ParticuologyPub Date : 2025-07-16DOI: 10.1016/j.partic.2025.07.003
Michael Mitterlindner , Martin Niemann , Daniel Louw , Paul Kieckhefen , Christoph Goniva , Mohammadsadegh Salehi , Stefan Radl
{"title":"Advanced heat flux modeling in coarse-grained CFD-DEM simulations","authors":"Michael Mitterlindner , Martin Niemann , Daniel Louw , Paul Kieckhefen , Christoph Goniva , Mohammadsadegh Salehi , Stefan Radl","doi":"10.1016/j.partic.2025.07.003","DOIUrl":"10.1016/j.partic.2025.07.003","url":null,"abstract":"<div><div>Accurately predicting heat flux in coarse-grained CFD-DEM simulations is a significant challenge. Specifically, the rates of fluid-particle heat exchange, the effective thermal conductivity of a bed of particles, as well as radiative heat transfer rates are difficult to predict. By using a novel algorithm, we significantly improve the accuracy and stability of such simulations by using a heat exchange limiter. This limiter enables realistic predictions even at time steps that are three orders of magnitude larger than a typical fluid heat relaxation time. Additionally, view-factor-based corrections for radiative heat exchange computations are developed. These corrections ensure an effective thermal bed conductivity with less than 3 % error for a coarse-graining ratio of 10. The applicability of the P1 radiation model in coarse-grained settings is also examined, leading to recommendations for the CFD grid resolution to ensure accurate predictions. Our methods significantly enhance stability, accuracy, and computational efficiency, making coarse-grained CFD-DEM simulations more viable for industrial applications. These advancements enable more reliable modeling of high-temperature processes, accelerate optimization studies, and enable virtual equipment design of such processes.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"104 ","pages":"Pages 245-260"},"PeriodicalIF":4.1,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144714467","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}
ParticuologyPub Date : 2025-07-16DOI: 10.1016/j.partic.2025.07.005
Xiaolin Liu , Yijie Zhang , Yongwei Gao , Xuming Wang
{"title":"Theoretical study on aerosol deposition in a circular tube due to diffusion and thermophoresis in plug laminar flow neglecting coagulation","authors":"Xiaolin Liu , Yijie Zhang , Yongwei Gao , Xuming Wang","doi":"10.1016/j.partic.2025.07.005","DOIUrl":"10.1016/j.partic.2025.07.005","url":null,"abstract":"<div><div>Aerosol deposition from the plug laminar flow regime in a circular tube due to diffusion and thermophoresis is studied theoretically, and the aerosol concentration, mean concentration or deposition efficiency, and Sherwood number are calculated and analyzed by using the analytical solutions based on the detailed comparison with the previous studies. The results show that aerosol concentration distributions for both mechanisms of individual diffusion and combined consideration of diffusion and thermophoresis are symmetrical. However, the axial concentration for the case of diffusion alone is maximal, the maximal values for deposition parameter larger than zero, which appears in the region of non-dimensional radial coordinate from 0 to 1. The large influence of thermophoresis on aerosol mean concentration is found from the detailed comparison, and the bigger of the transport distance and the deposition parameter, the smaller of the aerosol mean concentration. The Sherwood number decreases with the increase of axial coordinate for deposition parameter equal and larger than zero, and the bigger of the deposition parameter, the larger of the deposition velocity.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"104 ","pages":"Pages 198-206"},"PeriodicalIF":4.1,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144685772","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}
{"title":"Multi-scale growth mechanism of pyrolytic carbon from acetylene by chemical vapor deposition in spouted bed environment","authors":"Palash Kumar Mollick , Debasis Sen , Mainak Roy , Ramani Venugopalan , Vishwanadh Bathula , K.V. Ravikanth , Kinshuk Dasgupta , Abhijit Ghosh , Joti Nath Sharma , Raghvendra Tewari","doi":"10.1016/j.partic.2025.07.002","DOIUrl":"10.1016/j.partic.2025.07.002","url":null,"abstract":"<div><div>The growth process of pyrolytic carbon (PyC) over zirconia microspheres was investigated at length scales starting from 10<sup>−10</sup> m to 10<sup>−6</sup> m using Transmission and Scanning Electron Microscopy, Raman spectroscopy, Small Angle X-ray and Neutron Scattering. The extent of multiphase reactions which evolved through the formation of nano-crystalline carbon have been studied here right from the formation of the disc shaped crystallites of about 3–4 nm in diameter to fused lumps comprising of spherical stacks ca. of 100 nm diameter. The observations have been correlated with the deposition conditions, which affect reaction mechanisms. Based on these observations, a plausible mechanism for the deposition of PyC coatings at different length scales has been proposed with a novel concept of role of thermal boundary layer adjacent to the deposition surface. Pore volume measurement further validated our proposed growth mechanism at a length scale of 10<sup>−6</sup> m. Analysis of residence time of the acetylene precursor within the solid bed of zirconia microspheres has shown to have great potential in exploring growth mechanism of multiphase reactions.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"104 ","pages":"Pages 207-216"},"PeriodicalIF":4.1,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144695070","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}
ParticuologyPub Date : 2025-07-05DOI: 10.1016/j.partic.2025.06.013
Jian Song, Zehua Lai, Jiaqing He
{"title":"Dynamic properties of granular materials with varying coefficients of uniformity under cyclic shear and constrained compression from DEM simulations","authors":"Jian Song, Zehua Lai, Jiaqing He","doi":"10.1016/j.partic.2025.06.013","DOIUrl":"10.1016/j.partic.2025.06.013","url":null,"abstract":"<div><div>Evaluation of dynamic soil properties under shear and compressional waves is an important concern in geotechnical earthquake engineering. In this work, the nonlinear strain-dependent behaviors of stiffness and damping properties of granular materials with different particle size distributions are studied using three-dimensional discrete element method. In particular, both nonlinear variations in shear and constrained modulus and associated damping ratios with strain are analyzed based on the simulations of cyclic triaxial and cyclic constrained compression tests. Micromechanical explorations on the influence of coefficient of uniformity (<em>C</em><sub><em>u</em></sub>) and the manner of cyclic loading are presented. The results indicate that the shear modulus exhibits a reduction relationship with shear strain in both triaxial compression and extension stages, whereas the constrained modulus only degrades during the extension stage. The damping ratio under cyclic triaxial loading is much larger than that under cyclic constrained compression. The dynamic nonlinearity under two types of cyclic loading is more pronounced with increasing <em>C</em><sub><em>u</em></sub>. The more significant modulus reduction with higher <em>C</em><sub><em>u</em></sub> correlates with a lower percentage of strong contact and a more heterogeneous distribution of strong contact normal forces. The increase in damping ratio with higher <em>C</em><sub><em>u</em></sub> is associated with a larger percentage of sliding contacts. The difference in damping ratio between cyclic triaxial and cyclic constrained compression tests is attributed to the different strain energy magnitudes that are required to the target shear and compression strain levels.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"104 ","pages":"Pages 153-164"},"PeriodicalIF":4.1,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144587780","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}
ParticuologyPub Date : 2025-07-05DOI: 10.1016/j.partic.2025.06.015
Ningning Zhang, Shuaishuai Zhang, Xinren Li, Zhen Li, Anning Zhou, Hong Wang, Rui Han
{"title":"Molecular structural characterization and model construction of residual carbon in coal gasification fine slag","authors":"Ningning Zhang, Shuaishuai Zhang, Xinren Li, Zhen Li, Anning Zhou, Hong Wang, Rui Han","doi":"10.1016/j.partic.2025.06.015","DOIUrl":"10.1016/j.partic.2025.06.015","url":null,"abstract":"<div><div>The residual carbon contained in coal gasification fine slag (CGFS-RC) is a valuable resource with great potential for application, and the elucidation of the macromolecular structural model of CGFS-RC is an important basis for its recovery and utilization. In this paper, CGFS-RC was comprehensively characterized by proximate, ultimate, FTIR, XRD, XPS, and HRTEM analyses, and the macromolecular geometric model of CGFS-RC was constructed and optimized using Materials Studio software. The results show that carbon atoms in CGFS-RC mainly exist in the form of aromatic carbons with a high percentage of 90.7 %, and the ring number of condensed aromatic rings is mainly 3–5. The aliphatic carbon side chain structure on the benzene ring is mainly dominated by cycloalkanes. Among the heteroatoms, oxygen atoms are mainly present in the form of ether-oxygen bonds, (phenolic) hydroxyl groups, carbonyl groups and carboxyl groups, while nitrogen atoms are mainly present in the form of pyrroles. The molecular formula of CGFS-RC can be expressed as C<sub>165</sub>H<sub>41</sub>O<sub>13</sub>N, and the density of its geometrical configuration was calculated to be 1.65 g/cm<sup>3</sup>. The XRD and FTIR simulation confirmed the reasonableness of the constructed model, and the electrostatic potential simulation revealed the hydrophilic properties of CGFS-RC at the molecular level. This study opened up the molecular structure analysis and modeling process of CGFS-RC, which can provide fundamental basis for the reagent design in the flotation recovery of CGFS-RC as well as the resource utilization of CGFS-RC.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"104 ","pages":"Pages 178-189"},"PeriodicalIF":4.1,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144597347","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}
ParticuologyPub Date : 2025-07-03DOI: 10.1016/j.partic.2025.06.012
Pengfei Zhao , Guangjian Ren , Junwei Guo , Fan Yang , Chenyang Zhou , Bo Zhang
{"title":"Bed density analysis and prediction of ternary dense medium fluidized bed for oil shale separation using machine learning modeling","authors":"Pengfei Zhao , Guangjian Ren , Junwei Guo , Fan Yang , Chenyang Zhou , Bo Zhang","doi":"10.1016/j.partic.2025.06.012","DOIUrl":"10.1016/j.partic.2025.06.012","url":null,"abstract":"<div><div>Efficient dry beneficiation of low-grade oil shale requires precise regulation of bed density in high-density gas–solid fluidized beds. This study develops a ternary dense-medium system comprising ferrosilicon powder, magnetite powder and oil shale particles, and investigates the coupling between medium composition, hydrodynamics and machine-learning-assisted density prediction. The results demonstrated that the ternary density regulation strategy significantly enhances fluidization uniformity and separation efficiency in the dry dense-medium fluidized bed. When the oil-shale mass fraction increases from 0 % to 20 %, the critical fluidization velocity rises from 12.54 to 14.08 cm/s, while the bed expansion ratio grows from 5.19 % to 8.83 %. Compared with the conventional binary medium, the ternary system lowers the mean bed density from 2.567 to 2.382 g cm<sup>−3</sup> and achieves the minimum density fluctuation (standard deviation, SD = 0.097) at an optimal oil-shale mass fraction of 8 %. A back-propagation neural network optimized by a genetic algorithm (GA-BP) using seven process features predicts bed density with correlation coefficient R = 0.979 and root-mean-square error (RMSE) of 0.049 on 167 test samples—an 18 % error reduction over the conventional BP model. The proposed ternary medium strategy and GA-BP predictor therefore offer a robust framework for stable, energy-efficient dry separation of oil shale.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"104 ","pages":"Pages 165-177"},"PeriodicalIF":4.1,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144587781","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}
ParticuologyPub Date : 2025-07-03DOI: 10.1016/j.partic.2025.06.014
Lukas R. Noll, Dominik Hense, Oliver I. Strube
{"title":"Formation and deposition of palladium particles via thermal decomposition of tetrakis(triphenylphosphine)palladium(0)","authors":"Lukas R. Noll, Dominik Hense, Oliver I. Strube","doi":"10.1016/j.partic.2025.06.014","DOIUrl":"10.1016/j.partic.2025.06.014","url":null,"abstract":"<div><div>In this study, a novel wet-chemical approach for formation and in situ deposition of monodisperse palladium particles via thermal decomposition of tetrakis(triphenylphosphine)palladium(0) is presented. These have a size of 532 ± 56 nm and can be produced in solution with subsequent gravimetric deposition on arbitrary support materials. A systematic approach was undertaken to understand the key decomposition parameters, including temperature, heating time, agglomeration time, and precursor concentration. Successful particle formation was achieved by applying temperatures from 40 to 80 °C for at least 1 h. The optimal temperature program for particle formation with high yield depends on the precursor concentration and varies between 1 and 18 h at 40–80 °C. Deeper insights into the interplay between the relevant process conditions were obtained via Design of Experiments using Box-Behnken Design and one-way Analysis of Variance (ANOVA). The obtained correlations between the experimental parameters demonstrate the complexity of the system and form the basis for further optimizations to potentially even use this system as a novel coating technique.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"104 ","pages":"Pages 190-197"},"PeriodicalIF":4.1,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144654633","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}
ParticuologyPub Date : 2025-06-27DOI: 10.1016/j.partic.2025.06.010
Wenhao Lian , Xueer Pan , Huping Wang , Nan Zhang , Jingxuan Yang , Kun Yang , Le Li , Zhongren Ba , Xiaogang Hao
{"title":"Integrating multi-scale mass transfer model with discrete-DAEM to simulate the coal pyrolysis in a novel conical-type downer pyrolyzer","authors":"Wenhao Lian , Xueer Pan , Huping Wang , Nan Zhang , Jingxuan Yang , Kun Yang , Le Li , Zhongren Ba , Xiaogang Hao","doi":"10.1016/j.partic.2025.06.010","DOIUrl":"10.1016/j.partic.2025.06.010","url":null,"abstract":"<div><div>The performance of a novel conical-type downer pyrolyzer is carefully evaluated via numerical simulation. The study explicitly accounts for mass transfer effects by using a multi-scale mass transfer model. To achieve simultaneous high precision and computational efficiency, an enhanced strategy for calculating the multi-scale mass transfer coefficient in heterogeneous phase reaction systems is proposed by treating mass transfer and reaction as independent processes. This strategy is coupled with a discrete distributed activation energy model formulated in the Arrhenius framework. A comprehensive analysis is performed to investigate the axial distributions of key parameters, including the average concentration of solid reactants (<em>X</em><sub><em>s</em></sub>), the volatile concentration on particle surfaces (<em>X</em><sub><em>sf</em></sub>), and the volatile concentration in the bulk gas phase (<em>X</em><sub><em>f</em></sub>) under varying pyrolysis temperatures, carrier gas velocities, and solid mass fluxes. The findings reveal that <em>X</em><sub><em>s</em></sub> and <em>X</em><sub><em>f</em></sub> exhibit intuitive, monotonic trends, while <em>X</em><sub><em>sf</em></sub> demonstrates a more complex behavior, increasing due to ongoing reactions yet decreasing with mass transfer proceeding. The simulation results verify the advantages of the conical-type downer pyrolyzer, which can achieve significantly higher volatile concentrations than conventional designs.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"104 ","pages":"Pages 128-138"},"PeriodicalIF":4.1,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144549184","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}
ParticuologyPub Date : 2025-06-27DOI: 10.1016/j.partic.2025.06.011
Muhammad Naveed , Sana Miraj Khan , Tariq Aziz , Tayyab Javed , Maida Salah Ud Din , Ayesha Saleem , Ayaz Ali Khan , Rania Ali El Hadi Mohamed , Fahad Al-Asmari , Fakhria A. Al-Joufi
{"title":"Investigating the enzymatic breakdown capability: A comparative study of Aeromonas caviae-derived enzymes in countering the toxicity of phenolic compounds via different approaches","authors":"Muhammad Naveed , Sana Miraj Khan , Tariq Aziz , Tayyab Javed , Maida Salah Ud Din , Ayesha Saleem , Ayaz Ali Khan , Rania Ali El Hadi Mohamed , Fahad Al-Asmari , Fakhria A. Al-Joufi","doi":"10.1016/j.partic.2025.06.011","DOIUrl":"10.1016/j.partic.2025.06.011","url":null,"abstract":"<div><div>Toxic aromatic compounds are widespread environmental pollutants posing significant ecological and health risks due to their persistence and toxicity. <em>Aeromonas caviae</em> is a promising microbial candidate for biodegradation owing to its diverse enzymatic arsenal. This study investigates the cooperative roles of two key enzymes from <em>A. caviae</em>, beta-ketoadipate enol-lactone hydrolase, which is involved in ring-opening hydrolysis, and muconate cycloisomerase, which catalyzes the isomerization of muconate intermediates, in degrading 15 selected toxic compounds using computational methods. Enzyme stability analysis via ExPASy ProtParam indicated an instability index below 40, confirming structural stability. Homology models were constructed and validated with high-quality scores. Molecular docking revealed Acenocoumarol as the compound with the highest binding affinity (−7.8 kcal/mol). Protein-ligand interaction analysis identified key residues involved in Pi-Pi and hydrogen bonding interactions critical for catalysis. Furthermore, a bioengineered hybrid enzyme model demonstrated improved binding precision and structural similarity to homologous proteins. These findings highlight the potential application of <em>A. caviae</em> enzymes in the bioremediation of toxic pollutants. Future experimental validation and enzyme engineering could further enhance their catalytic efficiency for sustainable environmental detoxification.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"104 ","pages":"Pages 115-127"},"PeriodicalIF":4.1,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144549186","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}
ParticuologyPub Date : 2025-06-26DOI: 10.1016/j.partic.2025.06.009
Yangyang Zhang, Wenjie Xu, Yongzhi Chen
{"title":"A GPU-based FVM–DEM coupling framework and its application on gas-liquid-solid three-phase flow","authors":"Yangyang Zhang, Wenjie Xu, Yongzhi Chen","doi":"10.1016/j.partic.2025.06.009","DOIUrl":"10.1016/j.partic.2025.06.009","url":null,"abstract":"<div><div>Gas-liquid-solid three-phase flow is common in various fields, making it crucial to accurately and efficiently describe its dynamic behaviors. To better perform the gas-liquid-solid three-phase simulations, a coupling code based on GPU named as CoSim-FVDEM is developed, which combines the finite volume method (FVM) and the discrete element method (DEM). This code encompasses unresolved, resolved and resolved-unresolved coupling methods, making it suitable for three-phase flow simulations involving solid particles of various sizes. A series of cases are conducted to validate the accuracy of the developed coupling algorithm, including complex dam breach flow, water entry test of a single sphere and multi-sphere within rotating roller. Finally, a gas-liquid-solid three-phase flow numerical experiment is performed, which involves the bi-disperse granular systems in a rotating roller. Base on the numerical results, the dynamic behaviors of the three-phase flow are analyzed and the computational efficiency is evaluated. The results indicate that the developed coupling code can better be used for the dynamic analysis of large-scale gas-liquid-solid three-phase flow.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"104 ","pages":"Pages 139-152"},"PeriodicalIF":4.1,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144549185","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}