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Finding stable multi-component materials by combining cluster expansion and crystal structure predictions

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npj Computational Materials 2023年第1期9卷 2137-2146页

作者： Adam Carlsson Johanna rosen Martin Dahlqvist Materials Design Department of PhysicsChemistryand Biology(IFM)Linköping UniversitySE-58183 LinköpingSweden

A desired prerequisite when performing a quantum mechanical calculation is to have an initial idea of the atomic positions within an approximate crystal *** atomic positions combined should result in a system located in,or close to,an energy ***,designing low-energy structures may be a challenging task when prior knowledge is scarce,specifically for large multi-component systems where the degrees of freedom are close to *** this paper,we propose a method for identification of low-energy crystal structures within multi-component systems by combining cluster expansion and crystal structure predictions with density-functional theory *** structure prediction searches are applied to the Mo_(2)AlB_(2) and Sc2AlB_(2) ternary systems to identify candidate structures,which are subsequently used to explore the quaternary(pseudo-binary)(Mo_(x)Sc_(1–x))2AlB_(2) system through the cluster expansion formalism utilizing the ground-state search ***,we show that utilizing low-energy structures found within the cluster expansion ground-state search as seed structures within crystal structure predictions of(Mo_(x)Sc_(1–x))2AlB_(2) can significantly reduce the computational *** this combined approach,we not only correctly identified the recently discovered Mo_(4/3)Sc_(2/3)AlB_(2) i-MAB phase,comprised of in-plane chemical ordering of Mo and Sc and with Al in a Kagomélattice,but also predict additional low-energy structures at various *** result demonstrates that combining crystal structure prediction with cluster expansion provides a path for identifying low-energy crystal structures in multi-component systems by employing the strengths from both frameworks.

关键词： structure cluster crystal

Simulation of 3D Porous Media Flows with Application to Polymer Electrolyte Fuel Cells

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Communications in Computational Physics 2013年第3期13卷 851-866页

作者： n.I.Prasianakis T.rosen J.Kang J.Eller J.Mantzaras F.n.Buchi Combustion Research Laboratory Paul Scherrer InstituteVilligen PSI 5232Switzerland Electrochemistry Laboratory Paul Scherrer InstituteVilligen PSI 5232Switzerland Linne FLOW Centre KTH MechanicsSE-10044 StockholmSweden

A 3D lattice Boltzmann(LB)model with twenty-seven discrete velocities is presented and used for the simulation of three-dimensional porous media *** accuracy in combination with the half-way bounce back boundary condition is *** properties of the gas diffusion layers that are used in polymer electrolyte fuel cells can be determined with this *** in samples that have been obtained via X-ray tomographic microscopy,allows to estimate the values of permeability and relative effective ***,the computational LB results are compared with the results of other numerical tools,as well as with experimental values.

关键词： Porous media GDLs lattice Boltzmann fuel cells fluid dynamics

Pseudocapacitive Heteroatom-Doped Carbon Cathode for Aluminum-Ion Batteries with Ultrahigh Reversible Stability

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Energy & Environmental Materials 2024年第5期7卷 150-159页

作者： Jiahui Li Jehad KEl-Demellawi Guan Sheng Jonas Björk Fanshuai Zeng Jie Zhou Xiaxia Liao Junwei Wu Johanna rosen Xingjun Liu Husam n.Alshareef Shaobo Tu School of Physics and Materials Science Nanchang University999 Xuefu RoadHonggutan DistrictNanchang 330031China School of Materials Science and Engineering and Institute of Materials Genome and Big DataHarbin Institute of TechnologyShenzhen 518055China KAUST Upstream Research Center(KURC) EXPEC-ARCSaudi AramcoThuwal 23955Saudi Arabia Materials Design Division Department of PhysicsChemistry and Biology(IFM)Linköping UniversitySE-58183LinköpingSweden Physical Science and Engineering(PSE)Division King Abdullah University of Science and TechnologyThuwal 23955Saudi Arabia

Aluminum(Al)-ion batteries have emerged as a potential alternative to conventional ion batteries that rely on less abundant and costly materials like ***,given the nascent stage of advancement in Al-ion batteries(AIBs),attaining electrode materials that can leverage both intercalation capacity and structural stability remains ***,we demonstrate a C3n4-derived layered n,S heteroatom-doped carbon,obtained at different pyrolysis temperatures,as a cathode material for AIBs,encompassing the diffusion-controlled intercalation and surface-induced capacity with ultrahigh *** developed layered n,S-doped corbon(n,S-C)cathode,synthesized at 900℃,delivers a specific capacity of 330 mAhg^(-1)with a relatively high coulombic efficiency of~85%after 500 cycles under a current density of 0.5 A g^(-1).Owing to its reinforced adsorption capability and enlarged interlayer spacing by doping n and S heteroatoms,the n,S-C900 cathode demonstrates outstanding energy storage capacity with excellent rate performance(61 mAhg^(-1)at 20 A g^(-1))and ultrahigh reversibility(90 mAhg^(-1)at 5Ag^(-1)after 10000cycles).

关键词： 2D carbon adsorption energy heteroatoms-doping high capacity long cycling life

Fundamentals and application in phytoremediation of an efficient arsenate reducing bacterium Pseudomonas putida ARS1

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Journal of Environmental Sciences 2024年第3期137卷 237-244页

作者： Ze-Wen Wang Guang Yang Jian Chen Yaoyu Zhou Avelino nunez Delgado Hui-Ling Cui Gui-Lan Duan Barry P.rosen Yong-Guan Zhu Henan Institute of Advanced Technology Zhengzhou UniversityZhengzhou 450052China State Key Lab of Urban and Regional Ecology Research Center for Eco-Environmental SciencesChinese Academy of SciencesBeijing 100085China Department of Cellular Biology and Pharmacology Florida International UniversityHerbert Wertheim College of MedicineMiamiFL33199USA University of Chinese Academy of Sciences Beijing 100049China Key Laboratory of Urban Environment and Health Institute of Urban EnvironmentChinese Academy of SciencesXiamen 361021China College of Resources and Environment Hunan Agricultural UniversityChangsha 410128China Department of Soil Science and Agricultura Chemistry Engineering Polytechnic SchoolUniversity of Santiago de CompostelaCampus Univ.s/n27002LugoSpain

Arsenic is a ubiquitous environmental ***-mediated arsenic biotransformations significantly infuence arsenic mobility and *** transformations by soil and aquatic organisms have been well documented,while little is known regarding effects due to endophytic *** endophyte Pseudomonas putida ARS1 was isolated from rice grown in arsenic contaminated *** ARS1 shows high tolerance to arsenite(As(Ⅲ))and arsenate(As(V)),and exhibits efficient As(V)reduction and As(Ⅲ)effux *** exposed to 0.6 mg/L As(V),As(V)in the medium was completely converted to As(Ⅲ)by *** ARS1 within 4 *** sequencing showed that *** ARS1 has two chromosomal arsenic resistance gene clusters(arsRCBH)that contribute to efficient As(V)reduction and As(Ⅲ)effux,and result in high resistance to *** globosa is a strong arsenic accumulator with high potential for arsenic phytoremediation,which takes up As(Ⅲ)more efficiently than As(V).Co-culture of *** ARS1 and *** enhanced arsenic accumulation in *** by 69%,and resulted in 91%removal of arsenic(at initial concentration of 0.6 mg/L As(V))from water within 3 *** study provides a promising strategy for in situ arsenic phytoremediation through the cooperation of plant and endophytic bacterium.

关键词： Arsenic Pseudomonas putida Arsenate reduction Endophyte Wolffia globosa Phytoremediation

THE EVOLUTIOn OF FIELD DEPLOYABLE fnIR SPECTROSCOPY FROM BEnCH TO CLInICAL SETTInGS

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Journal of Innovative Optical Health Sciences 2011年第3期4卷 239-250页

作者： KURTULUS IZZETOGLU HASAn AYAZ AnnA MERZAGORA MELTEM IZZETOGLU PATRICIA ASHEWOKIS SCOTT CBUnCE KAMBIZ POURREZAEI ARYE rosen BAnU OnARAL School of Biomedical Engineering Science&Health Systems 3141 Chestnut Street PhiladelphiaPA 19104USA College of nursing and Health Professions Drexel University PhiladelphiaPAUSA Center for Emerging neurotechnology and Imaging&Department of Psychiatry Penn State College of Medicine HersheyPAUSA

In the late 1980s and early 1990s,*** Chance and his colleagues,using picosecond-long laser pulses,spearheaded the development of time-resolved spectroscopy techniques in an effort to obtain quantitative information about the optical characteristics of the *** efforts by Chance and colleagues expedited the translation of near-infrared spectroscopy(nIRS)-based techniques into a neuroimaging modality for various cognitive *** in the early 2000s,*** Chance guided and steered the collaboration with the Optical Brain Imaging team at Drexel University toward the development and application of afield deployable continuous wave functional near-infrared spectroscopy(fnIR)system as a means to monitor cognitive functions,particularly during attention and working memory tasks as well as for complex tasks such as war games and air tra±c control scenarios performed by healthy volunteers under operational ***,these collaborative efforts led to various clinical applications,including traumatic brain injury,depth of anesthesia monitoring,pediatric pain assessment,and braincomputer interface in *** this paper,we introduce how these collaborative studies have made fnIR an excellent candidate for specified clinical and research applications,including repeated cortical neuroimaging,bedside or home monitoring,the elicitation of a positive effect,and protocols requiring ecological *** paper represents a token of our gratitude to *** Chance for his influence and *** this manuscript we show our appreciation by contributing to his commemoration and through our work we will strive to advance thefield of optical brain imaging and promote his legacy.

关键词： Functional near-infrared spectroscopy fnIR TBI anesthesia BCI pediatric pain

Colometer:A real-time quality feedback system for screening colonoscopy

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World Journal of Gastroenterology 2012年第32期18卷 4270-4277页

作者： Dobromir Filip Xuexin Gao Leticia Angulo-Rodriguez Martin P Mintchev Shane M Devlin Alaa Rostom Wayne rosen Christopher n Andrews Department of Electrical and Computer Engineering University of Calgary Calgary AB T2N 1N4 Canada Faculty of Medicine University of Calgary Calgary AB T2N 1N4 Canada

AIM:To investigate the performance of a new software-based colonoscopy quality assessment ***:The software-based system employs a novel image processing algorithm which detects the levels of image clarity,withdrawal velocity,and level of the bowel preparation in a real-time fashion from live video *** levels of image blurriness and the withdrawal velocity below which the visualization could be considered adequate have initially been determined arbitrarily by review of sample colonoscopy videos by two experienced ***,an overall colonoscopy quality rating was computed based on the percentage of the withdrawal time with adequate visualization(scored 1-5;1,when the percentage was 1%-20%;2,when the percentage was 21%-40%,etc.).In order to test the proposed velocity and blurriness thresholds,screening colonoscopy withdrawal videos from a specialized ambulatory colon cancer screening center were collected,automatically processed and *** ratings on the withdrawal were compared to the insertion in the same ***,3 experienced endoscopists reviewed the collected videos in a blinded fashion and rated the overall quality of each withdrawal(scored 1-5;1,poor;3,average;5,excellent) based on 3 major aspects:image quality,colon preparation,and withdrawal *** automated quality ratings were compared to the averaged endoscopist quality ratings using Spearman correlation ***:Fourteen screening colonoscopies were *** polyps were detected in 4/14(29%) of the collected colonoscopy video *** a proof of concept,the Colometer software rated colonoscope withdrawal as having better visualization than the insertion in the 10 videos which did not have any polyps(average percent time with adequate visualization:79% ± 5% for withdrawal and 50% ± 14% for insertion,P ng which no polyps were removed ranged from 4-12 *** median quality rating from the automa

关键词： Colonoscopy Quality assurance Quality improvement Withdrawal time Colon cancer Bowel preparation