lei Xu Xiukai Wu Shuai Wang Shiyi Bao institute of process Equipment and Control engineering Zhejiang University of TechnologyHangzhou 310023China engineering Research Center of process Equipment and Remanufacturing Ministry of EducationZhejiang University of TechnologyHangzhou 310023China College of Mechanical engineering Zhejiang University of TechnologyHangzhou 310023China State Key Laboratory of Clean Energy Utilization Zhejiang UniversityHangzhou 310027China

The coarse-grained discrete element method(DEM)is probably a feasible option for simulating an actual drum-type biomass boiler,which contains over 10 million cylinder particles.A multi-level study was conducted based on particle and coarse-grained level data to evaluate the adequacy of the coarse-grained approach in terms of geometrical characteristics,kinematic features,and dynamic properties.Two scaling laws for contact parameters were used and compared during the simulations.The results show that the coarse-grained approach can accurately predict the positions of the free surface and active-passive interface,the mixing index,and the orientation properties.Deviations in the velocity fields may occur due to the worse flowability of coarse-grained particles near the free surface.The efficiency is significantly improved by the coarse-grained model compared with the corresponding original case(the same DEM code without a coarse-grained model was used for the original simulations).

关键词： Coarse-grained method Discrete element method(DEM) Cylinder particle Rotating drum Granular flow

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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 consumption.Adsorption method is developed to recover BA with low concentration for the high efficiency and low energy consumption.Medium 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 desorption.The 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 literature.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 cycle.The adsorption thermodynamics and kinetics are investigated,and the BA adsorption is a spontaneous and endothermic process with the increase of disorder degree.This process is mainly contributed by physical absorption and agree well with Freundlich model and pseudo-first-order adsorption kinetic model.The 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

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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 systems.First,the energy paths are proposed from thermodynamic viewpoints.Energy consumption means total power input to the specific system,and it can be decomposed into energy retention and energy dissipation.Energy retention is the variation of accumulated mechanical energy in the system,and energy dissipation is the energy converted to heat by irreversible processes.Then 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 wall.In order to clarify the energy budget,it is important to identify which system is studied:the particle-fluid system or the particle sub-system.For 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 structures.For the hot flow,different heat transfer mechanisms are analyzed and the solver is modified to reproduce the experimental results.The impact of the heat transfer mechanisms and heat production on energy consumption is also investigated.The 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

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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 emulsions.However,extensive research on the internal delivery mechanisms of these emulsions,especially the complex intercellular interactions of deformable Pickering emulsions,has been surprisingly sparse.This gap in knowledge holds significant potential for enhancing vaccine efficacy.This 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 tissue.The transport of Pickering emulsions in skeletal muscle tissue is specifically investigated as a case study.Various factors impacting the transport process are explored,including local cellular tissue environmental factors and the properties of the Pickering emulsion itself.The simulation results primarily demonstrate that an increase in radial repulsive interaction between emulsion particles can decrease the transport efficiency.Additionally,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 channel.This study sheds light on the nuanced interplay between engineered and biological systems influencing the transport dynamics of Pickering emulsions.Such insights hold valuable potential for optimizing transport processes in practical biomedical applications such as drug delivery.Importantly,the desired transport efficiency varies depending on the specific application.For 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

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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 100190ChinaFormerly State Key Laboratory of Multiphase Complex SystemsInstitute 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 risk.Although 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 cost.In 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 constructed.To 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 network.Furthermore,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 problems.Results 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 drop.The 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

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Microscale spherical TiO_(2)powder prepared by hydrolysis of TiCl_(4)solution:Synthesis and kinetics

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Particuology 2024年第1期84卷 60-71页

作者： Peiyi Yan Ying Zhang Shili Zheng School of Rare Earths University of Science and Technology of ChinaHefei230026China Ganjiang Innovation Academy Chinese Academy of SciencesGanzhou341119China Key Laboratory of Green process and engineering National Engineering Research Center of Green Recycling for Strategic Metal ResourcesInstitute of Process EngineeringChinese Academy of SciencesBeijing100190China State Key Laboratory of Vanadium and Titanium Resources Comprehensive Utilization Panzhihua617000China

Hydrolysis of TiCl_(4)solution is capable of preparing microscale TiO_(2)particles.This research studied the synthesis of microscale spherical TiO_(2)powders and the hydrolysis kinetics.The effects of the flow field generated by different agitators and baffles in the crystallizer,the initial free acid concentration,the initial equivalent TiO_(2)concentration,and the temperature on the hydrolysis progress and powder morphology were systematically studied.The results show that the flow field in a crystallizer can significantly affect the morphology and particle size of the powders,and the axial flow can improve the sphericity of the powders.The increased free HCl and equivalent TiO_(2)concentrations in the pregnant solution inhibit the forward hydrolysis reaction,prolong the time to reach equilibrium,and reduce the yield.An appropriate temperature matching the compositions of the pregnant solution is crucial for the powder morphology and size.Powders with sizes ranging from around 5 um-40μm can be tuned under controlled flow field,solution compositions,and temperature conditions.In addition,the Cheng and Wunderlich modified Avrami equation was used for the crystallization kinetic modeling.The effects of the free HCl concentration,equivalent TiO_(2)concentration,and hydrolysis temperature are reflected in the reaction rate constant and active nuclei reduction index.Increasing the free HCl and equivalent TiO_(2)concentrations will reduce the reaction rate constant and accelerate the deactivation of the active nuclei,thus increasing the final powder size,while increasing the temperature will lead to the opposite results.

关键词： TiCl_(4) Hydrolysis Microscale TiO_(2) Spherical Kinetics

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Prediction of corrosion rate for friction stir processed WE43 alloy by combining PSO-based virtual sample generation and machine learning

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Journal of Magnesium and Alloys 2024年第4期12卷 1518-1528页

作者： Annayath Maqbool Abdul Khalad Noor Zaman Khan Department of Mechanical engineering National Institute of Technology SrinagarJ&K 190006India Department of Mechanical engineering Indian Institute of TechnologyHyderabadSangareddyTelangana 502284India School of engineering Deakin UniversityVictoria 3216Australia

The corrosion rate is a crucial factor that impacts the longevity of materials in different applications.After undergoing friction stir processing(FSP),the refined grain structure leads to a notable decrease in corrosion rate.However,a better understanding of the correlation between the FSP process parameters and the corrosion rate is still lacking.The current study used machine learning to establish the relationship between the corrosion rate and FSP process parameters(rotational speed,traverse speed,and shoulder diameter)for WE43 alloy.The Taguchi L27 design of experiments was used for the experimental analysis.In addition,synthetic data was generated using particle swarm optimization for virtual sample generation(VSG).The application of VSG has led to an increase in the prediction accuracy of machine learning models.A sensitivity analysis was performed using Shapley Additive Explanations to determine the key factors affecting the corrosion rate.The shoulder diameter had a significant impact in comparison to the traverse speed.A graphical user interface(GUI)has been created to predict the corrosion rate using the identified factors.This study focuses on the WE43 alloy,but its findings can also be used to predict the corrosion rate of other magnesium alloys.

关键词： Corrosion rate Friction stir processing Virtual sample generation particle swarm optimization Machine learning Graphical user interface

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Numerical simulation of square shaped particle sedimentation

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Particuology 2024年第1期84卷 107-116页

作者： Govind Sharma Bahni Ray Department of Mechanical engineering Indian Institute of Technology DelhiHauz KhasNew Delhi110016India

Direct numerical simulations of square particle sedimentation in a viscous incompressible fluid are presented to examine the effects of sharp edges for various particle-to-fluid density ratios and different initial inclination angles.The settling process exhibits four different motion regimes;non-oscillatory,non-uniform centered oscillatory,uniform off-centered oscillatory,and non-uniform off-centered(irregular)oscillatory.At moderate density ratios,we observe that the rotational motion of settling square particle varies with the initial inclination angle.We employ Dynamic Time Warping and Fast Fourier Transform to analyze translational and angular velocities.Oscillating systems are described using phase-space plots,and a chaotic phenomenon is observed at a higher density ratio.

关键词： Sedimentation Distributed Lagrangian multiplier Phase synchronization Oscillations

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