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An MPI parallel DEM-IMB-LBM framework for simulating fluid-solid interaction problems

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Journal of Rock Mechanics and Geotechnical Engineering 2024年第6期16卷 2219-2231页

作者： Ming Xia Liuhong Deng Fengqiang Gong Tongming Qu Y.T.Feng Jin Yu hunan Key Laboratory of Geomechanics and Engineering Safety Xiangtan UniversityXiangtan411105China School of Civil Engineering Southeast UniversityNanjing211189China Department of Civil and Environmental Engineering Hong Kong University of Science and TechnologyHong KongChina Zienkiewicz Centre for Computational Engineering Swansea UniversitySwanseaSA18ENUK Fujian Research Center for Tunneling and Urban Underground Space Engineering Huaqiao UniversityXiamen361021China

The high-resolution DEM-IMB-LBM model can accurately describe pore-scale fluid-solid interactions,but its potential for use in geotechnical engineering analysis has not been fully unleashed due to its prohibitive computational *** overcome this limitation,a message passing interface(MPI)parallel DEM-IMB-LBM framework is proposed aimed at enhancing computation *** framework utilises a static domain decomposition scheme,with the entire computation domain being decomposed into multiple subdomains according to predefined processors.A detailed parallel strategy is employed for both contact detection and hydrodynamic force *** particular,a particle ID re-numbering scheme is proposed to handle particle transitions across sub-domain *** benchmarks are conducted to validate the accuracy and overall performance of the proposed ***,the framework is applied to simulate scenarios involving multi-particle sedimentation and submarine *** numerical examples effectively demonstrate the robustness and applicability of the MPI parallel DEM-IMB-LBM framework.

关键词： Discrete element method(DEM) Lattice Boltzmann method(LBM) Immersed moving boundary(IMB) Multi-cores parallelization Message passing interface(MPI) CPU Submarine landslides

Phosphorous-doped carbon nanotube/reduced graphene oxide aerogel cathode enabled by pseudocapacitance for high energy and power zinc-ion hybrid capacitors

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Chinese Chemical Letters 2024年第2期35卷 570-576页

作者： Junjun Yao Fuzhi Li Ruyi Zhou Chenchen Guo Xinru Liu Yirong Zhu hunan Key Laboratory of Green Metallurgy and New Energy Materials College of Materials and Advanced ManufacturingHunan University of TechnologyZhuzhou 412007China College of packaging and Material Engineering Hunan University of TechnologyZhuzhou 412007China

The design and development of energy storage device with high energy/power density has become a research ***-ion hybrid capacitors(ZHCs)are considered as one of the most promising ***,the application of ZHCs is hindered by their low energy density at high power density due to the unsatisfactory cathode *** this study,a novel 3D phosphorus-doped carbon nanotube/reduced graphene oxide(P-CNT/rGO)aerogel cathode is synthesized through a synergistic modification strategy of CNT insertion and P doping modification combined with 3D porous *** as-obtained P-CNT/rGO aerogel cathode manifests significantly increased surface aera,expanded interlayer spacing,and enhanced pseudocapacitance behavior,thus leading to significantly enhanced specific capacitance and superb ions transport *** as-assembled ZHC based on P-CNT/rGO cathode delivers a superior energy density of 42.2 Wh/kg at an extreme-high power density of 80 kW/kg and excellent cycle ***-depth kinetic analyses are undertaken to prove the enhanced pseudocapacitance behavior and exceptional power output capability of ***,the reaction mechanism of physical and chemical adsorption/desorption of electrolyte ions on the P-CNT/rGO cathode is revealed by systematic ex-situ *** work can provide a valuable reference for developing advanced graphene-based cathode for high energy/power density ZHCs.

关键词： Graphene aerogel Phosphorus doping Pseudocapacitance Zinc-ion hybrid capacitors Energy storage mechanism

Deformable Catalytic Material Derived from Mechanical Flexibility for Hydrogen Evolution Reaction

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Nano-Micro Letters 2024年第2期16卷 287-311页

作者： Fengshun Wang Lingbin Xie Ning Sun Ting Zhi Mengyang Zhang Yang Liu Zhongzhong Luo Lanhua Yi Qiang Zhao Longlu Wang College of Electronic and Optical Engineering&College of Flexible Electronics(Future Technology) Nanjing University of Posts&Telecommunications(NJUPT)9 WenyuanNanjing 210023People’s Republic of China Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education School of ChemistryXiangtan UniversityXiangtan 411105People’s Republic of China State Key Laboratory of Organic Electronics and Information Displays&Jiangsu Key Laboratory for Biosensors Institute of Advanced Materials(IAM)&Institute of Flexible Electronics(Future Technology)Nanjing University of Posts&Telecommunications9 WenyuanNanjing 210023People’s Republic of China

Deformable catalytic material with excellent flexible structure is a new type of catalyst that has been applied in various chemical reactions,especially electrocatalytic hydrogen evolution reaction(HER).In recent years,deformable catalysts for HER have made great progress and would become a research *** catalytic activities of deformable catalysts could be adjustable by the strain engineering and surface *** surface curvature of flexible catalytic materials is closely related to the electrocatalytic HER ***,firstly,we systematically summarized self-adaptive catalytic performance of deformable catalysts and various micro–nanostructures evolution in catalytic HER ***,a series of strategies to design highly active catalysts based on the mechanical flexibility of lowdimensional nanomaterials were *** but not least,we presented the challenges and prospects of the study of flexible and deformable micro–nanostructures of electrocatalysts,which would further deepen the understanding of catalytic mechanisms of deformable HER catalyst.

关键词： Deformable catalytic material Micro-nanostructures evolution Mechanical flexibility Hydrogen evolution reaction

Gas sensor array based on carbon-based thin-film transistor for selective detection of indoor harmful gases

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Rare Metals 2024年第9期43卷 4401-4411页

作者： Can Liu Yu Sun Jia-Yi Guo Xiu-Lei Li Lu Tao Jin-Yong Hu Jue-Xian Cao Ping-Hua Tang Yong Zhang School of Electrical and Information Engineering Hunan Institute of Engineering Physics and Optoelectronics&hunan Institute of Advanced Sensing and Information Technology Xiangtan University

The identification of indoor harmful gases is imperative due to their significant threats to human health and *** achieve accurate identification,an effective strategy of constructing a sensor array combined with the pattern recognition algorithm is ***-based thin-film transistors are selected as the sensor array unit,with semiconductor carbon nanotubes （CNTs） within the TFT channels modified with different metals （Au,Cu and Ti） for selective responses to NH3,H2S and HCHO,*** accurate gas species identification,an identification mode that combines linear discriminant analysis algorithms and logistic regression classifier is *** test results demonstrate that by preprocessing the sensor array’s sensing data with the LDA algorithm and subsequently employing the LR classifier for identification,a 100% recognition rate can be achieved for three target gases （NH3,H2S and HCHO）.This work provides significant guidance for future applications of chip-level gas sensors in the realms of the Internet of Things and Artificial Intelligence.

关键词： Carbon-based thin-film transistors Gas sensor arrays Linear discriminant analysis Multi-gas detection Semiconductor carbon nanotubes

Integrating machine learning and CALPHAD method for exploring low-modulus near-β-Ti alloys

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Rare Metals 2024年第1期43卷 309-323页

作者： Hao Zou Yue-Yan Tian Li-Gang Zhang Ren-Hao Xue Zi-Xuan Deng Ming-Ming Lu Jian-Xin Wang Li-Bin Liu School of Computer science and Engineering Central South UniversityChangsha 410083China School of Materials science and Engineering Central South UniversityChangsha 410083China State Key Laboratory of Powder Metallurgy Central South UniversityChangsha 410083China

Traditional theoretical and empirical calculation methods can guide the design of β-and metastable β-alloys for bio-titanium. However, it is still difficult to obtain novel near-β-Ti alloys with low modulus. This study developed a method that combines machine learning with calculation of phase diagrams(CALPHAD) to facilitate the design of near-β-Ti alloys. An elastic modulus database of Ti–Nb–Zr–Mo–Ta–Sn system was constructed first, and then three features(the electron to atom ratio, mean absolute deviation of atom mass, and mean electronegativity) were selected as the key factors of modulus by performing a three-step feature selection. With these features, a highly accurate model was built for predicting the modulus of near-β-Ti alloys. To further ensure the accuracy of modulus prediction, machine learning with the elastic constants calculated was leveraged by CALPHAD database. The root mean square error of the well-trained model can be as low as 6.75 GPa. Guided by the prediction of machine learning and CALPHAD, three novel near-β-Ti alloys with elastic modulus below 50 GPa were successfully designed in this study. The best candidate alloy(Ti–26Nb–4Zr–4Sn–1Mo–Ta) exhibits an ultra-low modulus(36.6 GPa) after cold rolling with a thickness reduction of 20%. Our method can greatly save time and resources in the development of novel Ti alloys, and experimental verifications have demonstrated the reliability of this method.

关键词： Near-β-Ti alloy Machine learning Calculation of phase diagram Low-modulus alloy Feature selection

Preparation of Fe-As alloys by mechanical alloying and vacuum hot-pressed sintering:microstructure evolution,mechanical properties,and mechanisms

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Rare Metals 2024年第8期43卷 3876-3892页

作者： Fei Chai Fei-Ping Zhao Zhan Hu Shi-Yi Wen Ben-Hammouda Samia Ze-Lin Fu Xin-Ting Lai Yan-Jie Liang Xiao-Bo Min Li-Yuan Chai School of Metallurgy and Environment Central South UniversityChangsha 410083China Chinese National Engineering Research Center for Control&Treatment of Heavy Metal Pollution Institute of Environmental EngineeringCentral South UniversityChangsha 410083HunanChin State Key Laboratory of Powder Metallurgy Central South UniversityChangsha 410083China Department of Building Civiland Environmental EngineeringConcordia UniversityMontreal H3G 1M8Canada

Arsenic materials have attracted great attention due to their unique ***,research concerning iron-arsenic(Fe-As) alloys is very scarce due to the volatility of As at low temperature and the high melting point of ***,a new Fe-As alloy was obtained by mechanical alloying(MA) followed by vacuum hot-pressed sintering(VHPS).Moreover,a systematic study was carried out on the microstructural evolution,phase composition,leaching toxicity of As,and physical and mechanical properties of Fe-As alloys with varying weight fractions of As(20%,25%,30%,35%,45%,55%,65%,and 75%).The results showed that pre-alloyed metallic powders(PAMPs) have a fine grain size and specific supersaturated solid solution after MA,which could effectively improve the mechanical properties of Fe-As alloys by VHPS.A high density(> 7.350 g·cm^(-3)),low toxicity,and excellent mechanical properties could be obtained for FeAs alloys sintered via VHPS by adding an appropriate amount of As,which is more valuable than commercial Fe-As *** Fe-25% As alloy with low toxicity and a relatively high density(7.635 g·cm^(-3)) provides an ultra-high compressive strength(1989.19 MPa),while the Fe-65% As alloy owns the maximum Vickers hardness(HVo.5 899.41).After leaching by the toxicity characteristic leaching procedure(TCLP),these alloys could still maintain good mechanical performance,and the strengthening mechanisms of Fe-As alloys before and after leaching were *** in the grain size,micro structure,and phase distribution induced significant differences in the compressive strength and hardness.

关键词： Mechanical alloying Vacuum hot-pressed sintering High-pressure Arsenic-iron alloys Mechanical properties

Trunk‑Inspired SWCNT‑Based Wrinkled Films for Highly‑Stretchable Electromagnetic Interference Shielding and Wearable Thermotherapy

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Nano-Micro Letters 2024年第11期16卷 429-444页

作者： Xiaofeng Gong Tianjiao Hu You Zhang Yanan Zeng Ye Zhang Zhenhua Jiang Yinlong Tan Yanhong Zou Jing Wang Jiayu Dai Zengyong Chu College of science National University of Defense TechnologyChangsha 410073People’s Republic of China Beijing Interdisciplinary Research Center National University of Defense TechnologyChangsha 410073People’s Republic of China School of Physics and Electronics Hunan UniversityChangsha 410082People’s Republic of China

Nowadays,the increasing electromagnetic waves generated by wearable devices are becoming an emerging issue for human health,so stretchable electromagnetic interference(EMI)shielding materials are highly *** trunks are capable of grabbing fragile vegetation and tearing trees thanks not only to their muscles but also to their folded *** by the wrinkled skin of the elephant trunks,herein,we propose a winkled conductive film based on single-walled carbon nanotubes(SWCNTs)for multifunctional EMI *** conductive film has a sandwich structure,which was prepared by coating SWCNTs on both sides of the stretched elastic latex cylindrical *** shrinking-induced winkled conductive network could withstand up to 200%tensile ***,when the stretching direction is parallel to the polarization direction of the electric field,the total EMI shielding effectiveness could surprisingly increase from 38.4 to 52.7 dB at 200%tensile *** is mainly contributed by the increased connection of the *** addition,the film also has good Joule heating performance at several voltages,capable of releasing pains in injured *** unique property makes it possible for strain-adjustable multifunctional EMI shielding and wearable thermotherapy applications.

关键词： Electromagnetic interference shielding Single-walled carbon nanotubes Wrinkles Stretchable Thermotherapy

Engineering classification recycling of spent lithium-ion batteries through pretreatment:a comprehensive review from laboratory to scale-up application

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Rare Metals 2024年第3期43卷 915-941页

作者： Shu-Xuan Yan You-Zhou Jiang Xiang-Ping Chen Lu Yuan Ting-Ting Min Yu Cao Wan-Li Peng Tao Zhou hunan Provincial Key Laboratory of Chemical Power Sources College of Chemistry and Chemical EngineeringCentral South UniversityChangsha 410083China College of Chemistry and Chemical Engineering Hunan Normal UniversityChangsha 410083China School of Public Policy and Management Tsinghua UniversityBeijing 100084China china Nonferrous Metal Industry's Foreign Engineering and Construction Co. LtdBeijing 100029China

The lithium-ion batteries(LIBs)have been widely equipped in electric/hybrid electric vehicles(EVs/HEVs)and the portable electronics due to their excellent electrochemical ***,a large number of retired LIBs that consist of toxic substances(e.g.,heavy metals,electrolytes)and valuable metals(e.g.,Li,Co)will inevitably flow into the waste stream,and their incineration or landfill treatment will cause severe risks to ecosystem and human *** sustainable and efficient treatment or recycling of valuable resources from spent LIBs should be fully recognized for environmental and resource *** one of the most important processes for spent LIBs recycling,the pretreatment is an indispensable step,which is directly related to the subsequent metal extraction and separation *** considerable progresses have been made regarding the pretreatment technologies,there are few summarized reports concerning critical processes of spent LIBs recycling,especially combination of currently available recycling technologies with industrialized applications during ***,comprehensive review of the current prevailing pretreatment technologies in laboratory to existing scale-up applications is quite necessary to reveal cutting-edge development in the field of *** this review,the current pretreatment technologies are systematically categorized and introduced,along with critical *** review focused on the various options for pretreatment processes itself,instead of general spent LIBs recycling technologies without the focused topics that have been sophisticatedly reviewed by previous ***,the deactivation,discharge,dismantling,separation,liberation of active material and electrolyte treatment have been summarized with the in-depth discussion of the technology development and current status of each ***,current states of industrial development are also reviewed and discussed for the development of

关键词： Spent lithium-ion batteries(LIBs) Recycling Pretreatment Valuable metals Cutting-edge technologies Industrialized application

Enhanced potassium storage of carbon nanofibers as binderfree anodes enabled by coupling ultra-small amorphous Sb_(2)O_(3),graphene modification and sulfur doping

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Rare Metals 2024年第1期43卷 51-64页

作者： Zhao Huang Yu-Kang Lou Lin Peng Yuan Peng Meng-Meng Wang Ming Zhang College of Railway Transportation Hunan University of TechnologyZhuzhou 412007China College of Semiconductors(College of Integrated Circuits) Changsha Semiconductor Technology and Application Innovation Research InstituteHunan UniversityChangsha 410082China Key Laboratory for Micro-Nano Optoelectronic Devices of Ministry of Education College of Semiconductors(College of Integrated Circuits)Hunan UniversityChangsha 410082China

Considering the intrinsic advantages of natural copiousness and cost-effectiveness of potassium resource,potassium-ion batteries(KIBs) are booming as prospective alternatives to lithium-ion batteries(LIBs) in large-scale energy storage scenarios. Nevertheless, lacking desirable electrodes for reversibly hosting the bulky K+hinders the widespread application of KIBs, and it needs to be urgently solved. Hereon, the porous S-doped Sb_(2)O_(3)-graphene-carbon(SAGC) nanofibers are manufactured through an adjustable and facile approach, which involves electrospinning, in situ etching and sulfuration. The synthesized SAGC is featured by the ultra-small amorphous Sb_(2)O_(3) homogeneously wrapped inside the carbon matrix, as well as the co-incorporation of graphene and sulfur. Tentatively,the SAGC nanofiber sheets are applied as binder-free anodes for KIBs, exhibiting a prominent cycling life(256.72 m Ah·g^(-1) over 150 cycles at 100 m A·g^(-1)) and rate·g^(-1) over 100 cycles at 1 A·g^(-1)). The positive synergy among all the active components accounts for the distinguished performances of the SAGC. By reinforcing the tolerability to the swelling stress, producing the valid electrochemical active sites, and promoting the charge transferring for reversible K+uptake, the SAGC finally renders the excellent cyclability, capacity, and rate capability. Moreover, the extrinsic electrochemical pseudocapacitance characteristics induced by the porous carbon substrate elevate the K-storage capacity of the SAGC as well. It is hoped that the conclusions drawn may offer new insights into a direction for the high-performance binderfree KIB anodes.

关键词： S-doped Sb_(2)O_(3)-graphene-carbon Nanofibers Binder-free Anodes Potassium-ion batteries