Review
Engineering, Chemical
Alberto Di Renzo, Erasmo S. Napolitano, Francesco P. Di Maio
Summary: In the past decade, the application of CFD-DEM for fluidized beds has expanded from small, lab-scale units to larger scale systems, benefiting greatly from coarse graining methods. By introducing coarse graining procedures based on different physical backgrounds, the number of particles that can be simulated has increased, covering pilot-scale and industrially relevant systems. The review discusses scaling for contact forces, hydrodynamic forces, and cohesive forces, quantifying computational savings in terms of coarse graining degree and presenting recent applications and future directions in the field.
Article
Pharmacology & Pharmacy
Xiaoyu Liu, Mostafa Sulaiman, Jari Kolehmainen, Ali Ozel, Sankaran Sundaresan
Summary: This study evaluated the effectiveness of two coarse-grained CFD-DEM approaches in drug delivery via dry powder inhalers, finding that the representative particle approach can approximate CFD-DEM results with reasonable accuracies.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2021)
Article
Engineering, Multidisciplinary
Bin Zhang, Yiming Huang, Tingting Zhao
Summary: This paper analyzed existing coarse graining techniques, proposed correct scaling rules, and tested the accuracy of the coarse graining system through multiple simulations. The results show that scaling rules based on exact scaling laws are effective.
CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES
(2021)
Article
Mathematics, Interdisciplinary Applications
Moris Kalderon, Edward Smith, Catherine O'Sullivan
Summary: The discrete element method (DEM) is a well-established approach for studying granular materials in various fields of application, where each granular particle is modeled individually. Different coarse-graining methods have been proposed and reviewed in this work, with two novel porosity coarse-graining strategies being introduced and compared with existing methods. These methods are validated for accuracy and computational cost, providing users with options to adjust between accuracy and computational time.
COMPUTATIONAL PARTICLE MECHANICS
(2022)
Article
Engineering, Environmental
Motoaki Saruwatari, Hideya Nakamura
Summary: The modified coarse-grained method for granular shear flow (M-CGSF) proposed a new coarse-graining method to simulate particle behavior and heat transfer in a rotary kiln reactor. Verification tests confirmed the effectiveness of M-CGSF in coarse-grained DEM simulations with conductive heat transfer in a rotary kiln, showcasing its potential for manufacturing scale simulations.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Engineering, Chemical
V. Brandt, J. Grabowski, N. Jurtz, M. Kraume, H. Kruggel-Emden
Summary: DEM-CFD is computationally demanding and limited to lab-scale systems, so coarse-graining approaches are used to summarize particles. This study compares force scaling models in different beds to eliminate influences and identifies optimal scaling rules based on physical parameters. It also analyzes fluidized beds to determine the suitability of scaling models for systems governed by both contact and hydrodynamic forces, providing recommendations for future simulations of industrial-scale particle systems.
Article
Engineering, Chemical
Suranita Kanjilal, Simon Schneiderbauer
Summary: The study focuses on numerical modeling of mixing and transport of lumpy materials using the discrete element method (DEM). By introducing a variable coarse grain ratio, faster computation can be achieved compared to traditional coarse graining, providing more flexibility in reducing the number of particles. Implementation of a correction parameter to address the violation of geometrical similarity resulted from this method leads to fairly good agreement between the revision model, reference DEM simulations, and experimental data.
Article
Engineering, Chemical
Kaiwei Chu, Yanxing Chen, Li Ji, Zongqing Zhou, Aibing Yu, Jiang Chen
Summary: This study presents a numerical investigation of gas-solid flow in a gas cyclone using a coarse-grained combined Discrete Element Method (DEM) and Computational Fluid Dynamics (CFD) model. The results demonstrate that the model captures the typical flow features in a gas cyclone and highlights the importance of including the van der Waals force for accurate separation efficiency prediction.
CHEMICAL ENGINEERING SCIENCE
(2022)
Article
Engineering, Chemical
Hanqiao Che, Dominik Werner, Jonathan Seville, Tzany Kokalova Wheldon, Kit Windows-Yule
Summary: Computational Fluid Dynamics coupled with Discrete Element Method (CFD-DEM) is a commonly used numerical method for gas-solid flow modeling. Coarse-graining (CG) approaches can reduce the number of particles while maintaining system dynamics. This paper evaluates three typical CG methods for simulating a bubbling fluidized bed and finds that the CG simulation fails when the size ratio between the chamber and particles decreases to approximately 20. It also shows that the specific CG approach for interparticle contact parameters does not substantially affect the simulation results across a wide range of CG factors.
Article
Engineering, Chemical
Bangyu Fan, Fujian Li, Yanyan Cheng, Zhongzhi Wang, Nian Zhang, Qingrong Wu, Lu Bai, Xiangping Zhang
Summary: The separation of rare earth elements has been a challenge due to their chemical and physical similarities. A new method using magnetic field-enhanced crystallization has been developed to efficiently separate these elements at room temperature and pressure.
SEPARATION AND PURIFICATION TECHNOLOGY
(2022)
Article
Engineering, Chemical
M. J. A. de Munck, E. A. J. F. Peters, J. A. M. Kuipers
Summary: Computational Fluid Dynamics - Discrete Element Method (CFD-DEM) is widely used for heat transfer modeling in gas-solid fluidized beds. This study introduces a technique of coarse-grained CFD-DEM to overcome computational limitations and simulate larger fluidized beds. A scaling law commonly used for coarse-graining hydrodynamics is generalized to gas-solid heat transfer. The approach is successfully tested for different gas velocities, providing accurate predictions of particle temperatures and Nusselt numbers.
CHEMICAL ENGINEERING SCIENCE
(2023)
Article
Engineering, Chemical
M. J. A. de Munck, J. B. van Gelder, E. A. J. F. Peters, J. A. M. Kuipers
Summary: Computational Fluid Dynamics-Discrete Element Method (CFD-DEM) is a numerical tool used for detailed fluidized bed studies. To overcome its computational expense, coarse-graining techniques have been developed. In this study, we compared the effectiveness of different coarse-graining scaling laws in characterizing the original system. We also demonstrated the usefulness of a continuous two-way smoothing function in achieving grid-independent solutions in CFD-DEM simulations.
CHEMICAL ENGINEERING SCIENCE
(2023)
Article
Biochemistry & Molecular Biology
Andrew P. Latham, Bin Zhang
Summary: This study provides a critical review of existing coarse-grained force fields for disordered proteins and discusses the challenges in their application to folded proteins. It proposes an optimization strategy to improve the transferability of computer models across different protein types.
CURRENT OPINION IN STRUCTURAL BIOLOGY
(2022)
Article
Engineering, Multidisciplinary
Son Pham-Ba, Jean-Francois Molinari
Summary: The use of molecular dynamics (MD) simulations and the discrete element method (DEM) can unravel the atomistic origins of adhesive wear. MD simulations have a high computational cost and are limited to a narrow time and length scale, while DEM can reduce the computational cost and have larger particle diameters and system sizes. Single asperity wear simulations performed with MD can be successfully reproduced with DEM, validating the coarse-graining procedure. DEM allows for more complex simulations and reaching scales inaccessible to MD in the context of adhesive wear.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2022)
Article
Mathematics, Interdisciplinary Applications
M. Constant, N. Coppin, F. Dubois, V. Vidal, V Legat, J. Lambrechts
Summary: This paper focuses on an unresolved model for simulating air invasion in immersed granular flows without interface reconstruction. Experiments in ethanol were conducted to observe gas invasion paths and calibrate the numerical multiscale model. The study combines fine-scale computation of grain movements and coarse-scale computation of fluid flow, using a phase indicator function to differentiate between gas and liquid constituting the fluid.
COMPUTATIONAL PARTICLE MECHANICS
(2021)
Review
Engineering, Chemical
Alberto Di Renzo, Erasmo S. Napolitano, Francesco P. Di Maio
Summary: In the past decade, the application of CFD-DEM for fluidized beds has expanded from small, lab-scale units to larger scale systems, benefiting greatly from coarse graining methods. By introducing coarse graining procedures based on different physical backgrounds, the number of particles that can be simulated has increased, covering pilot-scale and industrially relevant systems. The review discusses scaling for contact forces, hydrodynamic forces, and cohesive forces, quantifying computational savings in terms of coarse graining degree and presenting recent applications and future directions in the field.
Article
Engineering, Chemical
Francesca Orsola Alfano, Alberto Di Renzo, Francesco Paolo Di Maio, Mojtaba Ghadiri
Summary: Triboelectric charging has a significant impact on bulk powder flow behavior, especially in pharmaceutical particles; the charge-to-surface area ratio is close to equilibrium value for different materials; aerodynamic dispersion shows great potential for inducing triboelectric charge transfer.
Editorial Material
Engineering, Chemical
Alberto Di Renzo, Fabrizio Scala, Stefan Heinrich
Article
Engineering, Chemical
Francesca Orsola Alfano, Andrea Benassi, Roberto Gaspari, Alberto Di Renzo, Francesco Paolo Di Maio
Summary: Fine particle lift and aerodispersion play crucial roles in delivering active pharmaceutical ingredient (API) powder to patient lungs. Computational fluid dynamics-discrete element method (DEM) simulations are used to characterize the flow field of air and API-coated carrier particles in a swirl-based DPI geometry, providing valuable insights into microscopic mechanisms.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2021)
Article
Engineering, Chemical
F. O. Alfano, F. P. Di Maio, A. Di Renzo
Summary: The performance of dry powder inhalers depends on the optimal combination of drug research and device design. Coating larger carrier particles to improve flowability is a common solution to overcome the challenges of API's poor flowability. High loading on the carrier particles increases the likelihood of insufficient deagglomeration or reagglomeration. Advanced CFD-DEM simulations were used to investigate API deaggregation in a swirl-based DPI with different carrier particles. The results show that highly loaded salbutamol is delivered more effectively.
Article
Engineering, Chemical
Francesca Orsola Alfano, Alberto Di Renzo, Roberto Gaspari, Andrea Benassi, Francesco Paolo Di Maio
Summary: Powder deaggregation is crucial for drug effectiveness in Dry Powder Inhalers (DPI) with carrier-based formulations. This study uses DEM simulation to investigate the detachment of fine and cohesive API particles. The results are analyzed using an analytical model and compared to commercial devices.
Article
Engineering, Chemical
Francesca Orsola Alfano, Martin Sommerfeld, Francesco Paolo Di Maio, Alberto Di Renzo
Summary: This study analyzed the dispersion and discharge process of particles in carrier-based dry powder inhalers using discrete element method simulations. The simulations focused on the solid phase interactions and provided a mapping of particle-wall collisions and the tracking of particle paths until discharge. The research is valuable for understanding the interactions between particles inside the capsule and their impact on the discharge process.
ADVANCED POWDER TECHNOLOGY
(2022)
Article
Engineering, Chemical
Yunfei Yu, Xue Yang, Chenchen Zhang, Jie Chen, Wei Lin, Jianqiang Meng
Summary: This study reports an environmentally friendly and simple approach for preparing double-network (DN) ion gel membranes with high strength and excellent gas separation performance. By optimizing crosslinking density, mass ratio, and the type and content of free ionic liquid, the mechanical and gas separation properties of the DN membrane are improved.
SEPARATION AND PURIFICATION TECHNOLOGY
(2024)
Article
Engineering, Chemical
Si-qi Jiang, Qiang Gao, Xi-guang Li, Chao-zhu Deng, Jun Qiu, Xiang-nan Zhu
Summary: A dual-strengthening pretreatment method is proposed to remove PVDF more efficiently and enhance the leaching of LiCoO2. Experimental results show that dual-strengthening pretreatment can effectively remove PVDF and significantly improve the leaching efficiency compared to single pretreatment methods.
SEPARATION AND PURIFICATION TECHNOLOGY
(2024)
Article
Engineering, Chemical
Zengchi Hu, Xiaoyu Wang, Xiaohui Zhang, Xue Li, Jiangbin Xia
Summary: The rapid fabrication of high-performance composite membranes based on CMPs using simple and low-cost methods is challenging. In this study, three CMPs-based composite membranes were rapidly fabricated with adjustable size using unidirectional diffusion synthesis. The microstructural design enhanced the rejection rates of the membranes and they showed strong hydrolytic resistance, thermal stability, and acid-base resistance. Electrostatic adsorption and the adjustable microstructures significantly varied the repellence of the membranes to different charged molecules.
SEPARATION AND PURIFICATION TECHNOLOGY
(2024)
Article
Engineering, Chemical
Farzaneh Rouhani, Matineh Ayedi, Nasser Safari
Summary: Introducing defects into porous metal-organic frameworks is important for improving their adsorption performance. Quasi-MOFs, an underutilized variant of large-scale, fundamentally deficient MOFs, have been found to have substantial amounts of unsaturated metal sites to offset the drawbacks of MOFs. In this study, a quasi-MOF was produced using a water-stable MOF and demonstrated significantly improved phosphate adsorption capability due to the presence of defect sites.
SEPARATION AND PURIFICATION TECHNOLOGY
(2024)
Article
Engineering, Chemical
Valentin Reungoat, Morad Chadni, Louis M. M. Mouterde, Fanny Brunissen, Florent Allais, Helene Ducatel, Irina Ioannou
Summary: This study focuses on the recovery of sinapic acid using liquid-liquid extraction assisted by a hollow fiber membrane contactor from an aqueous feed obtained through the hydrolysis of mustard bran. The screening of solvents of different chemical nature showed that all tested solvents had an extraction efficiency of more than 80% for pH < 5. Four solvents were selected for use in the hollow fiber membrane contactor, and the volatile solvents showed higher mass transfer coefficients compared to non-volatile solvents. The extraction efficiency was intensified by increasing the initial concentration of sinapic acid and the feed-to-solvent ratio. CPME was found to have optimal recovery efficiency at a phase ratio of 8:1, yielding 0.9 g of sinapic acid per liter of CPME used.
SEPARATION AND PURIFICATION TECHNOLOGY
(2024)
Article
Engineering, Chemical
Takahiro Sakamoto, Takafumi Hanada, Hayate Sato, Mayu Kamisono, Masahiro Goto
Summary: The emergence of the battery society has led to a high demand for battery metals, resulting in a strain on their supply. This study introduces a novel technique using a hydrophobic deep eutectic solvent (DES) for leaching and recovering battery metals from low-grade nickel laterite ores. The DES enables selective leaching and recovery of the metals, offering a promising pathway for the extraction of critical battery metals.
SEPARATION AND PURIFICATION TECHNOLOGY
(2024)
Article
Engineering, Chemical
Rongrong He, Jiarui Chen, Chunyao Zhang, Dan Lu, Lin Zhang, Tao He
Summary: Researcher has developed a method to quantify the charge density in nanofiltration (NF) membrane separation layer and applied it in NF membranes that can separate Mg2+ and Li+. The results showed that overcompensated amine groups played a major role, and there was a linear relationship between charge density and coating bi-layers or PAH layers.
SEPARATION AND PURIFICATION TECHNOLOGY
(2024)
Article
Engineering, Chemical
Zhijian Zhang, Min Chen, Zhe Lin, Zhichao Yang, Yafeng Du, Zhihui Chen, Zhenhao Yang, Kongyin Zhao, Ligang Lin
Summary: Membrane technology plays an important role in molecular/ion separation processes, but faces challenges such as membrane fouling. This study introduces a new ion-crosslinking method to fabricate copper alginate hydrogel membranes with improved mechanical strength and antimicrobial capabilities. The membranes exhibit excellent separation performance and enhanced long-term molecule/ion separation through improved anti-swelling properties. Molecular dynamics simulations and life cycle analysis highlight the pore structure and environmental friendliness of the hydrogel membranes. These findings provide valuable insights for developing sustainable hydrogel membranes with stable performance and high separation efficiency.
SEPARATION AND PURIFICATION TECHNOLOGY
(2024)
Article
Engineering, Chemical
Dongmei Liu, Aiying Guo, Yanling Qi, Zhixin Ji, Hongjuan Li, Zhiwei Zhang, Xinyue Zhang, Kunze Wu, Aijun Cai
Summary: In this study, a stable magnetic Mg/Mn-layered double oxide-doped biochar composite (MgMnLDO-MBC) was prepared and successfully used for the removal of antibiotics and bacteria from wastewater. The composite exhibited enhanced surface areas, adsorption sites, and free radicals, leading to improved catalytic activity. The effects of different factors on the removal efficiency were evaluated, and the composite showed good reusability.
SEPARATION AND PURIFICATION TECHNOLOGY
(2024)
Article
Engineering, Chemical
Feng Wang, Zhaoyong Bian, Yaru Zhang, Wenchao Yu, Qiang Zhang, Hui Wang
Summary: In this study, a nanofibrous layered structure of Ff-Ti3C2Tx-Co3O4 was prepared by self-assembling nanofibrous Co3O4 with lamellar fluorine-free MXene (Ff-Ti3C2Tx). The Ff-Ti3C2Tx-Co3O4 exhibited excellent catalytic activity for degradation, resistant to ionic interference, and maintained high removal efficiency of sulfamethoxazole (SMX) in municipal wastewater. The rapid SMX degradation involved fast electron transfer in redox cycles with PMS and the generation of 1O2 via PMS ->center dot O2 -> 1O2. This work provides new insights into antibiotic degradation mechanisms and electron transfer based on PMS activation.
SEPARATION AND PURIFICATION TECHNOLOGY
(2024)
Article
Engineering, Chemical
Weipeng He, Jiacheng Luo, Yujie Wu, Tianhao Luo, Chen Tang
Summary: This study comparatively evaluated the role of cationic, anionic, and nonionic polyacrylamides (PAMs) in ballasted flocculation of clay suspensions under different aluminum sulfate (AS) coagulant dosages. The selection of PAMs and AS dosage had a significant influence on the size and shear resistance of ballasted floc aggregates.
SEPARATION AND PURIFICATION TECHNOLOGY
(2024)
Article
Engineering, Chemical
Lixian Wang, Lizhi Zhao, Didi Si, Zhixin Li, Huiqin An, Hui Ye, Qingping Xin, Hong Li, Yuzhong Zhang
Summary: Metalloporphyrin-based nanozymes integrated with poly (vinylidene fluoride) membrane show high catalytic activity and reusability for the decolorization of Congo Red dye in continuous flow process.
SEPARATION AND PURIFICATION TECHNOLOGY
(2024)
Article
Engineering, Chemical
Yongfei Ma, Chenyu Zeng, Yongzhen Ding, Jiayi Tang, Ondrej Masek, Zhikang Deng, Rui Mu, Zulin Zhang
Summary: In this study, sludge-derived biochar (SBC) was functionalized with various iron salts to enhance its adsorption ability for sulfamethoxazole (SMX) and magnetic collection performance. Ball milling was further employed to treat the optimal iron salt functionalized SBC (MSBC), resulting in ball milled SBC (BMSBC) with improved adsorption performance for SMX. The dominant driving mechanism for SMX adsorption onto BMSBC was confirmed to be multiple physicochemical forces, including 7C-7C conjugation, pore filling, H-bonding, Fe-O complexation, and electrostatic interactions. BMSBC exhibited favorable adsorption ability for SMX in actual waters and could be easily collected within 1 min due to its magnetic sensitivity.
SEPARATION AND PURIFICATION TECHNOLOGY
(2024)
Article
Engineering, Chemical
Jinglin Tan, Xiaohui Mao, Wenjihao Hu, Hongbo Zeng
Summary: This study investigates the influence of PDMS chain architectures on surface properties and reveals that PDMS coatings with looped structures exhibit superior hydrophobicity, self-cleaning, and water sliding compared to coatings with linear structures. Additionally, both looped and linear PDMS coated stainless steel mesh/polyester fibers show efficient separation of oil/water mixture.
SEPARATION AND PURIFICATION TECHNOLOGY
(2024)
Article
Engineering, Chemical
Wei-Liang Chen, Chih-Chia Cheng, Chien-Hsing Lu, Jem-Kun Chen
Summary: This study designs a novel sandwich-structured capacitor that reduces the absorption time of pollutants using dielectrophoresis force. By coating graphene oxide on polystyrene microspheres as adsorbents and encapsulating them within the capacitor, the adsorption rate is significantly enhanced. Additionally, frequency manipulation allows for the recycling of adsorbents and concentration of dyes, minimizing secondary pollution.
SEPARATION AND PURIFICATION TECHNOLOGY
(2024)