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Discrete element simulation of discharge behavior in an asymmetric hopper: Insights on particle flow pattern, jamming and mass flow rate

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Powder Technology 2025年 460卷

作者： E, Dianyu Zhao, Bin Cui, Jiaxin Zhou, Zongyan Sun, Weifu Qiu, Yinxuan Yang, Chao Yang, Lei Jiangxi Provincial Key Laboratory of Particle Technology Jiangxi University of Science and Technology Nanchang330013 China Research Centre for Intelligent Mineral Processing & Metallurgy International Institute for Innovation Jiangxi University of Science and Technology Nanchang330013 China School of Civil Engineering Southeast University Nanjing211189 China Advanced Technology Research Institute Beijing Institute of Technology Jinan250307 China School of Chemical Engineering Faculty of Engineering Architecture and Information Technology The University of Queensland Qld Brisbane4072 Australia State Key Laboratory of Petroleum Molecular & Process Engineering Institute of Process Engineering Chinese Academy of Sciences Beijing100190 China School of Chemical Engineering University of Chinese Academy of Sciences Beijing100408 China State Key Laboratory of Biopharmaceutical Preparation and Delivery Institute of Process Engineering Chinese Academy of Sciences Beijing100190 China

Hopper is an essential vessel for storing and transporting burden materials. Numerous studies have focused on the particle flow pattern and mass flow rate (MFR) within a symmetric hopper. However, there is still a lack of research on the effect of asymmetric hopper configuration on discharge behavior. In this work, the effects of asymmetric configuration and particle size distribution on particle flow pattern and MFR during discharge are examined. Moreover, the micro-jamming mechanism and physical characteristics of arch are also investigated. Results illustrate that particles within cone part of the asymmetric hopper exhibit significant velocity variations, which prevents the formation of stable contact force chains. To accurately quantify mass flow rate, a modified Beverloo equation is used and a relative mean error (RME) of 4 % for monodisperse systems and 9 % for polydisperse systems are obtained in comparison with DEM simulation results. © 2024

关键词： Jamming

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Experimental study and molecular dynamics simulation:Thermal behaviors, volatile products and chlorine migration characteristics during pyrolysis and combustion of 2,4-dichlorophenoxyacetic acid waste salt

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Journal of Environmental Management 2025年 382卷 125277页

作者： Song, Yueyan Gu, Xiangyu He, Di Key Laboratory for City Cluster Environmental Safety and Green Development of the Ministry of Education Institute of Environmental and Ecological Engineering Guangdong University of Technology Guangzhou510006 China Chinese Academy of Science Institute of Process Engineering State Key Lab Multiphase Complex Systems Beijing100190 China

An organochlorine pesticide, 2,4-Dichlorophenoxyacetic acid (24D), produces pesticide by-product waste salts that pose a potential risk of secondary contamination, creating significant challenges in disposal management. While thermal treatment has emerged as a viable method for managing 24D waste salt, reducing the thermal temperature and controlling the release of chlorine-containing organic compounds from volatile products remains a significant obstacle. In this work, the effects of pyrolysis and combustion on the 24D thermal treatment were explored by TGA-FTIR-GCMS coupling techniques and molecular dynamics calculations (ReaxFF). Combustion achieved a total organic carbon (TOC) removal rate of 93.17 % at 873K, which was higher than that achieved by pyrolysis. In terms of volatile products, the release of small molecule gases such as CO2, CO, CH4, and HCl is significantly enhanced during combustion, the HCl emission in the combustion process is 2.7 times that in the pyrolysis process. However, as the temperature of the combustion process increased, 24D synthesis reaction to form substances such as heterocyclic-Cl, the amount of which increased to 7.01 % at 873K. ReaxFF-MD simulations investigated the thermal treatment of 24D, revealing a complex pyrolysis and combustion mechanism, including multiple reaction pathways for dechlorination, dehydrogenation, dehydroxylation, and generation of chlorinated products HCl and CH3Cl. The combustion process can increase the free radicals and provide more degradation pathways in the reaction system, which promotes the migratory conversion of organic-Cl to inorganic-Cl in 24D. Therefore, combustion treatment with low decomposition temperature and easy degradation of chlorine-containing intermediate products is a feasible method to purify 24D WS. © 2025 Elsevier Ltd

关键词： Dechlorination

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Reversible encapsulation tailored interfacial dynamics for boosting the water-gas shift performance

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Chinese Journal of Catalysis 2025年第1期68卷 394-403页

作者： Nanfang Tang Qinghao Shang Shuai Chen Yuxia Ma Qingqing Gu Lu Lin Qike Jiang Guoliang Xu Chuntian Wu Bing Yang Zhijie Wu Hui Shi Jian Liu Wenhao Luo Yu Cong CAS Key Laboratory of Science and Technology on Applied Catalysis Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023LiaoningChina University of Chinese Academy of Sciences Beijing 100049China State Key Laboratory of Heavy Oil Processing and the Key Laboratory of Catalysis of CNPC China University of PetroleumBeijing 102249China School of Chemistry and Chemical Engineering Yangzhou UniversityYangzhou 225009JiangsuChina State Key Laboratory of Catalysis Dalian Institute of Chemical PhysicsChinese Academy of Sciences457 Zhongshan RoadDalian 116023LiaoningChina DICP-Surrey Joint Centre for Future Materials Department of Chemical and Process EngineeringUniversity of SurreyGuildfordSurreyGU27XHUK Inner Mongolia Key Laboratory of Rare Earth Catalysis College of Chemistry and Chemical Engineering Inner Mongolia UniversityHohhot 010021Inner MongoliaChina

Revealing the structure evolution of interfacial active species during a dynamic catalytic process is a challenging but pivotal issue for the rational design of high-performance ***,we successfully prepare sub-nanometric Pt clusters(~0.8 nm)encapsulated within the defects of CeO_(2)nanorods via an in-situ defect engineering *** as-prepared Pt@d-CeO_(2)catalyst significantly boosts the activity and stability in the water-gas shift(WGS)reaction compared to other *** on controlled experiments and complementary(in-situ)spectroscopic studies,a reversible encapsulation induced by active site transformation between the Pt^(2+)-terminal hydroxyl and Pt^(δ+)-O vacancy species at the interface is revealed,which enables to evoke the enhanced *** findings not only offer practical guidance for the design of high-efficiency catalysts but also bring a new understanding of the exceptional performance of WGS in a holistic view,which shows a great application potential in materials and catalysis.

关键词： Interfacial dynamics Hydroxyls Water-gas shiftreaction In-situspectroscopy

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Transparent to dark-brown-black electrochromic and energy storage films based on Ni-Bi hydroxide

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Colloids and Surfaces A: Physicochemical and engineering Aspects 2025年 721卷

作者： Haider, Imtiaz Xu, Haoming Xue, Mianqi Ge, Jiechao Wang, Bao Zhuiykov, Serge Cui, Yanbin State Key Laboratory of Mesoscience and Engineering Institute of Process Engineering Chinese Academy of Sciences Beijing100190 China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of Sciences Beijing100049 China Technical Institute of Physics and Chemistry Chinese Academy of Sciences Beijing100190 China State Key Laboratory of Biochemical Engineering Institute of Process Engineering Chinese Academy of Sciences Beijing100190 China Ghent University Global Campus 119-5 Songdomunhwa-ro Yeonsu-gu Incheon21985 Korea Republic of Ghent University Solid-State Science Department Krijgslaan 281/S1 GhentB-9000 Belgium

As Ni-based electrochromic (EC) materials have a wider band gap, low electron conductivity, and limited reactive sites, it is challenging for Ni-based EC materials to obtain high optical modulation with a realistic colored state and high coloration efficiency. This study presents Ni-Bi hydroxide (Ni-Bi-40, Ni-Bi-60, and Ni-Bi-80) for dual-functional EC and energy storage films, aiming to address challenges in Ni-based EC materials. By introducing Bi³⁺, which have a larger ionic radius than Ni²⁺, the films experience lattice strain, inducing crystalline distortions that expand interlayer spacing and enhance ion mobility. This leads to significant improvements in EC performance, with optical modulation values of 77 %, 80 %, and 60 % and transmissive colored states of 20 %, 2 %, and 0 % for Ni-Bi-40, Ni-Bi-60, and Ni-Bi-80 films, respectively. These films demonstrate high cyclic stability up to 7000 seconds and coloration efficiency of 49, 52, and 41 cm²/C. In terms of energy storage, the films achieve specific capacitance of 32.1, 58.3, and 65.4 F/cm² at 5 mV/s for Ni-Bi-40, Ni-Bi-60, and Ni-Bi-80 films, with GCD tests yielding 83.0, 153.0, and 365.0 mF/cm² at 8 mA/cm², respectively. These findings highlight the potential of Ni-Bi films for advanced multifunctional applications in energy-efficient technologies. © 2025 Elsevier B.V.

关键词： Light modulation

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Gram-scale synthesis of unsupported Pt-rare earth nanosponge for enhanced stability in proton exchange membrane fuel cells

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Chemical engineering Journal 2025年 515卷

作者： Li, Chenhao Wang, Hao Qian, Fangren Li, Yawei Sang, Qinqin Chen, Qingjun Liao, Jialiang Zhu, Yihan Liu, Yanrong Zhang, Suojiang School of Rare Earths University of Science and Technology of China Hefei230026 China Ganjiang Innovation Academy Chinese Academy of Sciences Ganzhou341119 China CAS Key Laboratory of Green Process and Engineering State Key Laboratory of Mesoscience and Engineering Beijing Key Laboratory of Solid State Battery and Energy Storage Process Institute of Process Engineering Chinese Academy of Sciences Beijing100190 China School of Chemical Engineering University of Chinese Academy of Sciences Beijing100049 China Longzihu New Energy Laboratory School of Energy Science and Technology Henan University Zhengzhou450000 China School of Chemistry and Chemical Engineering Shanxi University Taiyuan030006 China Center for Electron Microscopy Institute for Frontier and Interdisciplinary Sciences State Key Laboratory Breeding Base of Green Chemistry Synthesis Technology and College of Chemical Engineering Zhejiang University of Technology PR Hangzhou310014 China

Durability is crucial for proton exchange membrane fuel cells (PEMFCs), but the current preferred catalyst, Pt/C, suffers from carbon corrosion and Pt detachment during cycling. In this work, we facilely synthesized carbon-free, unsupported PtLa catalysts on a gram-scale via arc melting coupled with a suction casting process, followed by a dealloying treatment. The resulting PtLa catalysts possess a nanosponge morphology, facilitating mass transport paths for the oxygen reduction reaction. In a PEM single cell, the nanosponge structure demonstrates high utilization of ionomers and proton conductivity with a minimal ionomer loading, and exhibits enhanced activity in the rated voltage region. A mass activity of 0.50 A mgPt-1 is achieved for the nanosponge PtLa-3 (NSPL-3), which is 2.9-fold greater than that of Pt/C (0.17 A mgPt-1), with 94.8% voltage retention and only 22.0% MA loss after 20,000 cyclic durability tests. The high activity retention of NSPL-3 is attributed to the high retention of its nanosponge-like structure, which maintains excellent connectivity between the active sites and leaves sufficient channels for mass transport. This approach holds the potential to propel fuel cell technology forward by providing a cost-effective and robust catalyst alternative. © 2025

关键词： Electrolytic reduction

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Ultrafine high entropy alloys with Ru activated sites for highly durable and industrial grade electrocatalytic water splitting

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Composites Part B: engineering 2025年 301卷

作者： Lu, Fenghong Zong, Lingbo Zhang, Guitao Li, Ping Fan, Kaicai Jiang, Shuaiyu Chen, Xiaoyu Liu, Porun Wang, Lei State Key Laboratory of Eco-chemical Engineering College of Environment and Safety Engineering Qingdao University of Science and Technology Qingdao 266042 China State Key Laboratory of Eco-chemical Engineering College of Chemistry and Molecular Engineering Qingdao University of Science and Technology Qingdao 266042 China School of Science RMIT University MelbourneVIC3001 Australia State Key Laboratory of Mesoscience and Engineering Institute of Process Engineering Chinese Academy of Sciences Beijing100190 China Centre for Catalysis and Clean Energy School of Environment and Science Griffith University QLD4222 Australia

High entropy alloys (HEAs), with their significant high entropy effect, have exhibited great potential in many fields. However, precise synthesis of ultrafine, and multifunctional HEAs remains challenging. We synthesize RuCuFeCoNi HEAs with the average size of 3.41 nm on carbon support (RuCuFeCoNi/C) via a combination of wet chemical method and a high temperature thermal shock (HTS) strategy. The density functional theory (DFT) calculations reveal that the incorporation of Ru into CuFeCoNi alloy decrease the adsorption strength effectively between the active sites and ∗H intermediate during hydrogen evolution reaction (HER) process. Especially, RuCuFeCoNi/C reduce the rate-determining step (RDS) energy barrier, and promotes the desorption of ∗O + ∗OH intermediates, leading to the significant enhancement in OER performance. In 1.0 M KOH solution, RuCuFeCoNi/C exhibits ultrahigh activity, achieving 1000 mA cm−2 at the overpotentials of 186 mV (HER) and 435 mV (OER), respectively. RuCuFeCoNi/C also shows excellent HER and OER activity in 1.0 M PBS solution, and the overpotentials are only 141 and 543 mV at 100 mA cm−2, respectively. Moreover, an anion exchange membrane water electrolyzer (AEMWE) assembled by RuCuFeCoNi/C||RuCuFeCoNi/C couple achieves industrial current densities of 500 and 1000 mA cm−2 at 1.79 and 1.91 V, respectively. The excellent HER and OER activity of RuCuFeCoNi/C enables AEMWE to operate efficiently for more than 240 h at 500 mA cm−2, retaining up to 98.6% of initial current density. This work provides a unique and energy-efficient protocol to prepare HEAs for various electrocatalytic reactions. © 2025

关键词： Potassium hydroxide

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Synchronous Hetero-Interface and Vacancy engineering for Construction of Pitaya-Like CoSe1-x/C@NC@ZnSe Nanosphere Toward Ultrastable Sodium-Ion Half/Full Batteries

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Advanced Energy Materials 2025年第0期

作者： Kang, Wenpei Han, Mengjia Niu, Mang Liang, Yazhan Hu, Ying Fan, Xiaoyu An, Xuguang Xi, Baojuan Sun, Daofeng Xiong, Shenglin Qingdao266580 China State Key Laboratory of Bio-fibers and Eco-textiles Institute of Biochemical Engineering College of Materials Science and Engineering Qingdao University Qingdao266071 China School of Chemistry and Chemical Engineering Shandong University Jinan250100 China School of Mechanical Engineering Chengdu University Chengdu610106 China

Transition metal selenides have attracted extensive attention as promising anode materials for sodium-ion batteries (SIBs) due to their fascinating physical chemistry characteristics. However, its cycling performance especially at high currents, is still unsatisfactory owing to the intrinsic limited conductivity. Herein, N-doped carbon shell coated and ZnSe bonded Se-vacancy enriched CoSe1-x (CoSe1-x/C@NC@ZnSe, CZSCV) nanospheres with abundant hetero-interfaces are designed through an in situ Se transfer strategy. Owing to the ingenious structure, as an anode material in SIBs, CZSCV demonstrates superior cycling stability (363.5 mAh g−1 at 10 A g−1 after 1000 cycles) and high-rate sodium storage capability (193.9 mAh g−1 at 20 A g−1 after 5000 cycles). Meanwhile, in the CZSCV//Na3V2(PO4)3@C full cell, it also delivers a stable capacity of 201.4 mAh g−1 at 1.0 A g−1 and provides a high energy density of 397.4 Wh kg−1 with a power density of 231.6 W kg−1. Based on the kinetics analysis and the density functional theory calculation, the hetero-interfaces and enriched Se-vacancies can synergistically accelerate the Na+/electron transfer, owing to the charge redistribution, the decreased diffusion barrier of Na+ and increased pseudo-capacitive capacity contribution. As a result, excellent high-rate anode material can be achieved for the SIBs. © 2025 Wiley-VCH GmbH.

关键词： Nanospheres

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Selective lithium extraction from spent LiNi0.5Co0.2Mn0.3O2/graphite mixed black powders and regeneration of single-crystal cathodes

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Journal of Industrial and engineering Chemistry 2025年

作者： Wei, Daixiang Wang, Wei Jiang, Longjin Chang, Zhidong Anwar, Hira Sun, Qinglong Tian, Hongkai Dong, Bin Zhou, Hualei Gao, Dekun School of Chemistry and Biological Engineering University of Science and Technology Beijing Beijing100083 China State Key Laboratory of Biochemical Engineering Institute of Process Engineering Chinese Academy of Sciences Beijing100190 China Anhui Chaoyue Environmental Protection Technology Co. Ltd Anhui Province Chuzhou239060 China Anhui Huihong Technology Co. Ltd Anhui Province Chuzhou239060 China

Selective recovery of specific elements from spent lithium-ion batteries is essential for the sustainable development of finite resources. An approach to selectively extract lithium from the spent mixed black powder and regenerate single-crystal cathodes was proposed in this work. Firstly, (NH4)2SO4 was utilized to convert some of the spent LiNi0.5Co0.2Mn0.3O2(S-NCM523) in the mixed black powders to sulfates with different thermodynamic stability. With the further increase in temperature, the transition metal sulfates continued reaction with residual NCM523 (r-NCM523) generated water-soluble phase Li2SO4 and water-insoluble slag phase Ni-Co-Mn-O/graphite. It was worth mentioning that the graphite in the black powder reduced the Gibbs free energy of the sulfate roasting reaction under air atmosphere, which helped to reduce energy consumption. Then, 95.73 % of the Li was recovered by water-leaching, which was further converted into battery-grade Li2CO3. The precursor Ni0.5Co0.2Mn0.3(OH)2 was obtained by co-precipitation after acid leaching and filtration of the slag phase to remove residual graphite. Finally, the regeneration single-crystal NCM523 (RSC-NCM523) exhibited stable cycling performance compared with commercial single-crystal NCM523 (CSC-NCM523), which had an initial discharge specific capacity of 151.2 mAh g−1 at 1C and the capacity retention rate of 92.20 % after 100 cycles. © 2025

关键词： Gibbs free energy

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Machine learning models coupled with ionic fragment σ-profiles to predict ammonia solubility in ionic liquids

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Green Chemical engineering 2025年第2期 223-232页

作者： Kaikai Li Yuesong Zhu Sensen Shi Yongzheng Song Haiyan Jiang Xiaochun Zhang Shaojuan Zeng Xiangping Zhang Beijing Key Laboratory of Ionic Liquids Clean Process CAS Key Laboratory of Green Process and EngineeringState Key Laboratory of Mesoscience and EngineeringInstitute of Process EngineeringChinese Academy of Sciences College of Chemical and Engineering University of Chinese Academy of Sciences Key Laboratory of Smart Manufacturing in Energy Chemical Process Ministry of EducationEast China University of Science and Technology College of Chemical Engineering and Environment China University of Petroleum

Emitting NH3into the atmosphere leads to significant air pollution, while NH3itself serves as an essential component for fertilizers and refrigerants in industry. Thus, recovering and reusing NH3is highly valuable. Ionic liquids（ILs） have shown great potential for NH3capture, where the accurate prediction of solubility is a critical point for selecting ILs and designing a separation process. This work combined the Ionic Fragment Contribution（IFC） strategy with machine learning（ML） to develop four models（IFC-ML） to predict NH3solubility in ILs. A dataset containing 785 solubility data points, covering 10 cations and 10 anions, was collected. From this dataset,the S1–S6 descriptors based on the IFC method were used as inputs for the ML models, together with temperature（T） and pressure（P）. Among the models, the IFC-GBR model was recommended for predicting NH3solubility in ILs due to its higher coefficient of determination（R2） of 0.9945 and lower mean squared error（MSE） of 0.0003than the others. Additionally, in comparison with previous conductor-like screening model for real solvents（COSMO-RS） and extreme learning machine（ELM） methods, the IFC-GBR（gradient boosting regressor） method showed a more accurate prediction of the NH3solubility in ILs over a wider range of temperatures and pressures,providing additional chemical insights into IL-NH3system that cations played a more important role for NH3solubility. These results highlighted the developed IFC-GBR model offered valuable insights for helping guide the process design of absorbing NH3through IL-based technology.

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An experimental and computational investigation on structural evolution of the In₂O₃ catalyst during the induction period of CO₂ hydrogenation

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Chinese Journal of Catalysis 2025年第5期72卷 301-313页

作者： Wei, Zhangqian Wang, Mingxiu Lu, Xinnan Zhou, Zixuan Tang, Ziqi Chang, Chunran Yang, Yong Li, Shenggang Gao, Peng Center for Low-Carbon Conversion Science and Engineering Shanghai Advanced Research Institute Chinese Academy of Sciences Shanghai 201210 China University of the Chinese Academy of Sciences Beijing 100049 China School of Physical Science and Technology Shanghai Tech University Shanghai 201210 China State Key Laboratory of Low Carbon Catalysis and Carbon Dioxide Utilization Shanghai Advanced Research Institute Chinese Academy of Sciences Shanghai 201210 China Shaanxi Key Laboratory of Energy Chemical Process Intensification School of Chemical Engineering and Technology Xi'an Jiaotong University Shaanxi Xi'an 710049 China

As one of the most important industrially viable methods for carbon dioxide (CO2) utilization, methanol synthesis serves as a platform for production of green fuels and commodity chemicals. For sustainable methanol sy... 详细信息

As one of the most important industrially viable methods for carbon dioxide (CO₂) utilization, methanol synthesis serves as a platform for production of green fuels and commodity chemicals. For sustainable methanol synthesis, In₂O₃ is an ideal catalyst and has garnered significant attention. Herein, cubic In₂O₃ nanoparticles were prepared via the precipitation method and evaluated for CO₂ hydrogenation to produce methanol. During the initial 10 h of reaction, CO₂ conversion gradually increased, accompanied by a slow decrease of methanol selectivity, and the reaction reached equilibrium after 10-20 h on stream. This activation and induction stage may be attributed to the sintering of In₂O₃ nanoparticles and the creation of more oxygen vacancies on In₂O₃ surfaces. Further experimental studies demonstrate that hydrogen induction created additional oxygen vacancies during the catalyst activation stage, enhancing the performance of In₂O₃ catalyst for CO₂ hydrogenation. Density functional theory calculations and microkinetic simulations further demonstrated that surfaces with higher oxygen vacancy coverages or hydroxylated surfaces formed during this induction period can enhance the reaction rate and increase the CO₂ conversion. However, they predominantly promote the formation of CO instead of methanol, leading to reduced methanol selectivity. These predictions align well with the above-mentioned experimental observations. Our work thus provides an in-depth analysis of the induction stage of the CO₂ hydrogenation process on In₂O₃ nano-catalyst, and offers valuable insights for significantly improving the CO₂ reactivity of In₂O₃-based catalysts while maintaining long-term stability. © 2025 Dalian institute of Chemical Physics, the Chinese Academ

关键词： In2O3CO2 hydrogenation Induction and activation Methanol production Structural evolution

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