Particuology最新文献_第8页

Effects of alginate inclusion on quality attributes and storage stability of gelatin oral pellets encapsulating ionic liquid salt of active pharmaceutical ingredient 海藻酸盐包封对活性药物成分离子液体盐包封明胶口服微丸质量特性及贮存稳定性的影响

IF 4.1 2区材料科学

Particuology Pub Date : 2025-06-25 DOI: 10.1016/j.partic.2025.06.008

Liu Han Ng, Wen Yang Goh, Kunn Hadinoto

{"title":"Effects of alginate inclusion on quality attributes and storage stability of gelatin oral pellets encapsulating ionic liquid salt of active pharmaceutical ingredient","authors":"Liu Han Ng, Wen Yang Goh, Kunn Hadinoto","doi":"10.1016/j.partic.2025.06.008","DOIUrl":"10.1016/j.partic.2025.06.008","url":null,"abstract":"<div><div>Ionic liquid (IL) salts of active pharmaceutical ingredients (API) represent promising formulations for poorly-soluble APIs as they eliminate polymorphism commonly associated with conventional API salts. Being highly viscous liquid, oral dosage formulation of API-ILs is challenging, necessitating immobilization onto particulate carriers, typically by spray-drying. This study developed an alternative oral dosage formulation of API-ILs by incorporating them into soft gelatin-alginate pellets, where the alginate’s role was to improve storage stability of hygroscopic and thermally-sensitive gelatin. Poorly-soluble ibuprofen (IBU) and 1-butyl-3-methylimidazolium (BMIM) was used as the model API-IL. The impacts of alginate inclusion at varying gelatin-to-alginate ratios on quality attributes of IBU-BMIM-loaded pellets were investigated. The evaluated attributes included physical appearance, IBU-BMIM payload, dosage uniformity, flowability, IBU-BMIM release, and IBU solubility enhancement. The results showed IBU-BMIM remained in its liquid-like amorphous form upon incorporation into the pellets, thereby preserving its solubility enhancement capability, albeit at a lower degree due to slower IBU-BMIM release upon alginate inclusion. Alginate inclusion also influenced the pellets’ physical appearance, thickness, flowability, and gelatin’s secondary structures, while having minimal impacts on payload and dosage uniformity. Importantly, the pellets remained stable after one-month of accelerated storage (40 °C and 75 % relative humidity) with minimal variations in their quality attributes.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"104 ","pages":"Pages 103-114"},"PeriodicalIF":4.1,"publicationDate":"2025-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144523998","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

Simulation of an intensive lab mixer for dry mixing of Li-ion cathode materials via the discrete element method 用离散元法模拟锂离子正极材料密集实验室混合器干混合

IF 4.1 2区材料科学

Particuology Pub Date : 2025-06-20 DOI: 10.1016/j.partic.2025.06.002

Clemens Lischka, Hermann Nirschl

引用次数: 0

A mechanical-thermal-chemical coupling discrete element method model for simulating hotspot generation and ignition in HMX-based explosives 基于机械-热-化学耦合的hmx炸药热区生成与点火模拟离散元方法模型

IF 4.1 2区材料科学

Particuology Pub Date : 2025-06-19 DOI: 10.1016/j.partic.2025.06.007

Kaiyuan Yang , Yang Zhou , Chunying Shen , Xizhong Chen , Luoxia Cao

{"title":"A mechanical-thermal-chemical coupling discrete element method model for simulating hotspot generation and ignition in HMX-based explosives","authors":"Kaiyuan Yang , Yang Zhou , Chunying Shen , Xizhong Chen , Luoxia Cao","doi":"10.1016/j.partic.2025.06.007","DOIUrl":"10.1016/j.partic.2025.06.007","url":null,"abstract":"<div><div>Polymer-bonded explosives (PBXs) are widely used in military applications due to their high energy density, but their safety under impact loading remains a critical concern due to hotspot-induced ignition risks. While existing experimental and continuum methods face limitations in capturing sub-millisecond mesoscale processes and discontinuous damage evolution, this study develops an integrated Discrete Element Method (DEM) framework integrating the Edinburgh Elasto-Plastic-Adhesive (EEPA) contact model with Arrhenius reaction kinetics, where mechanical energy dissipation deterministically drives thermal-chemical ignition. The framework successfully predicts hotspot generation and ignition thresholds in cyclotetramethylene tetranitramine (HMX) particle explosives under impact loading. The maximum temperatures of the cubic sample are consistent with the literature and the verification analysis of a Steven Test is aligned with an experiment in literature. Application to Spigot and Drop Tests reveals strain energy accumulation and damping dissipation as dominant ignition mechanisms, with chemical activation showing exponential dependence on mechanical heating. Compared to existing DEM studies focusing on single-physics processes, this work establishes a more comprehensive and better predictive tool for mapping mechanical loading conditions to ignition thresholds.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"104 ","pages":"Pages 68-87"},"PeriodicalIF":4.1,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144490956","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

Relation between molecular assembly and nucleation kinetics during 4-bromopyrazole nucleation 4-溴吡唑成核过程中分子组装与成核动力学的关系

IF 4.1 2区材料科学

Particuology Pub Date : 2025-06-17 DOI: 10.1016/j.partic.2025.06.006

Jixu Ni , Xiaowei Cheng , Mengwen Qu , Peizhou Li , Shiyu Sun , Baoshu Liu , Hua Sun

{"title":"Relation between molecular assembly and nucleation kinetics during 4-bromopyrazole nucleation","authors":"Jixu Ni , Xiaowei Cheng , Mengwen Qu , Peizhou Li , Shiyu Sun , Baoshu Liu , Hua Sun","doi":"10.1016/j.partic.2025.06.006","DOIUrl":"10.1016/j.partic.2025.06.006","url":null,"abstract":"<div><div>Nucleation is a critical stage during the crystallization process, determining the attributes of the crystalline products. Due to the complicated and microscopic characteristics of the molecular assembly process, the nucleation mechanism has not yet been fully comprehended. In this study, the molecular self-assembly of 4-bromopyrazole (BMPZ) in various solvents and its relation with nucleation kinetics were investigated by the experiment and molecule simulation. Firstly, Fourier transform infrared spectroscopy, nuclear magnetic resonance spectroscopy, and mass spectroscopy were employed to explore and determine the existed forms of BMPZ molecules in solution. It was unveiled that the BMPZ molecules assembly behavior showed an individual feature. Afterward, the nucleation kinetics was determined by statistical probability distribution method, and the parameters associated with the nucleation process were derived from classical nucleation theory, further associating with the nucleation kinetics. Solution chemistry, molecule simulation, and nucleation kinetics exposed that BMPZ assembly forms could act as the growth unit of the nucleation, and nucleation kinetics was chiefly governed by the interface-transfer process.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"104 ","pages":"Pages 17-27"},"PeriodicalIF":4.1,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144481705","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

Tabulation as a method to accelerate intraparticle models in DEM: Thermal conduction as an example 制表作为加速DEM中粒子内模型的方法：以热传导为例

IF 4.1 2区材料科学

Particuology Pub Date : 2025-06-16 DOI: 10.1016/j.partic.2025.06.004

Torben Bergold, Enric Illana-Mahiques, Viktor Scherer

引用次数: 0

Coarse grained CFD-DEM simulation of the convective cooling during the discharge process in spouted bed solar receivers 喷淋床太阳能接收器放电过程对流冷却的粗粒度CFD-DEM模拟

IF 4.1 2区材料科学

Particuology Pub Date : 2025-06-14 DOI: 10.1016/j.partic.2025.05.026

Arif Eren Özdemir , Görkem Külah , Murat Köksal

{"title":"Coarse grained CFD-DEM simulation of the convective cooling during the discharge process in spouted bed solar receivers","authors":"Arif Eren Özdemir , Görkem Külah , Murat Köksal","doi":"10.1016/j.partic.2025.05.026","DOIUrl":"10.1016/j.partic.2025.05.026","url":null,"abstract":"<div><div>One of the emerging applications of spouted beds is their utilization as thermal energy storage units in concentrated solar power systems (CSP). Computational Fluid Dynamics-Discrete Element Method (CFD-DEM) is one of the approaches to model multiphase flow reactors and gain insights into their behavior. Although several studies have used the CFD-DEM approach to investigate heat transfer in fluidized and spouted beds, research on CFD-DEM thermal modeling of spouted beds specifically as solar receivers in CSP systems remains limited. Therefore, the aim of this study is to evaluate the predictive capability of the CFD-DEM approach for modeling spouted bed thermal receivers and to gain insight into the hydrodynamic and thermal parameters that influence simulation results. An open-source program MFIX (Multiphase Flow with Interphase Exchanges) was used for model development. For model validation both cold and hot laboratory scale (15 cm cylindrical diameter, 60° conical angle) conical spouted beds were built and used in experiments. CFD-DEM simulations were carried out for Carbo HSP particles (<em>d</em><sub><em>p</em></sub> = 0.95 mm, <em>ρ</em><sub><em>p</em></sub> = 3630 kg/m<sup>3</sup>) at a static bed height of 100 mm. Throughout the study, the coarse-grained particle-DEM (CGP-DEM) method was used to reduce the computational time. The hydrodynamic simulation results indicate that gas-solid flow behavior in the spouted bed is well captured using both CGP-CFD-DEM and CFD-DEM approaches. The coarse-grained simulations of convective cooling during the discharge of a directly irradiated spouted bed with CarboHSP particles slightly underpredict the experimental cooling curve. Since the cooling curve is highly sensitive to wall boundary conditions, accurately determining these conditions is crucial for precise heat loss predictions. Furthermore, the coarse-grained particle diameter was found to have no significant effect on bed temperature.</div></div>","PeriodicalId":401,"journal":{"name":"Particuology","volume":"104 ","pages":"Pages 88-102"},"PeriodicalIF":4.1,"publicationDate":"2025-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144490958","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

Simulation of binder migration behavior and bridge network morphology in frozen sand mold additive manufacturing 冻砂模增材制造中粘结剂迁移行为及桥网形态模拟

IF 4.1 2区材料科学

Particuology Pub Date : 2025-06-14 DOI: 10.1016/j.partic.2025.06.005

Haoming Shi , Zhongde Shan , Haoqin Yang , Dandan Yan , Weifei Song

引用次数: 0

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 , Zhi Cao , Chen Li , Zhenhao Hu , Rui Li , Yang Li , 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 , Jian Liu , Shanshan Ru , Ping Wang , Jiamei Hao , 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

引用次数: 0