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Redox processes on the lunar surface: Current status and progress 月球表面的氧化还原过程:现状与进展
IF 4.1 2区 材料科学
Particuology Pub Date : 2025-06-13 DOI: 10.1016/j.partic.2025.06.003
Xi Wang , Zhi Cao , Chen Li , Zhenhao Hu , Rui Li , Yang Li , Bingkui Miao
{"title":"Redox processes on the lunar surface: Current status and progress","authors":"Xi Wang ,&nbsp;Zhi Cao ,&nbsp;Chen Li ,&nbsp;Zhenhao Hu ,&nbsp;Rui Li ,&nbsp;Yang Li ,&nbsp;Bingkui Miao","doi":"10.1016/j.partic.2025.06.003","DOIUrl":"10.1016/j.partic.2025.06.003","url":null,"abstract":"<div><div>The lunar regolith records signatures of material‒energy interactions with both the solar system and beyond. Traditional space weathering processes, based on laboratory analyses and remote-sensing data, emphasize a reduction-dominated paradigm in which nanophase metallic iron (np-Fe<sup>0</sup>) formation and spectral reddening are primarily driven by micrometeorite impacts and solar wind irradiation. However, emerging evidence of complex oxidation processes, including impact-generated magnetite, disproportionation reactions, and oxidation signatures potentially induced by Earth's magnetotail, challenges this conventional view. These conflicting evolutionary signatures indicate that existing models may fail to capture the full spectrum of oxidation and reduction pathways involved in lunar space weathering. Integrating laboratory analyses and remote-sensing data, we here construct a multi-scale redox dynamics framework that elucidates three critical reaction processes: vapor deposition, in situ reduction, and self-redox reactions. This framework reveals a spatiotemporal decoupling between globally sustained reduction and localized, episodic oxidation events. This review provides key constraints for understanding the complex lunar surface evolution mechanisms and long-term evolution of airless planetary bodies.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"103 ","pages":"Pages 267-276"},"PeriodicalIF":4.1,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144313957","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Structure-activity relationships in lithium-hosting montmorillonite: Octahedral lithium locking mechanisms 载锂蒙脱土的构效关系:八面体锂锁定机制
IF 4.1 2区 材料科学
Particuology Pub Date : 2025-06-13 DOI: 10.1016/j.partic.2025.06.001
Rong Huang , Jian Liu , Shanshan Ru , Ping Wang , Jiamei Hao , Hulin Gao
{"title":"Structure-activity relationships in lithium-hosting montmorillonite: Octahedral lithium locking mechanisms","authors":"Rong Huang ,&nbsp;Jian Liu ,&nbsp;Shanshan Ru ,&nbsp;Ping Wang ,&nbsp;Jiamei Hao ,&nbsp;Hulin Gao","doi":"10.1016/j.partic.2025.06.001","DOIUrl":"10.1016/j.partic.2025.06.001","url":null,"abstract":"<div><div>The structural complexity of lithium-bearing clay minerals and limitations of conventional characterization methods impede efficient lithium extraction from montmorillonite-type ores. This study employs density functional theory to elucidate structure-activity relationships governing lithium occurrence in montmorillonite, with particular emphasis on octahedral locking mechanisms and interfacial reaction barriers. Systematic calculations reveal four potential lithium occurrence sites: Al-O octahedra, Si-O tetrahedral lattices, interlayer sites and Li substituted H site. Lithium demonstrates optimal stability within Mg-Al-O octahedral lattices, exhibiting the lowest interaction energy (−672.982 kJ/mol) and substantial Mulliken charge transfer (2.35 e), confirming this configuration as the primary hosting environment. Density of states analysis uncovers critical electronic structure features: the 1s orbital of lithium remains energetically isolated from the Fermi level, explaining its chemical inertness and resistance to direct leaching. Conversely, the reactive 2p orbital of oxygen near the Fermi level facilitate surface interactions with flotation reagents. These electronic signatures imply the feasibility of flotation recovery alongside hydrometallurgical approaches. The octahedral locking mechanism originates from Li-induced dynamic symmetry reconstruction. This process achieves energy minimization through bond-angle regularization, while the notable contraction of Al-O/Mg-O bonds enhances electrostatic coupling. These synergistic effects ultimately establish a structural-charge dual-locking mechanism. This study delivers atomic-level insights into lithium occurrence mechanisms, addressing critical gaps in clay-type lithium mineralogy and revealing structure-activity relationships that guide sustainable lithium recovery via interface regulation.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"104 ","pages":"Pages 42-51"},"PeriodicalIF":4.1,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144471506","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Corrigendum to “Study of hydraulic transport characteristics and erosion wear of twisted four-lobed pipe based on CFD-DEM” [Particuology 95 (2024) 356–369] “基于CFD-DEM的扭曲四叶管水力输运特性和冲蚀磨损研究”的勘误表[Particuology 95 (2024) 356-369]
IF 4.1 2区 材料科学
Particuology Pub Date : 2025-06-12 DOI: 10.1016/j.partic.2025.05.010
Chunya Sun , Zhifang Xu , Yanqiu Xiao , Guangzhen Cui , Zhengdong Xiao , Wanbin Cui , Pengpeng Wang , Lianhui Jia
{"title":"Corrigendum to “Study of hydraulic transport characteristics and erosion wear of twisted four-lobed pipe based on CFD-DEM” [Particuology 95 (2024) 356–369]","authors":"Chunya Sun ,&nbsp;Zhifang Xu ,&nbsp;Yanqiu Xiao ,&nbsp;Guangzhen Cui ,&nbsp;Zhengdong Xiao ,&nbsp;Wanbin Cui ,&nbsp;Pengpeng Wang ,&nbsp;Lianhui Jia","doi":"10.1016/j.partic.2025.05.010","DOIUrl":"10.1016/j.partic.2025.05.010","url":null,"abstract":"","PeriodicalId":401,"journal":{"name":"Particuology","volume":"102 ","pages":"Pages 275-276"},"PeriodicalIF":4.1,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144263681","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Comparative study of deep learning techniques for predicting bubble dynamics in a gas-solid fluidized bed 深度学习技术在气固流化床气泡动力学预测中的比较研究
IF 4.1 2区 材料科学
Particuology Pub Date : 2025-06-11 DOI: 10.1016/j.partic.2025.05.025
Yuchen Liu, Chuanhao Wang, Shiyuan Li
{"title":"Comparative study of deep learning techniques for predicting bubble dynamics in a gas-solid fluidized bed","authors":"Yuchen Liu,&nbsp;Chuanhao Wang,&nbsp;Shiyuan Li","doi":"10.1016/j.partic.2025.05.025","DOIUrl":"10.1016/j.partic.2025.05.025","url":null,"abstract":"<div><div>The dynamic characteristics of bubbles are pivotal for the design and optimization of gas-solid fluidized beds. Common techniques for bubble analysis include direct photography, Electrical Capacitance Tomography (ECT), and X-ray imaging, among others. Traditional image segmentation methods often struggle to accurately process a substantial number of digital images within complex background environments. This paper presents a deep learning-based semantic segmentation methodology specifically designed for bubble segmentation in gas/iron ore powder fluidized beds and assesses the segmentation performance of five distinct deep learning models. Based on training outcomes, the DeepLabV3+ model utilizing a ResNet50 backbone demonstrates superior performance. Building upon this optimal deep learning model, various kinetic characteristics of bubbles, including equivalent diameter, size distribution, aspect ratio, bed voidage, and rising velocity, are analyzed at different fluidization numbers (n = 1.5, 2, 2.5, 3) within a quasi-2D fluidized bed setup. The findings indicate that the fluidization number significantly affects the evolution of bubble size and equivalent diameter in the fluidized bed; notably, the average equivalent diameter tends to increase with height along the bed. Conversely, the influence of fluidization number on both bubble size distribution and aspect ratio distribution is relatively minor. As both fluidization number and height from the sieve plate increase, bed voidage rises while fluctuations intensify considerably. Furthermore, bubble rising velocity correlates positively with increasing equivalent diameter; however, it remains independent of fluidization number for bubbles of identical sizes.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"104 ","pages":"Pages 28-41"},"PeriodicalIF":4.1,"publicationDate":"2025-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144471498","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Growth characteristics of TiO2 films synthesized by fluidized bed atomic layer deposition 流化床原子层沉积法制备TiO2薄膜的生长特性
IF 4.1 2区 材料科学
Particuology Pub Date : 2025-06-09 DOI: 10.1016/j.partic.2025.05.024
Liyuan Zhang, Zuyang Zhang, Daoyin Liu
{"title":"Growth characteristics of TiO2 films synthesized by fluidized bed atomic layer deposition","authors":"Liyuan Zhang,&nbsp;Zuyang Zhang,&nbsp;Daoyin Liu","doi":"10.1016/j.partic.2025.05.024","DOIUrl":"10.1016/j.partic.2025.05.024","url":null,"abstract":"<div><div>TiO<sub>2</sub> is an ultra-wide bandgap semiconductor with excellent physical properties and promising applications in photocatalysis and photo-electrocatalysis. Fluidized bed atomic layer deposition (FBALD) is an effective method for depositing TiO<sub>2</sub> films, offering precise thickness control. This study presents a comprehensive investigation into the growth characteristics and properties of TiO<sub>2</sub> films on SiO<sub>2</sub> particles prepared via FBALD, with a focus on the impact of cycle number, temperature, precursor concentration, pulse time, purge time and precursor component. The TEM images indicate that continuous and uniform TiO<sub>2</sub> films are formed at 120 °C and 180 °C, whereas dispersed nanoscale TiO<sub>2</sub> islands are observed at 240 °C and 300 °C. By increasing precursor supply or reducing N<sub>2</sub> purge time, the film growth rate significantly increases. Additionally, increasing the precursor pulse time has a stronger effect on film growth, while decreasing the N<sub>2</sub> purge time leads to more uneven film thickness growth. The core-shell structured SiO<sub>2</sub>@TiO<sub>2</sub> photocatalysts synthesized using TiCl<sub>4</sub> and TTIP as precursors both exhibit good photocatalytic degradation performance that, under 300 W xenon lamp irradiation for 60 min, the degradation efficiency of tetracycline hydrochloride (TC) reaches 95 % and 90 %, respectively. This performance surpasses that of catalysts prepared by solution impregnation method under the same mass fraction.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"104 ","pages":"Pages 1-16"},"PeriodicalIF":4.1,"publicationDate":"2025-06-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144364473","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A generalized memory effect in fluid/flame dynamics due to unsteady events 非定常事件引起的流体/火焰动力学中的广义记忆效应
IF 4.1 2区 材料科学
Particuology Pub Date : 2025-06-06 DOI: 10.1016/j.partic.2025.05.021
Cheng Chi , Zhisong Ou , Chunkan Yu , Wang Han , Dominique Thévenin
{"title":"A generalized memory effect in fluid/flame dynamics due to unsteady events","authors":"Cheng Chi ,&nbsp;Zhisong Ou ,&nbsp;Chunkan Yu ,&nbsp;Wang Han ,&nbsp;Dominique Thévenin","doi":"10.1016/j.partic.2025.05.021","DOIUrl":"10.1016/j.partic.2025.05.021","url":null,"abstract":"<div><div>Though being an important mechanism in systems involving unsteady fluid flows (e.g., fluids interacting with moving structures, particles in turbulent flows, turbulent flame propagation), the memory effect is usually not considered and has not attracted much attention. The present study tries to highlight the importance of this memory effect based on a variety of examples. In this manner, the three key components characterizing the memory effect can be identified in a general manner. The central mechanism controlling the memory effect is then investigated by studying the flow over a shrinking particle. It is found that the Damköhler number comparing the timescales of the unsteady (trigger) event and of the feedback on the flow directly determines the intensity of the memory effect; a smaller Damköhler number results in a more intense effect. Finally, the flow induced by a flapping wing is considered to demonstrate that the memory effect could be also beneficial for practical applications, for instance for biomimetic locomotion.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"103 ","pages":"Pages 232-241"},"PeriodicalIF":4.1,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144252909","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A resolved LBM-DEM coupling method for fluid-solid interaction of non-spherical particles based on the super-ellipsoid model 基于超椭球模型的非球形颗粒流固耦合求解LBM-DEM方法
IF 4.1 2区 材料科学
Particuology Pub Date : 2025-06-06 DOI: 10.1016/j.partic.2025.05.023
Chao Xu , Xiang Li , Zihan Liu , Du Zhou , Zhixiong Wang , Likuan Chen , Jian Yang , Lianyong Zhou , Yongzhi Zhao
{"title":"A resolved LBM-DEM coupling method for fluid-solid interaction of non-spherical particles based on the super-ellipsoid model","authors":"Chao Xu ,&nbsp;Xiang Li ,&nbsp;Zihan Liu ,&nbsp;Du Zhou ,&nbsp;Zhixiong Wang ,&nbsp;Likuan Chen ,&nbsp;Jian Yang ,&nbsp;Lianyong Zhou ,&nbsp;Yongzhi Zhao","doi":"10.1016/j.partic.2025.05.023","DOIUrl":"10.1016/j.partic.2025.05.023","url":null,"abstract":"<div><div>This paper introduces a resolved coupling method based on the LBM (Lattice Boltzmann Method and DEM (Discrete Element Method) for simulating fluid-particle interactions involving non-spherical particles. The super-ellipsoid model is applied so that a wide range of particle shapes can be represented with high accuracy and efficiency, enabling a detailed investigation of shape effects on flow behavior. The proposed method is validated by comparing simulation results with experimental data on the sedimentation of both spherical and non-spherical particles. Then a fluidized bed system containing different kinds of non-spherical particles is studied and the influence of particle shape on the flow field is investigated. The result further confirms the accuracy and robustness of this method in complex multiphase flow systems. Compared to existing LBM-DEM coupling approaches, this study is more accurate and efficient for simulating flow fields involving particles with smooth surfaces, offering a powerful tool for the study of multiphase systems with regular non-spherical particles.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"103 ","pages":"Pages 252-266"},"PeriodicalIF":4.1,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144279418","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Design and performance evaluation of a paint particle dispersion reduction device for airless spraying 无气喷涂用油漆颗粒分散减少装置的设计与性能评价
IF 4.1 2区 材料科学
Particuology Pub Date : 2025-06-05 DOI: 10.1016/j.partic.2025.05.022
Jin-Han Park, Han-Joon Kim, Se-Jin Yook
{"title":"Design and performance evaluation of a paint particle dispersion reduction device for airless spraying","authors":"Jin-Han Park,&nbsp;Han-Joon Kim,&nbsp;Se-Jin Yook","doi":"10.1016/j.partic.2025.05.022","DOIUrl":"10.1016/j.partic.2025.05.022","url":null,"abstract":"<div><div>Airless spray painting, widely adopted for its efficiency and cost-effectiveness, generates a significant amount of airborne paint particles that contribute to air pollution and pose health risks to workers and nearby residents. In this study, a paint particle dispersion reduction device (PPDRD) utilizing an axial cyclone separator and a high efficiency particulate air (HEPA) filter was designed and evaluated to minimize the dispersion of paint particles during airless spray applications. The cyclone separator captured larger paint particles through centrifugal force, while the HEPA filter effectively removed smaller particles that escaped the cyclone separator. Computational fluid dynamics (CFD) simulations were conducted to optimize key design parameters, including the number and height of guide vanes and suction flow rate. Lab-scale and field experiments demonstrated that the PPDRD significantly reduced airborne paint particles, with respirable particles (4 μm or smaller) decreasing by 50–80 % depending on particle size, while maintaining coating quality. These findings indicate that the PPDRD effectively mitigates the inhalation risks associated with hazardous paint aerosols, providing a practical solution for improving workplace safety and environmental compliance. This technology is expected to be widely applicable in exterior building painting, shipbuilding, and the automotive industry.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"103 ","pages":"Pages 242-251"},"PeriodicalIF":4.1,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144262470","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Influence of sand size on motion and transport characteristics of wind-sand two-phase flow in desert environments 沙粒对沙漠环境风沙两相流运动和输运特性的影响
IF 4.1 2区 材料科学
Particuology Pub Date : 2025-05-31 DOI: 10.1016/j.partic.2025.05.019
Xueqing Liu , Zhengming Yi , Jianlan Li , Luyi Lu , Linqiang Cui , Qi Tao
{"title":"Influence of sand size on motion and transport characteristics of wind-sand two-phase flow in desert environments","authors":"Xueqing Liu ,&nbsp;Zhengming Yi ,&nbsp;Jianlan Li ,&nbsp;Luyi Lu ,&nbsp;Linqiang Cui ,&nbsp;Qi Tao","doi":"10.1016/j.partic.2025.05.019","DOIUrl":"10.1016/j.partic.2025.05.019","url":null,"abstract":"<div><div>The influence of sand size on motion and transport characteristics of wind-sand two-phase flow is a crucial theoretical foundation for addressing global desertification issues. This study conducts a detailed investigation into the influence of sand size on air flow characteristics, sand motion behaviors, and transport distributions in the wind-sand two-phase flow using TFM method. The results indicate that the existence of sand particles decreases the air velocity, widens the air dynamic range and intensifies the momentum transfer process. When the sand size increases from 10 to 400 μm, the dynamic height and maximum turbulent kinetic energy decrease by 79.3 % and 82.1 %, respectively. The initial saltation velocities in the horizontal and vertical directions are predominantly distributed within the ranges of −0.1 to 0.7 m/s and 0–0.6 m/s, respectively. The initial horizontal and vertical saltation velocities corresponding to the peak proportion increase with decreasing sand size. The horizontal and vertical distributions of sediment transport flux conform to the exponential decline law, reflecting the magnitude, distribution and extent of sand transportation into the desert flow field. When the sand diameter rises from 100 to 400 μm, the maximum values of sediment transport flux in vertical and horizontal directions increase by 1.83 times and 1.01 times, respectively, while the transport indexes decrease by 5.6 % and 10.3 %, respectively. The variation characteristics of sediment transport range differ between low and high air friction velocities as sand size increases. These research findings provide important theoretical guidance for the control of desertification.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"103 ","pages":"Pages 104-116"},"PeriodicalIF":4.1,"publicationDate":"2025-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144222504","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Experimental and DFT simulation of collective dissolution of anode/cathode of Li−ion batteries using a ChCl−PTSA deep eutectic solvent ChCl - PTSA深共晶溶剂对锂离子电池阳极/阴极集体溶解的实验和DFT模拟
IF 4.1 2区 材料科学
Particuology Pub Date : 2025-05-31 DOI: 10.1016/j.partic.2025.05.020
Saeid Karimi , Bahram Behnajady
{"title":"Experimental and DFT simulation of collective dissolution of anode/cathode of Li−ion batteries using a ChCl−PTSA deep eutectic solvent","authors":"Saeid Karimi ,&nbsp;Bahram Behnajady","doi":"10.1016/j.partic.2025.05.020","DOIUrl":"10.1016/j.partic.2025.05.020","url":null,"abstract":"<div><div>In this study, the cumulative dissolution of the anode and cathode (A/C) mixture of Li-ion batteries (LIBs) in a deep eutectic solvent (DES) composed of choline chloride (ChCl) and p-toluenesulfonic acid (PTSA) was evaluated within a temperature range of 40–100 °C and a time range of 20–1440 min. The results showed that Ni, Co, Li, Mn, and Cu metals dissolved with over 90 % efficiency at 100 °C and 1440 min, while Al dissolved at only about 26 % under the same conditions. XRD and SEM-EDS analyses confirmed these findings, with minimum residual compounds of Ni, Co, Li, Mn, or Cu detected. FTIR confirmed ChCl−PTSA DES formation and its after-leaching stability, allowing reuse with minimal changes for sustainable metal recovery. The ChCl–PTSA DES exhibits a symmetric σ−profile (centered at σ = 0 ± 0.2 e/Å<sup>2</sup>), COSMO-identified nucleophilic/electrophilic regions (+0.214 to −0.158 e/Å<sup>2</sup>), and Mulliken charges (O: −0.47 to −0.65, Cl: −0.39, H: +0.06 to 0.15). These density functional theory (DFT) simulations highlight charge complementarity, stabilizing the eutectic structure via sulfonic oxygen, chloride, and ammonium group interactions. According to DFT simulation for pure and containing metal ions DES, the ChCl−PTSA exhibits a 3.87 eV HOMO−LUMO gap, enabling efficient metal leaching. Co(II) (2.29 eV gap) and Mn(II) (0.56 eV) show higher stability than higher oxidation states, while Li(I) widens the gap (3.97 eV), enhancing stability. DFT simulations reveal distinct COSMO surface charge distributions for metal ions in ChCl–PTSA, categorized as: (1) highly polarized (Co(II): +0.3253 to −0.2158 e/Å<sup>2</sup>; Mn(II): +0.3769 to −0.2496 e/Å<sup>2</sup>), exhibiting strong charge separation and high reactivity; (2) moderately polarized (Ni(II): +0.2240 to −0.2061 e/Å<sup>2</sup>; Al(III): +0.2547 to −0.2192 e/Å<sup>2</sup>), balancing reactivity and stability; and (3) minimally perturbed (Li(I): +0.2485 to −0.1861 e/Å<sup>2</sup>; Cu(I): +0.3233 to −0.1876 e/Å<sup>2</sup>), showing stable charge delocalization.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"103 ","pages":"Pages 217-231"},"PeriodicalIF":4.1,"publicationDate":"2025-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144252908","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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