Article
Computer Science, Interdisciplinary Applications
Achyut Panchal, Suresh Menon
Summary: A hybrid EE-EL formulation is developed in this work for accurate and efficient computational modeling involving a transition between dense and dilute dispersed phase regimes. A smooth and dynamic transition criterion and conversion algorithm enable smooth transition between the two representations of the dispersed phase. The method's ability to dynamically transition from EE to EL and vice versa is evaluated in numerical tests and simulations.
JOURNAL OF COMPUTATIONAL PHYSICS
(2021)
Article
Computer Science, Interdisciplinary Applications
Javier Rivero-Rodriguez, Miguel Perez-Saborid, Benoit Scheid
Summary: The article discusses solving physical problems with partial differential equations in unknown domains using the Arbitrary Lagrangian-Eulerian (ALE) method, and introduces the Differential Boundary Arbitrary Lagrangian-Eulerian (DBALE) method, which is based on the boundary displacement satisfying a boundary partial differential equation, problem-independent, and leading to uniform mesh deformation.
JOURNAL OF COMPUTATIONAL PHYSICS
(2021)
Article
Mathematics, Interdisciplinary Applications
Daniel Shigueo Morikawa, Mitsuteru Asai
Summary: This work extends the corrected ALE-ISPH method to surface tension simulations. By making some small modifications, this method can effectively simulate surface tension phenomena. Validation and verification tests have shown the reliability of this method under a wide range of conditions.
COMPUTATIONAL PARTICLE MECHANICS
(2023)
Article
Chemistry, Multidisciplinary
Tehmina Ambreen, Arslan Saleem, Cheol Woo Park
Summary: This study investigates the heat transfer and pressure drop characteristics of nanofluids containing nonspherical nanoparticles, particularly multiwalled carbon nanotubes and graphene nanoplatelets. The results demonstrate that the Lagrangian-Eulerian approximation provides the most accurate convective heat transfer coefficient values under specific conditions.
Article
Computer Science, Software Engineering
Yitong Deng, Mengdi Wang, Xiangxin Kong, Shiying Xiong, Zangyueyang Xian, Bo Zhu
Summary: This research presents a novel meshfree method called MELP for simulating incompressible fluid on thin films and foams. The proposed method, utilizing a bi-layer particle structure, can simulate detailed flow and large surface deformation with high stability and efficiency. The study also introduces multi-MELP, a mechanism for physically-based interaction between multiple MELP systems, to simulate the non-manifold topological evolution of bubble clusters and foams.
ACM TRANSACTIONS ON GRAPHICS
(2022)
Review
Engineering, Mechanical
N. Matos, M. Gomes, V. Infante
Summary: This review study discusses various methods for soft body collision modeling, including mesh and mesh-free simulation models, as well as approaches such as Eulerian and Lagrangian methods. These methods play an important role in reducing development and testing costs and are significant for protecting aircraft, automobiles, etc.
ENGINEERING FAILURE ANALYSIS
(2023)
Article
Engineering, Chemical
Hossein Fatahian, Esmaeel Fatahian, Rasool Erfani
Summary: The square cyclone separator is an efficient device for separating high-temperature gas in CFB boilers. This study analyzed gas flow in a square cyclone and investigated the effects of various parameters using CFD. The Taguchi method and ANOVA were used to optimize the cyclone performance. The results showed that particle mass flow rate had the least impact, while inlet velocity had the most contribution to the cyclone performance.
Article
Mathematics, Applied
Vaclav Heidler, Ondrej Bublik, Ales Pecka, Jan Vimmr
Summary: This paper investigates the Eulerian-Lagrangian and Eulerian-Eulerian approaches for simulating the interaction between free surface flow and particles. The lattice Boltzmann method with direction-dependent stabilization is proposed to minimize artificial diffusion in particle transport, and the particulate immersed boundary method is used to ensure the interaction between the fluid and particles. The developed schemes are compared and validated against literature results for free surfaces flow with complex geometries.
JOURNAL OF COMPUTATIONAL AND APPLIED MATHEMATICS
(2021)
Article
Engineering, Chemical
Bijan Darbari, Mohammad Bagher Ayani
Summary: A two-phase numerical study of CuO-water nanofluid flow with consecutive baffles in a constant heat flux channel was conducted using a modified Lagrangian solver in OpenFOAM. It was found that increasing the baffle height ratio can improve the Nusselt number by up to 85%, but also increases nanoparticle deposition in the channel. Decreasing the baffle spacing ratio has similar effects, increasing the Nusselt number and deposition by about 34% and 17%, respectively. Furthermore, particle deposition on the baffles was significantly higher than on the walls of the channel.
JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS
(2023)
Article
Engineering, Multidisciplinary
Filip Ivancic, Maxim Solovchuk
Summary: An energy stable finite element scheme is developed within the ALE framework to simulate the dynamics of millimetric droplets in contact with solid surfaces. It is validated numerically and shown to accurately capture complex droplet dynamics, such as sliding and rolling, on non-homogeneous inclined surfaces while maintaining stability.
APPLIED MATHEMATICAL MODELLING
(2022)
Article
Engineering, Manufacturing
Abderrahmen Aridhi, Thomas Perard, Frederic Valiorgue, Cedric Courbon, Joel Rech, Alexandre Brosse, Mathieu Girinon, Bertrand Truffart, Habib Karaouni
Summary: The modeling of cutting processes is challenging due to the risk of mesh distortion caused by plastic strain and strain rate. The Arbitrary Eulerian-Lagrangian (ALE) formulation has been developed to overcome this issue. In this paper, the CEL and ALE approaches were compared to simulate orthogonal cutting, and it was found that both formulations produced similar results with CEL having a shorter computation time and easier simulation setup.
PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART B-JOURNAL OF ENGINEERING MANUFACTURE
(2022)
Article
Physics, Multidisciplinary
Adam Cheminet, Damien Geneste, Antoine Barlet, Yasar Ostovan, Tarek Chaabo, Valentina Valori, Paul Debue, Christophe Cuvier, Francois Daviaud, Jean-Marc Foucaut, Jean-Philippe Laval, Vincent Padilla, Cecile Wiertel-Gasquet, Berengere Dubrulle
Summary: In turbulent flow, time reversal symmetry is broken explicitly by viscosity and spontaneously broken in the inviscid limit. A study has shown the equivalence of two different local indicators of time irreversibility in turbulent Von Karman experiments, linking irreversibility with vortex interaction.
PHYSICAL REVIEW LETTERS
(2022)
Article
Multidisciplinary Sciences
Rohit Dahule, Abhishek Raghav, Adie Tri Hanindriyo, Kenta Hongo, Ryo Maezono, Emila Panda
Summary: The electronic structure and surface energy of monoclinic Cu2SnS3 have been computed using DFT, revealing surface distortion and characteristics of different terminated surfaces. The study shows that the (200) surface is more stable and exhibits metallic characteristics, unlike the semiconducting behavior of bulk CTS.
ADVANCED THEORY AND SIMULATIONS
(2021)
Article
Engineering, Marine
Souha Ajmi, Martial Boutet, Anne-Claire Bennis, Jean-Claude Dauvin, Jean-Philippe Pezy
Summary: This study uses numerical modeling to investigate the impact of offshore wind farm foundations on larval dispersion of benthic species. The results show that gravity-based foundations may act as stepping stones for larval settlement.
JOURNAL OF MARINE SCIENCE AND ENGINEERING
(2023)
Article
Thermodynamics
Jingtai Shi, Pikai Zhang, Yong Xu, Wanxing Ren, Huangwei Zhang
Summary: This study investigates the impact of particle concentration and size on the propagation of methane detonation wave in coal particle suspensions. It also examines the structure and coupling of hybrid detonation and the influence of coal particle surface reactions on gas chemistry. The findings are valuable for the prevention and suppression of methane/coal dust hybrid detonation.
COMBUSTION AND FLAME
(2023)
Article
Engineering, Environmental
Xin Ye, Minquan Chen, Wei Wang, Junhuang Shen, Junbin Wu, Wei Huang, Lishan Xiao, Xiangyu Lin, Zhi-Long Ye, Shaohua Chen
Summary: Utilizing the strong acidity of WAC wastewater, fluidized struvite crystallization technology offers a cost-effective solution for treating phosphate-rich wastewater, with higher P recovery rate and lower chemical consumption.
Review
Environmental Sciences
Muhammad Bilal Shakoor, Zhi-Long Ye, Shaohua Chen
Summary: Biochar has been intensively studied for its potential applications in agricultural and environmental fields, particularly in recovering nutrients from wastewater. Engineered biochar with enhanced properties has been developed for better adsorption potential of nutrients in wastewater, and various modification methods have been reviewed for improving its adsorption capacity. The future prospects of using engineered biochar for phosphate and ammonium recovery from wastewater are promising, indicating its potential for sustainable and cost-effective nutrient recovery.
SCIENCE OF THE TOTAL ENVIRONMENT
(2021)
Article
Environmental Sciences
Hualiang Feng, Wenlong Mao, Yenan Li, Xiaojun Wang, Shaohua Chen
Summary: The study characterized the organic matter in treating raw leachate and bio-treated leachate, finding that the initial pH had a greater impact on COD removal than the dosage of hydrogen peroxide. O-3-based AOP converted high molecular weight organics into low ones and preferentially degraded hydrophobic substances.
Article
Environmental Sciences
Chengliang Zhang, Xiaojun Wang, Lai Wei, Boguang Wang, Shaohua Chen
Summary: The study found that N2O emissions in landfill reservoirs are mainly from heterotrophic denitrification, with higher release under 0% and 21% oxygen concentrations. Significant differences in richness and diversity of denitrifying bacterial communities were observed in the simulated landfill.
ENVIRONMENT INTERNATIONAL
(2021)
Article
Environmental Sciences
Yufei Ji, Zhaoji Zhang, Yiling Zhuang, Rugang Liao, Zejun Zhou, Shaohua Chen
Summary: This study investigated the transformation of molecular composition and microbial community structure of shale gas-produced water (PW) during transportation and storage processes. The findings showed changes in the dissolved organic matter (DOM) saturation levels and microbial diversity from the gas-liquid separator to the storage tank. Furthermore, the shift in microbial community towards coexistence of anaerobes and aerobes highlights the importance of implementing efficient corrosion control strategies in shale gas facilities.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2021)
Article
Engineering, Environmental
Kun Wan, Shikan Zheng, Chengsong Ye, Dong Hu, Yiting Zhang, Haosha Dao, Shaohua Chen, Xin Yu
Summary: This study found that boiling water is more effective than chlorination and pasteurization in inactivating Escherichia coli and environmental bacteria. Boiling also removed a wider range of antibiotic resistance genes (ARGs) and mobile genetic elements compared to chlorination. Low-temperature heating and initial-stage chlorination led to the accumulation of extracellular ARGs, while higher temperature heating and prolonged chlorination time effectively removed both extracellular and intracellular ARGs. The results suggest that boiling can be an effective point-of-use approach to reducing bacterial ARGs in drinking water.
Article
Chemistry, Multidisciplinary
Xiaofeng Xu, Ruonan Li, Jinglin Chen, Jie Yang, Yukai Wu, Junrui Liu, You-gui Huang, Shaohua Chen, Xin Ye, Wei Wang
Summary: Researchers have improved the phosphate adsorption capacity of sevelamer hydrochloride in alkaline environments by modifying it with lanthanum oxalate. The modified adsorbent shows high adsorption capacity, rapid adsorption kinetics, and good durability in long-term applications.
Article
Environmental Sciences
Wenlong Mao, Ruili Yang, Huiqun Shi, Hualiang Feng, Shaohua Chen, Xiaojun Wang
Summary: Landfill leachate treatment processes tend to emit more N2O compared to domestic wastewater treatment. This discrepancy may be ascribed to leachate water characteristics such as high refractory COD, ammonium (NH4(+)) content, and salinity. The study found that intensive N2O emissions occur in the nitrifying tank due to the intensive aeration, and insufficient degradable organics are the key water parameter triggering intensive N2O emission. The presence of non-abundant functional bacteria, such as Flavobacterium and Nitrosomonas, dramatically influences N2O emissions.
SCIENCE OF THE TOTAL ENVIRONMENT
(2022)
Article
Engineering, Environmental
Zefang Chen, Xiaojun Wang, Hualiang Feng, Shaohua Chen, Junfeng Niu, Guanglan Di, David Kujawski, John C. Crittenden
Summary: In this study, a plausible primary pathway for electrochemical PFOA mineralization was proposed through experiments and simulations. The significance of valence band holes in PFOA mineralization was found to be previously underestimated. Additionally, a simplified kinetic model was developed to predict PFOA concentration profiles.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2022)
Article
Engineering, Environmental
Yenan Li, Zhi-Long Ye, Ruili Yang, Shaohua Chen
Summary: This study developed a method for synchronous recovery of nutrient ions from digestive slurry. The results showed that the method could efficiently recover phosphorus, sulfur, and other cationic nutrient ions. The presence of high electrolyte concentration in the product streams promoted the recovery efficiency of divalent cations and anions.
WATER SCIENCE AND TECHNOLOGY
(2022)
Article
Agriculture, Multidisciplinary
Xiancai Li, Liyuan Yao, Binghong Xiong, Yaodan Wu, Shaohua Chen, Zhifang Xu, Sheng-Xiang Qiu
Summary: Stilbenes isolated from Cajanus cajan exhibit broad-spectrum antifungal activity against Aspergillus flavus by increasing cell membrane permeability and decreasing fluidity. Further mechanistic studies revealed that stilbenes can cause cell membrane lysis and spore collapse. These findings suggest the potential applications of natural stilbenes as antifungal agents.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2022)
Article
Engineering, Chemical
Dongyuan Chu, Zhaoji Zhang, Zhi-long Ye, Hui Zhang, Xianzhi Meng, Xiangnong Chen, Yichuang Lin, Shaohua Chen
Summary: The study investigated DOM molecular transformations induced by three coexisting processes (anodic oxidation, active chlorine, and electrochemical Fenton-type) in electrochemical Fe2+/HClO system using various analytical techniques. It was found that aromatic compounds reacted differently with each process, resulting in the formation of different functional groups. The electrochemical Fenton-type process efficiently degraded non-chlorinated compounds, while chlorinated organic molecules remained. Preoxidation aimed at deconstructing aromatic moieties is proposed to prevent the generation of Cl-containing moieties and improve DOM mineralization efficiency.
SEPARATION AND PURIFICATION TECHNOLOGY
(2023)
Article
Engineering, Environmental
Hualiang Feng, Xinqing Liao, Ruili Yang, Shaohua Chen, Zhaoji Zhang, Jinsheng Tong, Jiajian Liu, Xiaojun Wang
Summary: In this study, the electrochemical advanced oxidation process (EAOP) was used to treat landfill leachate wastewater. The toxicities of the chlorinated byproducts generated during EAOP treatment were quantitatively assessed. The study found that active chlorine, chlorate, and perchlorate were the dominant chlorinated byproducts, with active chlorine being the most toxic. The settling process could spontaneously decompose the toxic active chlorine, and the use of a secondary bioreactor could reduce perchlorate and chlorate concentrations. It was also found that Pseudomonas and Thauera bacteria played key roles in the reduction of chlorate and perchlorate, respectively.
Article
Environmental Sciences
Lei Wang, Chengsong Ye, Bing Gao, Xiaojun Wang, Yaying Li, Kai Ding, Hu Li, Kexin Ren, Shaohua Chen, Wei Wang, Xin Ye
Summary: This study investigated the feasibility of using struvite as a slow-releasing N fertilizer and its mechanism for mitigating N2O emissions. During a 149-day field cultivation, struvite demonstrated comparable crop yields, with a 40.8-58.1% reduction in N2O emissions compared to commercial fertilizers. Struvite fertilization increased soil bacterial diversity and denitrification genes levels effectively, while decreasing nitrification genes contents. By satisfying soil N control and pH regulation, the use of struvite altered N-cycling related bacteria and ultimately mitigated N2O emissions.
JOURNAL OF ENVIRONMENTAL MANAGEMENT
(2023)
Article
Chemistry, Multidisciplinary
Liu Junrui, Chen Jinglin, Yang Jie, Xu Xiaofeng, Li Ruonan, Huang You-Gui, Chen Shaohua, Ye Xin, Wang Wei
Summary: In this study, cerium-doped jarosite was prepared and found to significantly enhance the phosphate adsorption capacity. The Ce-doped jarosite showed good pH stability and selectivity, maintaining high adsorption capacity even in the presence of competing anions. Further analysis revealed that the adsorption process may be a chemical adsorption process and the enhancement was achieved through the formation of Ce-O-P chemical bonds.
ACTA CHIMICA SINICA
(2022)
Correction
Materials Science, Multidisciplinary
A. D. Boccardo, M. Tong, S. B. Leen, D. Tourret, J. Segurado
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tao Li, Qing Hou, Jie-chao Cui, Jia-hui Yang, Ben Xu, Min Li, Jun Wang, Bao-qin Fu
Summary: This study investigates the thermal and defect properties of AlN using molecular dynamics simulation, and proposes a new method for selecting interatomic potentials, developing a new model. The developed model demonstrates high computational accuracy, providing an important tool for modeling thermal transport and defect evolution in AlN-based devices.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Shin-Pon Ju, Chao-Chuan Huang, Hsing-Yin Chen
Summary: Amorphous boron nitride (a-BN) is a promising ultralow-dielectric-constant material for interconnect isolation in integrated circuits. This study establishes a deep learning potential (DLP) for different forms of boron nitride and uses molecular dynamics simulations to investigate the mechanical behaviors of a-BN. The results reveal the structure-property relationships of a-BN, providing useful insights for integrating it in device applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. Salman, S. Schmauder
Summary: Shape memory polymer foams (SMPFs) are lightweight cellular materials that can recover their undeformed shape through external stimulation. Reinforcing the material with nano-clay filler improves its physical properties. Multiscale modeling techniques can be used to study the thermomechanical response of SMPFs and show good agreement with experimental results.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Laura Gueci, Francesco Ferrante, Marco Bertini, Chiara Nania, Dario Duca
Summary: This study investigates the acidity of 30 Bronsted sites in the beta-zeolite framework and compares three computational methods. The results show a wide range of deprotonation energy values, and the proposed best method provides accurate calculations.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
K. A. Lopes Lima, L. A. Ribeiro Junior
Summary: Advancements in nanomaterial synthesis and characterization have led to the discovery of new carbon allotropes, including biphenylene network (BPN). The study finds that BPN lattices with a single-atom vacancy exhibit higher CO2 adsorption energies than pristine BPN. Unlike other 2D carbon allotropes, BPN does not exhibit precise CO2 sensing and selectivity by altering its band structure configuration.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Jay Kumar Sharma, Arpita Dhamija, Anand Pal, Jagdish Kumar
Summary: In this study, the quaternary Heusler alloys LiAEFeSb were investigated for their crystal structure, electronic properties, and magnetic behavior. Density functional theory calculations revealed that LiSrFeSb and LiBaFeSb exhibit half-metallic band structure and 100% spin polarization, making them excellent choices for spintronic applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Roman A. Eremin, Innokentiy S. Humonen, Alexey A. Kazakov, Vladimir D. Lazarev, Anatoly P. Pushkarev, Semen A. Budennyy
Summary: Computational modeling of disordered crystal structures is essential for studying composition-structure-property relations. In this work, the effects of Cd and Zn substitutions on the structural stability of CsPbI3 were investigated using DFT calculations and GNN models. The study achieved accurate energy predictions for structures with high substitution contents, and the impact of data subsampling on prediction quality was comprehensively studied. Transfer learning routines were also tested, providing new perspectives for data-driven research of disordered materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Zhixin Sun, Hang Dong, Yaohui Yin, Ai Wang, Zhen Fan, Guangyong Jin, Chao Xin
Summary: In this study, the crystal structure, electronic structure, and optical properties of KH2PO4: KDP crystals under different pressures were investigated using the generalized gradient approximate. It was found that high pressure caused a phase transition in KDP and greatly increased the band gap. The results suggest that high pressure enhances the compactness of KDP and improves the laser damage threshold.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tingting Yu
Summary: This study presents atomistic simulations revealing that an increase in driving force may result in slower grain boundary movement and switches in the mode of grain boundary shear coupling migration. Shear coupling behavior is found to effectively alleviate stress and holds potential for stress relaxation and microstructure manipulation in materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Zhang, X. Q. Deng, Q. Jing, Z. S. Zhang
Summary: The electronic properties of C2N/antimonene van der Waals heterostructure are investigated using density functional theory. The results show that by applying horizontal strain, vertical strain, electric field, and interlayer twist, the electronic structure can be adjusted. Additionally, the band alignment and energy states of the heterostructure can be significantly changed by applying vertical strain on the twisted structure. These findings are important for controlling the electronic properties of heterostructures.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Chad E. Junkermeier, Evan Larmand, Jean-Charles Morais, Jedediah Kobebel, Kat Lavarez, R. Martin Adra, Jirui Yang, Valeria Aparicio Diaz, Ricardo Paupitz, George Psofogiannakis
Summary: This study investigates the adsorption properties of carbon dioxide (CO2), methane (CH4), and dihydrogen (H2) in carbophenes functionalized with different groups. The results show that carbophenes can be promising adsorbents for these gases, with high adsorption energies and low desorption temperatures. The design and combination of functional groups can further enhance their adsorption performance.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Borges, L. Huber, H. Zapolsky, R. Patte, G. Demange
Summary: Grain boundary structure is closely related to solute atom segregation, and machine learning can predict the segregation energy density. The study provides a fresh perspective on the relationship between grain boundary structure and segregation properties.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. R. Jones, L. T. W. Fey, I. J. Beyerlein
Summary: In this work, a three-dimensional ab-initio informed phase-field-dislocation dynamics model combined with Langevin dynamics is used to investigate glide mechanisms of edge and screw dislocations in Nb at finite temperatures. It is found that the screw dislocation changes its mode of glide at two distinct temperatures, which coincides with the thermal insensitivity and athermal behavior of Nb yield strengths.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Joshua A. Vita, Dallas R. Trinkle
Summary: This study introduces a new machine learning model framework that combines the simplicity of spline-based potentials with the flexibility of neural network architectures. The simplified version of the neural network potential can efficiently describe complex datasets and explore the boundary between classical and machine learning models. Using spline filters for encoding atomic environments results in interpretable embedding layers that can incorporate expected physical behaviors and improve interpretability through neural network modifications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
