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All-electron basis sets for H to Xe specific for ZORA calculations:Applications in atoms and molecules

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chinese Physics B 2024年第8期33卷 238-246页

作者： c.S.Gomes f.E.Jorge A.canal Neto Departamento de fisica Universidade Federal do Espirito Santo29075-910 VitoriaESBrazil Departamento de fisica Instituto de Ciencias Exatas e BiologicasUniversidade Federal de Ouro Preto Campus Universitario Morro do Cruzeiro35402-136 Ouro PretoMGBrazil

A segmented basis set of quadruple zeta valence quality plus polarization functions(QZP)for H through Xe was developed to be used in conjunction with the ZORA *** set was augmented with diffuse functions to describe electrons farther away from the nuclei *** the ZORA-ccSD(T)/QZP-ZORA theoretical model,atomic ionization energies and bond lengths,harmonic vibrational frequencies,and atomization energies of some molecules were *** addition of core-valence corrections has been shown to improve the agreement between theoretical and experimental results for molecular *** atomization energies,a similar observation emerges when considering spin-orbit *** the augmented QZP-ZORA set,static mean dipole polarizabilities of a set of atoms were calculated and compared with previously published recommended and experimental *** evaluations of the ZORA and Douglas–Kroll–Hess Hamiltonians were made for each property studied.

关键词： QZP-ZORA and AQZP-ZORA basis sets elements from H to Xe ccSD(T)method atomic and molecular properties

Effects of dust controls on respirable coal mine dust composition and particle sizes:case studies on auxiliary scrubbers and canopy air curtain

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International Journal of coal Science & Technology 2024年第3期11卷 86-101页

作者： f.Animah c.Keles W.R.Reed E.Sarver Department of Mining and Minerals Engineering Virginia Polytechnic Institute&State UniversityBlacksburgVAUSA National Institute of Occupational Safety and Health(NIOSH) PittsburghPAUSA

control of dust in underground coal mines is critical for mitigating both safety and health *** decades,the National Institute of Occupational Safety and Health(NIOSH)has led research to evaluate the effectiveness of various dust control technologies in coal *** studies have included the evaluation of auxiliary scrubbers to reduce respirable dust downstream of active mining and the use of canopy air curtains(cAcs)to reduce respirable dust in key operator *** detailed dust characterization was not a focus of such studies,this is a growing area of *** preserved filter samples from three previous NIOSH studies,the current work aims to explore the effect of two different scrubbers(one wet and one dry)and a roof bolter cAc on respirable dust composition and particle size *** this,the preserved filter samples were analyzed by thermogravimetric analysis and/or scanning electron microscopy with energy dispersive *** indicate that dust composition was not appreciably affected by either scrubber or the ***,the wet scrubber and cAc appeared to decrease the overall particle size *** an effect of the dry scrubber was not consistently observed,but this is probably related to the particular sampling location downstream of the scrubber which allowed for significant mixing of the scrubber exhaust and other return *** from the insights gained with respect to the three specific dust control case studies revisited here,this work demonstrates the value of preserved dust samples for follow-up investigation more broadly.

关键词： Respirable dust Dust control SEM–EDX Scrubber canopy air curtain Silica

Mathematical modeling and simulations of stress mitigation by coating polycrystalline particles in lithium-ion batteries

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Applied Mathematics and Mechanics(English Edition) 2024年第6期45卷 947-962页

作者： N.IQBAL J.cHOI S.f.SHAH c.LEE S.LEE Department of Mechanical Roboticsand Energy EngineeringDongguk University-SeoulSeoul 04620Republic of Korea

A chemo-mechanical model is developed to investigate the effects on the stress development of the coating of polycrystalline Ni-rich LiNixMnyco_(z)O_(2)(x≥0.8)(NMc)particles with poly(3,4-ethylenedioxythiophene)(PEDOT).The simulation results show that the coating of primary NMc particles significantly reduces the stress generation by efficiently accommodating the volume change associated with the lithium diffusion,and the coating layer plays roles both as a cushion against the volume change and a channel for the lithium transport,promoting the lithium distribution across the secondary particles more ***,the lower stiffness,higher ionic conductivity,and larger thickness of the coating layer improve the stress *** paper provides a mathematical framework for calculating the chemo-mechanical responses of anisotropic electrode materials and fundamental insights into how the coating of NMc active particles mitigates stress levels.

关键词： lithium-ion battery(LIB) polycrystalline particle coating finite element simulation Ni-rich LiNixMnyco_(z)O_(2)(x>0.8)(NMc)

Adsorption of pharmaceutical pollutants on Zncl_(2)-activated biochar from corn cob:Efficiency,selectivity and mechanism

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Journal of Bioresources and Bioproducts 2024年第1期9卷 58-73页

作者： christian f.Varela L.c.Moreno-Aldana Yazmin Yaneth Agámez-Pertuz Department of chemistry National University of ColombiaAv.Carrera 30 No.45-03BogotáD.C.Colombia Department of Biology and chemistry University of the Llanoskm 12 road to Puerto LópezVillavicencioColombia

The occurrence of pharmaceuticals in water bodies and drinking water poses risks for the envi-ronment and human health,thus it is necessary to study methodologies that allow the efficient removal of these *** this work,corn cob-derived biochar was obtained by Zncl_(2)-activation,and subsequent carbonization at 700℃.The effect of contact time,temperature,pH,and initial concentration on the adsorption capacity of acetaminophen(AcE)and amoxicillin(AMX)was determined through batch *** addition,the kinetics,isotherms,and ther-modynamics parameters were *** activated biochar exhibited a maximum adsorp-tion capacity of 332.08 mg/g for AcE and 175.86 mg/g for *** adsorption kinetics and adsorption isotherm of AcE corresponded to the pseudo-second order and Langmuir model,***,pseudo-first-order kinetics and the freundlich isotherm model were well-fitted to AMX *** AcE and AMX co-adsorption had a synergistic effect on AMX but an antagonistic effect on AcE removal,achieving a maximum adsorption capacity of 193.51 and 184.58 mg/g,*** the other hand,fixed-bed column experiments showed that the adsorption capacity depends on the influent concentration,and the breakthrough curve fits the Thomas and Yoon-Nelson *** mechanism adsorption studies showed that surface inter-actions(hydrogen bonding formation and n-𝜋interactions)are the main driving forces for the adsorption process,and pore filling is the rate-limiting *** this way,the prepared biochar exhibits a high potential for the adsorption of pharmaceutical compounds from water.

关键词： Biochar Adsorption Acetaminophen Amoxicillin Wastewater treatment

characterization of conception drawing in architecture to face technological mediations

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frontiers of Architectural Research 2024年第3期13卷 425-438页

作者： Hugo c.Gomez-Tone Javier f.Raposo Grau Departamento de Ideación Gráfica Arquitectónica Universidad Politécnica de MadridMadrid 28040Spain Departamento de Arquitectura Universidad Nacional de San Agustín de ArequipaArequipa 04001Peru

The conception drawing in architecture is that allows to initiate the architectural thinking,visualizing,and discovering the first *** drawing has traditionally been given as an act of linking and collaboration between thought,sight,and the movement of the hands with a *** and recognizing its characteristics will make it possible to deal with any mediation of information *** establish such characteristics,three case studies were carried *** analysis was made of the conception drawings and interviews by the Pritzker Prize laureates:Ando,Hadid and *** condition and four characteristics have been determined:drawing is a phenomenological action that produces haptic drawings;it is an undecided process that originates unformed drawings;it is a fast action that results in small and multiplied drawings;it is a perceptual act that generates redrawn and remarked drawings;and finally,it is an action that seeks to remember to resume the creative process at another moment,which produces rudimentary conventional *** these before any technological mediation will be an important pedagogical contribution that will allow future architects not to alter the cognitive processes that generate the first ideas in the initial moments of the architectural project.

关键词： conception drawing Architectural thinking Graphic ideation concept creativity

comparisons of oxbow lake fish assemblages in relation to bigheaded carp establishment in the lower White River, Arkansas

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Ecological Processes 2024年第1期13卷 188-205页

作者： Michael A.Eggleton cody J.Salzmann Joseph E.Kaiser Shannon c.f.Smith Department of Aquaculture and fisheries University of Arkansas at Pine Bluff Arkansas Game and fish commission Virginia Institute of Marine Science

Background Since the late 1990s, bigheaded carps(largely silver carp [Hypophthalmichthys molitrix] but also bighead carp [H. nobilis]) have established throughout the lower Mississippi River basin. Using previously studied oxbow lakes in the lower White River basin, Arkansas, we compared current(2017, “post-carp” establishment) fish assemblages to historical(2002, “pre-carp” establishment) fish assemblages. fish assemblages were comprehensively assessed using multiple gears, including boat electrofishing, mini-fyke nets, and experimental small-mesh gill *** T-tests suggested that fish assemblage indices of richness, diversity, evenness, and dominance were often greater(P carp period as reflected by boat electrofishing and experimental gill nets. However, all indices were generally similar(P > 0.05) between the pre-carp and post-carp period with fish assemblages depicted using mini-fyke nets. Nonmetric multidimensional scaling analyses indicated that fish assemblages differed structurally between pre-carp and post-carp periods. Assemblage differences were linked to both small and large abundance changes for more than 20 species. Abundances of gizzard shad(Dorosoma cepedianum), emerald shiner(Notropis atherinoides), pugnose minnow(Opsopoeodus emiliae), crappies(Pomoxis spp.), bluegill(Lepomis macrochirus), orangespotted sunfish(L. humilis), and yellow bass(Morone mississippiensis) declined between the pre-carp and postcarp periods. conversely, abundances of weed shiner(N. texanus), pallid shiner(Hybopsis amnis), longear sunfish(L. megalotis), buffalofishes(Ictiobus spp.), and gars(Lepisosteus spp.) generally increased during the same *** Although not possible to conclude assemblage shifts were entirely related to bigheaded carps due to the absence of an appropriate reference system where carps did not establish, the wide establishment of these carps is one of the most pervasive changes to have occurred in the lower White

关键词： Bigheaded carp Silver carp Aquatic nuisance species fish assemblage Oxbow lake Large river

Thermoluminescence characterization of natural and synthetic irradiated ce-monazites

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Journal of Rare Earths 2024年第4期42卷 643-650页

作者： V.correcher c.Boronat J.Garcia-Guinea J.f.Benavente T.Rivera-Montalvo cIEMAT Av.Complutense 4028040MadridSpain MNcN-cSIc J.Gutierrez Abascal 228006MadridSpain Instituto Politécnico Nacional CICATA-IPNAv.Legaria 694Mexico City11500Mexico

The thermoluminescence(TL)emission of synthetic and natural ce-monazites was characterized here to determine the potential application in the identification of microscopic defects from a qualitative point of view trying to link each TL peak to a chemical-physical *** kinetic parameters that lead the luminescence processes were calculated by means of variable heating rate and computing glow curve deconvolution methods and allow identifying three groups of components at~90,130 and 290℃(for the mineral sample)and~90,170,220,270 and 320℃(for the synthetic cePO_(4):Nd_(0.20),La_(0.25)).The main differences appreciated in these complex TL curves are mainly due to(i)the content of impurities(natural sample contains lanthanides as well as U 0.60%and Th 5.22%)and(ii)the degree of crystallinity of the samples which is directly related to the type of impurities(synthetic monazite relies only on Nd and La).The behavior of the dose response in the range of 1-8 Gy is similar for both samples;the TL intensity increases linearly as the dose increases without changes in the position of the maxima,denoting first-order kinetic luminescence *** peak could be mostly associated with structural defects(i.e.,phase transitions),chemical reactions(i.e.,ce3+?ce4+redox reaction,dehydration or dehydroxylation processes)or intrinsic defects(i.e.,frenkel defects,ODcs or NBOHcs).

关键词： Thermoluminescence Kineticparameters Phosphate ce-monazite Defects Rare earths

Light sheet microscope scanning of biointegrated microlasers for localized refractive index sensing

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Photonics Research 2024年第8期12卷 1673-1680页

作者： ROSS c.cOWIE MARcEL ScHUBERT SUPA School of Physics and AstronomyUniversity of St Andrews Humboldt centre for Nano and Biophotonics Department of ChemistryUniversity of Cologne

Whispering gallery mode (WGM) microlasers are highly sensitive to localized refractive index changes allowing to link their emission spectrum to various chemical, mechanical, or physical stimuli. Microlasers recently found applications in biological studies within single cells, in three-dimensional samples such as multicellular spheroids,or in vivo. However, detailed studies of biological samples also need to account for the structural heterogeneity of tissues and live animals, therefore requiring a combination of high-resolution microscopy and laser ***,we design and construct a light sheet fluorescence microscope with a coupled spectrometer for use in microlaser studies for combined high-resolution, high-speed imaging and WGM spectral analysis. The light sheet illumination profile and the decoupled geometry of excitation and emission hereby directly affect the lasing and sensing properties, mainly through geometric constraints and by light coupling effects. We demonstrate the basic working principle of microlaser spectroscopy under light sheet excitation and measure the absolute refractive index within agarose and in zebrafish tail muscle tissue. We further analyze the light coupling conditions that lead to the occurrence of two separate oscillation planes. These so-called cross modes can be scanned around the entire microlaser surface, which allows to estimate a surface-averaged refractive index profile of the microlaser environment.

关键词： High speed imaging Light sheet fluorescence microscopy Refractive index Scanning microscopy Second harmonic generation Solid state lasers

Important step towards an understanding of the exotic Z_(c)(3900)

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Science china(Physics,Mechanics & Astronomy) 2024年第9期67卷 199-200页

作者： c.Hanhart Institute for Advanced Simulation Forschungszentrum JulichJilich D-52425Germany

The Standard Model of particle physics,which contains the field theories for the electro-weak interaction(QED)and the strong interaction(QcD),is an extremely successful theory describing a huge variety of phenomena at... 详细信息

关键词： interaction atomic describing