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

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

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Green's function solution for transient heat conduction in annular fin during solidification of phase change material

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Applied mathematics and mechanics(English Edition) 2012年第10期33卷 1265-1274页

作者： A.H.mOSAFFA F.TALATI m.A.rosen H.BASIRAT-TABRIZI Faculty of mechanical Engineering University of Tabriz Faculty of Engineering and Applied Science University of Ontario Institute of TechnologyL1H 7K4 OshawaOntarioCanada Department of mechanical Engineering Amirkabir University of Technology

The Green＇s function method is applied for the transient temperature of an annular fin when a phase change material （PCm） solidifies on it. The solidification of the PCms takes place in a cylindrical shell storage. The thickness of the solid PCm on the fin varies with time and is obtained by the megerlin method. The models are found with the Bessel equation to form an analytical solution. Three different kinds of boundary conditions are investigated. The comparison between analytical and numerical solutions is given. The results demonstrate that the significant accuracy is obtained for the temperature distribution for the fin in all cases.

关键词： annular fin analytical solution Green's function phase change material(PCm) solidification thermal energy storage

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Two texture zeros for Dirac neutrinos in a diagonal charged lepton basis

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Chinese Physics C 2025年第1期49卷 127-138页

作者： Yessica Lenis john D.Gómez William A.Ponce Richard H.Benavides Instituto de Física Universidad de AntioquiaA.A.1226MedellínColombia Instituto Tecnológico metropolitano Facultad de Ciencias Exactas y AplicadasCalle 73 N°76-354 via el voladorMedellínColombia

A systematic study of the neutrino mass matrix m_(v) with two texture zeros in a basis that the charged leptons are diagonal,and under the assumption that neutrinos are Dirac particles is *** study is conducted without any approximation,first analytically and then *** neutrino oscillation data is used in our *** implications of m_(v) on lepton CP violation and neutrino mass spectrum are explored.

关键词： neutrinos texture zeros Dirac particles

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Human-tiger conflict:A review and call for comprehensive plans

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Integrative Zoology 2010年第4期5卷 300-312页

作者： john m.GOODRICH Wildlife Conservation Society BronxNew YorkNYUSA

Human-tiger(Panthera tigris Linnaeus,1758)conflicts(HTC),manifested primarily as attacks on people and domestic animals,exacerbate at least 2 major threats to tigers:(i)conflicts often result in mortality or removal of tigers from the wild;and(ii)they result in negative attitudes towards tigers by local people,thereby reducing support for tiger *** HTC has decreased over the past century,it will likely increase if current and proposed conservation initiatives to double tiger populations are *** HTC could undermine successful conservation initiatives if proactive steps are not taken to reduce *** present paper provides a review of the impacts of HTC and the measures taken to reduce it in ways that reduce negative impacts on both humans and tigers,and stresses the need for development and implementation of comprehensive plans to reduce HTC.

关键词： carnivore depredation human-tiger conflict Panthera tigris tiger

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Fusion of bone marrow-derived cells with cancer cells: metastasis as a secondary disease in cancer

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Chinese Journal of Cancer 2014年第3期33卷 133-139页

作者： john m.Pawelek Department of Dermatology and the Yale Cancer Center Yale University School of Medicine

This perspective article highlights the leukocyte-cancer cell hybrid theory as a mechanism for cancer metastasis. Beginning from the first proposal of the theory more than a century ago and continuing today with the first proof for this theory in a human cancer, the hybrid theory offers a unifying explanation for metastasis. In this scenario, leukocyte fusion with a cancer cell is a secondary disease superimposed upon the early tumor, giving birth to a new, malignant cell with a leukocyte-cancer cell hybrid epigenome.

关键词： Bone marrow-derived cell-cancer cell hybrids metastasis cell fusion

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The European registry of quality outcomes for cataract and refractive surgery(EUREQUO):a database study of trends in volumes,surgical techniques and outcomes of refractive surgery

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Eye and Vision 2015年第1期2卷 76-84页

作者： mats Lundström Sonia manning Peter Barry Ulf Stenevi Ype Henry Paul rosen Department of Clinical Sciences OphthalmologyFaculty of MedicineLund UniversityLundSweden Department of Ophthalmology Mater Misericordiae University HospitalDublinIreland Department of Ophthalmology St.Vincent’s University HospitalDublinIreland Department of Ophthalmology Sahlgren’s University HospitalMolndalSweden Department of Ophthalmology VumcAmsterdamThe Netherlands Oxford Eye Hospital OxfordUK.

Background:A European web-based registry for refractive surgery was established in 2008;The European Registry of Quality Outcomes for Cataract and Refractive Surgery(EUREQUO).The aim of the registry was to improve treatment and standards of care for refractive *** aims were to offer a tool for benchmarking by establishing a reference database and for surgeons to enter and analyze their own *** purpose of this study was to characterize the registry and analyze the data collected during its first ***:The characteristics of the web-based registry are *** collected from February 4^(th) 2004 until June 30th 2014 are included in the *** database is analyzed in terms of surgical technique,indications for surgery,complications,and refractive and visual ***:Data have been reported from 47 centers in 14 countries until *** 4,000 procedures were reported *** most frequent procedure was laser-assisted in-situ keratomileusis(LASIK)with 11697 reported *** time in the database,LASIK declined(pmy(PRK)and refractive lens exchange(RLE)increased(pms of preoperative refraction and age,were stable over time,for all types of *** complications were reported infrequently and with a well-known relationship to the type of surgical *** reported refractive outcomes were *** visual outcomes indicate a significant increase of visual acuity after high myopia treatment by phakic intraocular lens in the anterior(phakic IOL AC)and the posterior(phakic IOL PC)chamber and a poorer visual outcome,after both myopia and hyperopia treatment,by epithelial LASIK(Epi-LASIK).Conclusions:We describe the establishment of a European registry for refractive *** database increases at a rate of approximately 4000 refractive procedures per *** most frequent procedure is LASIK,but

关键词： Refractive surgery Registry European database Outcomes

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Synthesis of LiSm_(0.01)mn_(1.99)O_4 by molten salt technique

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Journal of Rare Earths 2010年第2期28卷 255-259页

作者： m Helan L john Berchmans Department of Chemistry Jamal Mohamed College (Autonomous) Electropyrometallurgy Division Central Electrochemical Research Institute

Samarium substituted lithium manganese oxide powders were successfully prepared by molten-salt synthesis(mSS) using eutectic mixture of LiCl,SmCl3.6H2O and mnO2 salt at 700 °*** synthesis was carried out in open *** crystalline powders were characterized for their phase identification using X-ray diffraction(XRD) *** physico-chemical properties of the samarium substituted lithium manganese oxide powders were investigated by thermal analysis(TGA/DTA),FT-IR spectroscopy,EDAX,electron par...

关键词： LiSm0.01mn1.99O4 molten salt synthesis cathode materials rare earth ion

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Fuzzy modeling of Surficial Uranium Prospectivity in British Columbia(Canada)with a Weighted Fuzzy Algebraic Sum Operator

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Journal of Earth Science 2021年第2期32卷 293-309页

作者： Emmanuel john m.Carranza School of Agricultural Earth and Environmental SciencesUniversity of KwaZulu-NatalWestville CampusDurban 4041South Africa

This paper demonstrates knowledge-guided fuzzy logic modeling of regional-scale surficial uranium(U)prospectivity in British Columbia(Canada).The deposits/occurrences of surficial U in this region vary from those in Western Australia and Namibia;thus,requiring innovative and carefully-thought techniques of spatial evidence generation and *** novelty,this papers introduces a new weighted fuzzy algebraic sum operator to combine certain spatial evidence *** analysis trialed several layers of spatial evidence based on conceptual mineral system model of surficial U in British Columbia(Canada)as well as tested various models of evidence ***-linear weighted functions of(a)spatial closeness to U-enriched felsic igneous rocks was employed as U-source spatial evidence,(b)spatial closeness to paleochannels as fluid pathways spatial evidence,and(c)surface water U content as chemical trap spatial *** best models of prospectivity created by integrating the layers of spatial evidence for U-source,pathways and traps predicted at least 85%of the known surficial U deposits/occurrences in>10%of the study region with the highest prospectivity fuzzy *** results of analyses demonstrate that,employing the known deposits/occurrences of surficial U for scrutinizing the spatial evidence layers and the final models of prospectivity can pinpoint the most suitable critical processes and models of data integration to reduce bias in the analysis of mineral prospectivity.

关键词： fuzzy logic mineral systems surficial uranium fuzzy algebraic sum

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Thick Electrodes of a Self-Assembled mXene Hydrogel Composite for High-Rate Energy Storage

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Energy & Environmental materials 2024年第4期7卷 255-261页

作者： Leiqiang Qin Jianxia Jiang Lintao Hou Fengling Zhang Johanna rosen Department of Physics Chemistry and Biology(IFM)LinkEoping UniversityLinkEoping SE-58183Sweden Flexible Electronics Innovation Institute(FEII) Jiangxi Key Laboratory of Flexible ElectronicsJiangxi Science and Technology Normal UniversityNanchang 330013China Guangzhou Key Laboratory of Vacuum Coating Technologies and New Energy materials Physics DepartmentJinan UniversityGuangzhou 510632China

Supercapacitors based on two-dimensional mXene(Ti_(3)C_(2)T_(z))have shown extraordinary performance in ultrathin electrodes with low mass loading,but usually there is a significant reduction in high-rate performance as the thickness increases,caused by increasing ion diffusion *** limitations include restacking of the nanosheets,which makes it challenging to realize the full potential of these electrode ***,we demonstrate the design of a vertically aligned mXene hydrogel composite,achieved by thermal-assisted self-assembled gelation,for high-rate energy *** highly interconnected mXene network in the hydrogel architecture provides very good electron transport properties,and its vertical ion channel structure facilitates rapid ion *** resulting hydrogel electrode show excellent performance in both aqueous and organic electrolytes with respect to high capacitance,stability,and high-rate capability for up to 300μm thick electrodes,which represents a significant step toward practical applications.

关键词： energy storage high-rate hydrogel mXene self-assemble

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Sorption and phase distribution of ethanol and butanol blended gasoline vapours in the vadose zone after release

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Journal of Environmental Sciences 2014年第3期26卷 608-616页

作者： Ejikeme Ugwoha john m. Andresen Chemical and Environmental Engineering University of Nottingham School of Engineering and Physical Sciences Heriot-Watt University

The sorption and phase distribution of 20% ethanol and butanol blended gasoline （E20 and B20） vapours have been examined in soils with varying soil organic matter （SOm） and water contents via laboratory microcosm experiments. The presence of 20% alcohol reduced the sorption of gasoline compounds by soil as well as the mass distribution of the compounds to soil solids. This effect was greater for ethanol than butanol. Compared with the sorption coefficient （Kd） of unblended gasoline compounds, the Kd of E20 gasoline compounds decreased by 54% for pentane, 54% for methylcyclopentane （mCP） and 63% for benzene, while the Kd of B20 gasoline compounds decreased by 39% for pentane, 38% for mCP and 49% for benzene, The retardation factor （R） of E20 gasoline compounds decreased by 53% for pentane, 53% for mCP and 48% for benzene, while the R of B20 gasoline compounds decreased by 39% for pentane, 37% for mCP and 38% for benzene. For all SOm and water contents tested, the Kd and R of all gasoline compounds were in the order of unblended gasoline 〉 B20 〉 E20, indicating that the use of high ethanol volume in gasoline to combat climate change could put the groundwater at greater risk of contamination,

关键词： butanol-blended gasoline ethanol-blended gasoline phase distribution soil organic matter soil water content sorption vadose zone

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