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Calibration of DEM input parameters for simulation of the cohesive materials: Comparison of response surface method and machine learning models 黏性材料模拟DEM输入参数的标定:响应面法与机器学习模型的比较
IF 4.1 2区 材料科学
Particuology Pub Date : 2025-04-05 DOI: 10.1016/j.partic.2025.03.018
Behrooz Jadidi, Mohammadreza Ebrahimi, Farhad Ein-Mozaffari, Ali Lohi
{"title":"Calibration of DEM input parameters for simulation of the cohesive materials: Comparison of response surface method and machine learning models","authors":"Behrooz Jadidi,&nbsp;Mohammadreza Ebrahimi,&nbsp;Farhad Ein-Mozaffari,&nbsp;Ali Lohi","doi":"10.1016/j.partic.2025.03.018","DOIUrl":"10.1016/j.partic.2025.03.018","url":null,"abstract":"<div><div>This paper presents a methodology for calibrating discrete element method input parameters for simulating cohesive materials. The Plackett-Burman method was initially employed to identify the significant input parameters. Subsequently, the performances of response surface methodology (RSM), artificial neural networks (ANN), and random forest (RF) models for calibration were compared. The results demonstrated that the random forest model outperformed the two other models, achieving an RMSE of 1.89, an R-squared of 94 %, and an MAE of 1.63. The ANN model followed closely, with an RMSE of 3.12, an R-squared of 89 %, and an MAE of 2.18, while the RSM model exhibited lower performance with an RMSE of 6.84, an R-squared of 86 %, and an MAE of 5.41. This study presents a framework for enhancing the accuracy of DEM simulations. Finally, the robustness and adaptability of the calibration approach were demonstrated by applying calibrated parameters from one particle size to another.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"100 ","pages":"Pages 214-231"},"PeriodicalIF":4.1,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143839065","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
Enhanced solar absorption and steam generation in lithium bromide-based modified copper oxide nanofluids under simulated solar flux 模拟太阳通量下溴化锂基改性氧化铜纳米流体的增强太阳吸收和蒸汽生成
IF 4.1 2区 材料科学
Particuology Pub Date : 2025-04-03 DOI: 10.1016/j.partic.2025.03.016
Tamseela Habib , Muhammad Amjad , Mohamed Edokali , Shahid Imran , Zahid Anwar , Muhammad Asim , Ali Hassanpour
{"title":"Enhanced solar absorption and steam generation in lithium bromide-based modified copper oxide nanofluids under simulated solar flux","authors":"Tamseela Habib ,&nbsp;Muhammad Amjad ,&nbsp;Mohamed Edokali ,&nbsp;Shahid Imran ,&nbsp;Zahid Anwar ,&nbsp;Muhammad Asim ,&nbsp;Ali Hassanpour","doi":"10.1016/j.partic.2025.03.016","DOIUrl":"10.1016/j.partic.2025.03.016","url":null,"abstract":"<div><div>Multiphase flow and heat transfer processes are involved in various applications, such as water desalination, sterilisation, and power generation. Environmentally friendly and sustainable system operation can be ensured through the utilisation of renewable energy resources. Furthermore, the thermal efficiency of these systems can be enhanced by using nanofluids. This study reports an experimental investigation of the photothermal conversion properties of polyethylenimine (PEI) functionalised Copper oxide (CuO) nano particles used in Lithium Bromide (LiBr) salt solutions. The nano particles were characterised by the dynamic light scattering (DLS), transmission electron microscope (TEM), ultraviolet visible (UV–Vis) spectrophotometer. The long-term stability of the prepared nanofluid was evaluated using a high-speed centrifuge analyser. The instability index of 0.071 ± 0.002 indicated low agglomeration and sedimentation tendencies. Photothermal conversion efficiency for different concentrations of CuO was experimentally investigated under a solar simulator. The experiments were conducted with nanofluids containing 55 wt% of LiBr and PEI functionalised nanoparticles, with loading ranging from 0.05 to 0.15 wt%. The addition of nanoparticles resulted in an increase in surface temperature, up to 90.69 ± 2.7 % higher than the base case tested with deionised water (DIW). Experimental results further confirms that the nanofluid tested in this study has the potential to significantly increase solar energy trapping efficiency and evaporation rate due to a localised solar energy harvesting by the surface of nanofluid. It was found that a 0.1 wt% CuO NP concentration is the optimum nanofluid concentration in terms of stability for enhanced sensible and latent heat efficiencies.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"102 ","pages":"Pages 1-14"},"PeriodicalIF":4.1,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143855004","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
Effect of co-incineration of sludge with MSW: Evolution characteristics of coarse ash particles and associated de novo synthesis of dioxin 污泥与生活垃圾共焚烧的效果:粗灰颗粒演化特征及相关二恶英的重新合成
IF 4.1 2区 材料科学
Particuology Pub Date : 2025-03-27 DOI: 10.1016/j.partic.2025.03.014
Runru Zhu , Yun Huang
{"title":"Effect of co-incineration of sludge with MSW: Evolution characteristics of coarse ash particles and associated de novo synthesis of dioxin","authors":"Runru Zhu ,&nbsp;Yun Huang","doi":"10.1016/j.partic.2025.03.014","DOIUrl":"10.1016/j.partic.2025.03.014","url":null,"abstract":"<div><div>This paper aims to report the evolution characteristics of the coarse ash particles generated from the co-incineration of municipal solid waste with other wastes, e.g. sewage sludge, to suggest suitable operational strategies to handle the side effects. By using an evolution model which addresses the mechanism of char combustion, volatile-induced fragmentation, and the transformation of included and excluded minerals particles, the coarse ash particle evolution process in the waste incinerator is successfully predicted. By comparing with in-situ measurement data of a 200 t/d forward grate MSW incinerator, the predicted total particle concentration is 275.7 mg/Nm<sup>3</sup>, and the relative difference is about 4.2 %. Although the variation in flue gas parameters has little effect on the distribution characteristics of coarse ash particles from municipal solid waste incineration (MSWI), the carbon content of coarse ash particles is more sensitive to flue parameter change. Due to the tight relationship between the PCDD/Fs and the carbon content of ash particles under the mechanism of the <em>de novo synthesis</em>, the increase in carbon concentration caused by the co-incineration of low-calorific value waste will increase the probability of the PCDD/Fs formation.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"100 ","pages":"Pages 157-165"},"PeriodicalIF":4.1,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143768894","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
Thermal safety overview of silicon-carbon anode in lithium-ion batteries: Key parameters in determining the reactivity 锂离子电池硅碳阳极的热安全性综述:决定反应性的关键参数
IF 4.1 2区 材料科学
Particuology Pub Date : 2025-03-27 DOI: 10.1016/j.partic.2025.03.013
Zhi-Jun Jiang , Zhen-Hui Luo , Jia-Xin Guo , Yun-Fei Du , Feng Jiang , Nai-Lu Shen , Tao Wang , Xu Liu , Jie Huang , Wen-Han Chen , Yang Zhou , Zhiyang Lyu , Xin Shen , Xin-Bing Cheng , Yuping Wu
{"title":"Thermal safety overview of silicon-carbon anode in lithium-ion batteries: Key parameters in determining the reactivity","authors":"Zhi-Jun Jiang ,&nbsp;Zhen-Hui Luo ,&nbsp;Jia-Xin Guo ,&nbsp;Yun-Fei Du ,&nbsp;Feng Jiang ,&nbsp;Nai-Lu Shen ,&nbsp;Tao Wang ,&nbsp;Xu Liu ,&nbsp;Jie Huang ,&nbsp;Wen-Han Chen ,&nbsp;Yang Zhou ,&nbsp;Zhiyang Lyu ,&nbsp;Xin Shen ,&nbsp;Xin-Bing Cheng ,&nbsp;Yuping Wu","doi":"10.1016/j.partic.2025.03.013","DOIUrl":"10.1016/j.partic.2025.03.013","url":null,"abstract":"<div><div>The quest for high-energy-density lithium-ion batteries has led to the widespread adoption of silicon anodes, yet their safety, particularly regarding thermal runaway, remains a critical concern. Herein, the thermal safety overview of silicon-carbon anode is conducted to identify the determinants of materials reactivity and heat generation sources. In the hierarchical silicon-carbon anode, surface floating silicon without carbon protection is a serious hazard affecting the thermal safety, exhibiting a 77 % increase in heat release at 100 % state of charge. When the pouch cells with floating silicon are conducted in the test of accelerating rate calorimeter, the maximum temperature can be 875.2 °C (532.1 °C for samples without floating silicon). In addition, the thermal safety of graphite anodes blending with different ratios of silicon-carbon electrode are also explored, confirming the potential safety risks of high-silicon-content lithium-ion batteries. This work presents comprehensive understandings on the thermal features of the high-capacity silicon-carbon anode, which is pivotal for enhancing the safety of next-generation silicon-based high-energy-density batteries.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"100 ","pages":"Pages 178-185"},"PeriodicalIF":4.1,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143768896","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 novel energy-efficient way to prepare solid lipid microspheres loaded with nanoscale drugs by combining LLPS and in-situ crystallization 采用LLPS和原位结晶相结合的新型高效制备纳米级药物固体脂质微球
IF 4.1 2区 材料科学
Particuology Pub Date : 2025-03-27 DOI: 10.1016/j.partic.2025.03.015
Shuyu Li , Di Wu , Hui Yu , Xin Huang , Na Wang , Ting Wang , Hongxun Hao
{"title":"A novel energy-efficient way to prepare solid lipid microspheres loaded with nanoscale drugs by combining LLPS and in-situ crystallization","authors":"Shuyu Li ,&nbsp;Di Wu ,&nbsp;Hui Yu ,&nbsp;Xin Huang ,&nbsp;Na Wang ,&nbsp;Ting Wang ,&nbsp;Hongxun Hao","doi":"10.1016/j.partic.2025.03.015","DOIUrl":"10.1016/j.partic.2025.03.015","url":null,"abstract":"<div><div>In this work, API nanoscale drugs loaded onto solid lipid microspheres (ND@SLMs) were successfully prepared by combining in-situ crystallization technology and liquid-liquid phase separation (LLPS). This method is characterized by its low energy consumption and the absence of a requirement for high concentrations of surfactants. Tristearin (SSS) was used as the drug carriers, and fenofibrate (FEN) was used as API to verify the feasibility of this method. Characterization was performed using SEM, PXRD, and DSC, while in-situ Raman and EasyViewer enabled real-time monitoring of the particle formation process. The results show that the obtained Active Pharmaceutical Ingredient (API) nanoscale crystals exhibited uniform distribution in the solid lipid carrier and enhanced release rates compared to the bulk ingredients. API droplets prepared by LLPS adhered to the surface of the FEN + SSS droplets played the role of dispersant. Response surface analysis was employed to analyze the independent variables and their interactions, and the optimum value of the processing parameters was obtained. Finally, the expandability of this method to other hydrophobic drugs was verified by ibuprofen (IBU).</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"100 ","pages":"Pages 128-139"},"PeriodicalIF":4.1,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143760101","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
Thermoconversion of organic solid waste in a spouted bed reactor: A review 有机固体废物在喷淋床反应器中的热转化研究进展
IF 4.1 2区 材料科学
Particuology Pub Date : 2025-03-26 DOI: 10.1016/j.partic.2025.03.012
Chenlong Wang , Tao Wang , Kai Wan , Jinyi Lv , Jin Sun , Xinyan Zhang , Yingping Pang , Xiqiang Zhao , Yanpeng Mao , Zhanlong Song , Ziliang Wang , Huimin Yun , Wenlong Wang
{"title":"Thermoconversion of organic solid waste in a spouted bed reactor: A review","authors":"Chenlong Wang ,&nbsp;Tao Wang ,&nbsp;Kai Wan ,&nbsp;Jinyi Lv ,&nbsp;Jin Sun ,&nbsp;Xinyan Zhang ,&nbsp;Yingping Pang ,&nbsp;Xiqiang Zhao ,&nbsp;Yanpeng Mao ,&nbsp;Zhanlong Song ,&nbsp;Ziliang Wang ,&nbsp;Huimin Yun ,&nbsp;Wenlong Wang","doi":"10.1016/j.partic.2025.03.012","DOIUrl":"10.1016/j.partic.2025.03.012","url":null,"abstract":"<div><div>Valorization of organic solid waste (OSW) is a promising avenue for the production of value-added products and renewable energy sources. This paper offers an exhaustive review of the thermochemical conversion processes in spouted bed reactors, which yield products like biochar, bio-oil, and syngas, as well as energy forms such as heat and electricity. While numerous studies have been conducted on thermoconversion in spouted beds, there is a scarcity of systematic reviews on this topic. This paper underscores the importance of spouted beds in torrefaction, pyrolysis, and gasification, drawing on both experimental and simulation perspectives. By focusing on reactor design, reaction condition optimization, and catalyst enhancement, OSW can be more efficiently transformed into valuable products and bioenergy. Furthermore, the integration of simulation and modeling offers profound insights into the intricate reactions that occur during thermal conversion. Current simulation studies in spouted bed reactors are primarily centered around reaction kinetics, Computational Fluid Dynamics (CFD) modeling, the Multiphase Particle-In-Cell (MP-PIC) approach, and process simulation. The future integration of Artificial Intelligence (AI) is anticipated to enhance parameter optimization with greater precision and facilitate industrial scale-up. The paper concludes with a synthesis and contemplation of the prospective advancements in spouted bed technology.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"100 ","pages":"Pages 140-156"},"PeriodicalIF":4.1,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143768535","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
Copper metal-functionalized carbon from rattan waste via microwave pyrolysis for enhanced chloramphenicol removal: Optimization and F-test study 微波热解藤废铜金属功能化碳对氯霉素去除效果的优化及f试验研究
IF 4.1 2区 材料科学
Particuology Pub Date : 2025-03-26 DOI: 10.1016/j.partic.2025.03.011
Mohamad Firdaus Mohamad Yusop , Md Mamoon Rashid , Mohammad Mahtab Alam , Mohd Azmier Ahmad
{"title":"Copper metal-functionalized carbon from rattan waste via microwave pyrolysis for enhanced chloramphenicol removal: Optimization and F-test study","authors":"Mohamad Firdaus Mohamad Yusop ,&nbsp;Md Mamoon Rashid ,&nbsp;Mohammad Mahtab Alam ,&nbsp;Mohd Azmier Ahmad","doi":"10.1016/j.partic.2025.03.011","DOIUrl":"10.1016/j.partic.2025.03.011","url":null,"abstract":"<div><div>This study tackles the issue of chloramphenicol (CAP) in wastewater by exploring its removal using rattan waste-based metal functionalized carbon (RMFC). The study provides new insights into the adsorption mechanism by investigating the role of Cu<sup>2+</sup> functionalization in enhancing CAP uptake through ion-dipole and π-π interactions. The RMFC surface was enriched with Cu<sup>2+</sup> ions through modification with CuN<sub>2</sub>O<sub>6</sub>, resulting in the production of copper-enriched RMFC (Cu<sup>2+</sup>-RMFC). The conditions for preparing Cu<sup>2+</sup>-RMFC were optimized through response surface methodology (RSM). Following this, an F-test was conducted to evaluate the differences in variance distinguishing linear from non-linear approaches pertaining to isotherm together with kinetic models, with the null hypothesis proposing that these variances are the same. The adsorption capacities of CAP by pristine RMFC and Cu<sup>2+</sup>-RMFC were 53.69 mg/g and 77.14 mg/g, respectively, indicating a 30.40 % increase. Besides hydrogen bonds, dipole-dipole bonds, and π-π interactions, the enhanced CAP removal by Cu<sup>2+</sup>-RMFC was attributed to the ion-dipole interaction between Cu<sup>2+</sup> ions and more electronegative oxygen (O) atoms in CAP molecules. The RSM identified the optimal conditions as 660 W, 8.07 min, and a metal loading ratio (MLR) of 0.47 g/g in relation to radiation power, duration of radiation, and MLR, correspondingly. These circumstances brought about predicted CAP uptake values of 76.15 mg/g (actual: 77.14 mg/g; error: 1.28 %) and a Cu<sup>2+</sup>-RMFC yield of 31.54 % (actual: 32.36 %; error: 2.53 %). The adsorption process was well represented by the non-linear Freundlich and non-linear pseudo-first-order (PFO) models. The adsorption capacity of the Langmuir monolayer (Q<sub>m</sub>) was 101.01 mg/g for the linear model and 108.00 mg/g for the non-linear model. The F-test results indicated that for all isotherm models studied, the F value was smaller than the F-critical value, leading to the acceptance of the null hypothesis. In contrast, the F values for all kinetic models exceeded the F-critical value, resulting in the refusal of the null hypothesis.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"100 ","pages":"Pages 196-213"},"PeriodicalIF":4.1,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143815699","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 recent emission inventory of S/IVOCs with high-resolution and evaluation in the Yangtze River Delta region of China 中国长三角地区S/IVOCs高分辨率排放清查及评价
IF 4.1 2区 材料科学
Particuology Pub Date : 2025-03-25 DOI: 10.1016/j.partic.2025.03.010
Tongai Song, Tian Fu, Pengjie Gao, Tianliang Zhao, Xingna Yu
{"title":"A recent emission inventory of S/IVOCs with high-resolution and evaluation in the Yangtze River Delta region of China","authors":"Tongai Song,&nbsp;Tian Fu,&nbsp;Pengjie Gao,&nbsp;Tianliang Zhao,&nbsp;Xingna Yu","doi":"10.1016/j.partic.2025.03.010","DOIUrl":"10.1016/j.partic.2025.03.010","url":null,"abstract":"<div><div>Semi-volatile and intermediate volatility organic compounds (S/IVOCs), as the key precursors, play an important role in forming secondary organic aerosol (SOA). However, the absence of S/IVOCs in the model has led to a significant gap between simulation and measurement of SOA. Although the emission inventory of S/IVOCs is prerequisite for improving the performance of SOA simulation and evaluating the roles of S/IVOCs in SOA production, a gridded anthropogenic emission inventory of S/IVOCs in the Yangtze River Delta (YRD) region is still limited. Therefore, a 2021-based high spatiotemporal resolution S/IVOCs emission inventory over the YRD region was developed in this study. The total emission of S/IVOCs for the YRD region was estimated to be 457.58 Gg. The industrial process was the major contributor to total emissions in Shanghai City, Anhui, and Jiangsu provinces with contributions of more than 40%, while on-road mobile sources contributed the most to S/IVOCs emissions in Zhejiang Province. High S/IVOCs emissions were mainly distributed in the central cities of the YRD with developed industry and transportation, such as Wuhu and Suzhou (Jiangsu), and in the northern cities with larger cultivated areas, such as Xuzhou and Yancheng. The uncertainty range of S/IVOCs emissions established in this study was −68%∼214%. Industrial process, industrial combustion, and on-road mobile were the sources with higher uncertainties of S/IVOCs emissions. A comprehensive S/IVOCs emission inventory established in this study can be used to estimate the emissions of S/IVOCs in 41 cities over the YRD region and can be applied to air quality models for a better understanding of the formation mechanism of SOA over the YRD region.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"100 ","pages":"Pages 186-195"},"PeriodicalIF":4.1,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143776854","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
Hydrogen adsorption on Ga-doped bilayer graphene: A DFT study 氢在掺ga双层石墨烯上的吸附:DFT研究
IF 4.1 2区 材料科学
Particuology Pub Date : 2025-03-24 DOI: 10.1016/j.partic.2025.03.009
Yunhua Lu , Zhengqing Zhan , Chao Zhang , Qingwei Zhang , Junan Zhang , Feng Zhang , Yanping Chen
{"title":"Hydrogen adsorption on Ga-doped bilayer graphene: A DFT study","authors":"Yunhua Lu ,&nbsp;Zhengqing Zhan ,&nbsp;Chao Zhang ,&nbsp;Qingwei Zhang ,&nbsp;Junan Zhang ,&nbsp;Feng Zhang ,&nbsp;Yanping Chen","doi":"10.1016/j.partic.2025.03.009","DOIUrl":"10.1016/j.partic.2025.03.009","url":null,"abstract":"<div><div>Hydrogen, as an environmentally friendly energy source, is pivotal in its storage methods for its development and effective utilization. Graphene boasts advantages such as high specific surface area, excellent electrical properties, and high tunability, making it highly promising for hydrogen storage applications. Compared to monolayer graphene, bilayer graphene exhibits a more easily controllable bandgap, showcasing its potential for hydrogen storage. Additionally, to further enhance the hydrogen adsorption capability of graphene-based substrates, doping methods are commonly employed to adjust their electrical properties. This study proposes a model for hydrogen adsorption on bilayer graphene to investigate its hydrogen storage capacity. Specifically, density functional theory (DFT) computational methods are utilized to study the adsorption of single and multiple hydrogen molecules on monolayer and bilayer graphene, with or without doping with gallium atoms. Furthermore, the underlying reasons for the enhanced hydrogen adsorption in gallium-doped bilayer graphene are systematically analyzed and elucidated. The research findings indicate that pristine graphene exhibits relatively low sensitivity to hydrogen gas, with adsorption energies of only −0.078 and −0.096 eV for monolayer graphene (MG) and bilayer graphene (BG), respectively. However, upon doping gallium atoms into MG and BG, the adsorption energy significantly increases by approximately 30.8 % and 54.1 %. For adsorbing 8 H<sub>2</sub>, with average adsorption energies reaching -0.102 eV and −0.163 eV, which is primarily due to the electron in the s orbital of H has been transferred to the d orbital of transition metal Ga. These results indicate that gallium-doped bilayer graphene holds great promise as a hydrogen storage material.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"100 ","pages":"Pages 103-115"},"PeriodicalIF":4.1,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143738856","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
Numerical study of granular flow impacting hemi-spherical structures on steep terrains by a two-phase model with μ(I) rheology closure 基于μ(I)流变闭合两相模型的陡坡上颗粒流对半球形结构影响的数值研究
IF 4.1 2区 材料科学
Particuology Pub Date : 2025-03-21 DOI: 10.1016/j.partic.2025.03.008
Kedi Yang , Yuxin Tian , Xiaoliang Wang , Qingquan Liu
{"title":"Numerical study of granular flow impacting hemi-spherical structures on steep terrains by a two-phase model with μ(I) rheology closure","authors":"Kedi Yang ,&nbsp;Yuxin Tian ,&nbsp;Xiaoliang Wang ,&nbsp;Qingquan Liu","doi":"10.1016/j.partic.2025.03.008","DOIUrl":"10.1016/j.partic.2025.03.008","url":null,"abstract":"<div><div>Granular flow is prevalent in natural disasters such as landslides and avalanches. Investigating the impact characteristics and load variations of granular flows on structures is vital for disaster prevention and mitigation. This study employs a three-dimensional continuum model combined with the Volume of Fluid method, treating the particle phase as a non-Newtonian fluid based on the <em>μ</em>(<em>I</em>) constitutive model. A numerical solver for non-Newtonian two-phase flow capable of describing granular flows on complex terrains has been implemented. Through simulations of a typical laboratory-scale three-dimensional granular column collapse problem, we present spreading processes and deposition distributions which agree with the experimental results, thereby validating the effectiveness of our numerical approach. Using this model, we examine the dynamic interactions between granular flows and single hemispherical obstacles on steep terrains. The predictions regarding depth-time curves at several critical probes and final deposition profiles demonstrate superior accuracy compared to previous forecasts based on depth-averaged models. Additionally, an analysis of the evolution of impact forces exerted by granular flows on obstacles reveals that shoulder obstacles can significantly mitigate impact forces within primary flow regions. We also give the plugging characteristics of the granular flow near the front of the obstacles. In contrast to traditional depth integration models, our methodology offers enhanced insights into three-dimensional flow dynamics and loading characteristics, providing valuable references for disaster prediction and assessment in practical engineering.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"100 ","pages":"Pages 116-127"},"PeriodicalIF":4.1,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143747511","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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