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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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c.inese 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 func.ions(QZP)for H through Xe was developed to be used in conjunc.ion with the ZORA *** set was augmented with diffuse func.ions to desc.ibe 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 correc.ions 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

Exposure of juvenile c.inook salmon to effluent from a large urban wastewater treatment *** *** profiling

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Aquaculture and Fisheries 2024年第3期9卷 367-377页

作者： James P.Meador Suzanne c.Ball c.Andrew James Jenifer K.Mcintyre Dept.of Environmental and Occupational Health Sciences School of Public Health4225 Roosevelt Way NESuite 100SeattleWA98105-6099USA Washington State University School of the EnvironmentPuyallup Research and Extension Center2606 W Pioneer AvePuyallupWA98371USA University of Washington Tacoma Center for Urban Waters326 East D StreetTacomaWA98421-1801USA

Targeted metabolomic analysis was conducted on juvenile c.inook salmon exposed for 10 days to wastewater effluent(WWE)from a large urban treatment *** included five dilutions of WWE(20%,5.3%,1.4%,0.4%,and 0.1%)and a control with 7 replicates per *** was extracted from fish and analyzed via liquid chromatography–mass spectrometry(Lc-MS)for 361 endogenous metabolites,of which 185 were ***-versus-treatment comparisons identified several metabolites that were associated with altered biochemical pathways observed for all treatments,including several that are important for energy generation and *** altered pathways are crucial for fish health and may be an early indicator of potential adverse effects on growth,reproduc.ion,behavior,and immune *** ocean-type c.inook salmon spend several days to weeks in the nearshore estuary where they may encounter high concentrations of WWE *** are exposed to a wide range of potent pharmaceuticals,personal care products,and industrial compounds from WWE that have the potential to affect physiological homeostasis and disrupt their normal life cycle.

关键词： Wastewater effluent Metabolomics Physiology c.inook salmon Pharmaceuticals Metabolic pathways Estuary

Harnessing the power of complex light propagation in multimode fibers for spatially resolved sensing

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Photonics Research 2024年第3期12卷 411-422页

作者： DARcY L.SMiTH LiNH V.NGUYEN MOHAMMAD i.REJA ERiK P.ScHARTNER HEiKE EBENDORFF-HEiDEPRiEM DAViD J.OTTAWAY STEPHEN c.WARREN-SMiTH institute for Photonics and Advanced Sensing and School of Physics Chemistry and Earth SciencesThe University of AdelaideAdelaideSA 5005Australia Australian Research council centre of Excellence for Gravitational Wave Discovery(OzGrav) AdelaideSAAustralia Future industries institute University of South AustraliaMawson LakesSA 5095Australia Laser Physics and Photonics Devices Laboratory University of South AustraliaMawson LakesSA 5095Australia

The propagation of coherent light in multimode optical fibers results in a speckled output that is both complex and sensitive to environmental *** properties can be a powerful tool for sensing,as small perturbations lead to significant changes in the output of the ***,the mechanism to encode spatially resolved sensing information into the speckle pattern and the ability to extract this information are thus far *** this paper,we demonstrate that spatially dependent mode coupling is crucial to ac.ieving spatially resolved *** leverage mac.ine learning to quantitatively extract the spatially resolved sensing information from three fiber types with dramatically different characteristics and demonstrate that the fiber with the highest degree of spatially dependent mode coupling provides the greatest accuracy.

关键词： fiber spatially resolved

The preface: interplay of topological and magnetic orders in the Mn-Bi-Te family

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National Science Review 2024年第2期11卷 6-7页

作者： Fu-chun Zhang Hai-Zhou Lu X.c.Xie Kavli institute for Theoretical Sciences University of Chinese Academy of Sciences Department of Physics Southern University of Science and Technology (SUSTech) international center for Quantum Materials School of Physics Peking University

The discovery and synthesis of MnBi2Te4in 2013 initially garnered little attention [1]. Yet, the revelation of its topological properties in 2019 [2–6] sparked a surge of research into the MnBiTe family. These extensive studies are primarily driven by two objec.ives:the realization of a high-temperature quantum anomalous Hall effect （QAHE） and the exploration of exotic phases born from the interplay of topological and magnetic orders,

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Exposure of juvenile c.inook salmon to effluent from a large urban wastewater treatment *** *** responses

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Aquaculture and Fisheries 2024年第3期9卷 355-366页

作者： Suzanne c.Ball James P.Meador c.Andrew James Jenifer K.Mcintyre Washington State University School of the EnvironmentPuyallup Research and Extension Center2606 W Pioneer AvePuyallupWA98371USA Dept.of Environmental and Occupational Health Sciences School of Public Health4225 Roosevelt Way NESuite 100SeattleWA98105-6099USA University of Washington Tacoma Center for Urban Waters326 East D StreetTacomaWA98421-1801USA

Wastewater treatment plants release complex mixtures of chemicals into the aquatic environment as wastewater effluent(WWE);however,the effects of these mixtures are still poorly *** salmon(Oncorhynchus tshawytscha)are a culturally important species in the Pacific Northwest and are a vital food resource for southern resident killer whales(Orcinus orca)that are listed as‘c.itically endangered’under the *** Species Act(ESA).c.inook populations have dec.ined drastically in this region and have failed to show significant recovery despite regional-to-federal efforts,resulting in many populations being listed as threatened under the *** source of stress to juvenile c.inook is chemical pollution from WWE during their outmigration along river corridors and residency in *** this study,we investigated effects of WWE on juvenile c.inook health in a ten-day exposure to dilutions of WWE from 0.1%to 20%.At the end of the exposure,we measured endpoints associated with endoc.ine disruption,brain func.ion,osmoregulation,stress,and *** to WWE significantly(α=0.1 for all analyses)induced vitellogenesis,indicating endoc.ine system *** saw significant reduc.ions in plasma glucose,an indication of stress,and brain Na+/K+-ATPase(NKA)ac.ivity,an enzyme essential for neuronal ***,metabolism was affected as evidenced by altered total protein,cholesterol,and albumin in plasma,a drastic decrease in whole body lipid content,and a significant increase in visible liver *** compared contaminant concentrations in exposure water with effects concentrations from the literature for chemicals known to induce vitellogenin or inhibit brain *** most contaminants,concentrations in exposure waters were several orders of magnitude below effects concentrations in the *** exception was estrogenic hormones,which were detected at similar concentrations in this study compared to concentrations in other studies tha

关键词： Wastewater effluent c.inook salmon Toxicity Sodium potassium ATPase Vitellogenin Physiology Metabolism Glucose

Presc.ibed-Time Nash Equilibrium Seeking for Pursuit-Evasion Game

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iEEE/cAA Journal of Automatica Sinica 2024年第6期11卷 1518-1520页

作者： Lei Xue Jianfeng Ye Yongbao Wu Jian Liu D.c.Wunsch Key Laboratory of Measurement and control of complex Systems of Engineering Ministry of EducationNanjing 210096 School of Automation Southeast UniversityNanjing 210096China Department of Electrical and computer Engineering Missouri University of Science and TechnologyRollaMO 65409 USA iEEE

Dear Editor,This letter is concerned with presc.ibed-time Nash equilibrium(PTNE)seeking problem in a pursuit-evasion game(PEG)involving agents with second-order *** order to ac.ieve the prior-given and user-defined convergence time for the PEG,a PTNE seeking algorithm has been developed to facilitate collaboration among multiple pursuers for capturing the evader without the need for any global ***,it is theoretically proved that the presc.ibedtime convergence of the designed algorithm for ac.ieving Nash equilibrium of ***,the effec.iveness of the PTNE method was validated by numerical simulation results.A PEG consists of two groups of agents:evaders and *** pursuers aim to capture the evaders through cooperative efforts,while the evaders strive to evade *** is a classic noncooperative *** has attracted plenty of attention due to its wide application scenarios,such as smart grids[1],formation control[2],[3],and spacecraft rendezvous[4].it is noteworthy that most previous research on seeking the Nash equilibrium of the game,where no agent has an incentive to change its ac.ions,has focused on asymptotic and exponential convergence[5]-[7].

关键词： seeking presc.ibed convergence

Discovery of new MAX-phase-like layered ternary carbide V_(8)P_(6)c:crystal structure,thermal expansion,and elastic properties

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Journal of Materials Science & Technology 2024年第7期174卷 55-62页

作者： H.X.chen L.Sheng Z.L.Zhang X.c.Wen D.L.Yang X.Y.Ye P.Q.Dai School of Materials Science and Engineering Fujian University of TechnologyFuzhou 350118China Beijing Synchrotron Radiation Facility Institute of High Energy PhysicsChinese Academy of ScienceBeijing 100049China Fujian Provincial Key Laboratory of Advanced Materials Processing and Application Fuzhou 350118China State Key Laboratory of Structural chemistry Fujian Institute of Research on the Structure of MatterChinese Academy of SciencesFuzhou 350002China

Due to the laminated structure,MAX phases and MAX-phase-like compounds possess outstanding dam-age tolerance capability with good thermal/electrical conduc.ivity and other charming func.ional prop-erties,showing a bright future for structural-func.ional ***,a new MAX-phase-like ternary car-bide V_(8)P_(6)c with layered characteristics was *** to the alternate stac.ing of hexagonal-arranged M/A/X atom layers in MAX phases,V_(8)P_(6)c has a layered structure formed by a repeated stac.ing of the slabs consisting of V_(6)c-octahedrons and VP 6-distorted-octahedrons in three-atomic layers *** thermal expansion anisotropy was revealed,with the thermal expansion coefficients(TEcs)along a-axis,c-axis,and the average value,equal toα_(a)=8.55(5)μK^(−1),α_(c)=10.23(5)μK^(−1),andα_(L)=9.14(5)μK^(−1),*** dilation along the c-axis was mainly dominated by out-plane V-P bonds be-tween layered *** to the pressure-dependent lattice parameters,the polycrystalline bulk modulus(B_(0)=185(9)GPa)and high compressibility anisotropy factor(B_(a)/B_(c)=1.64)was ***-while,the second-order elastic constants were calculated,and the elastic moduli,E=303 GPa,B=198 GPa,G=122 GPa,andν=0.246,were *** the weak connec.ion between layer slabs by out-plane V1-P bond was revealed by the bond stiffness model,with a bond stiffness close to the M-A bond in MAX ***,good damage tolerance capability was predicted according to Paugh’s ratio(G/B=0.616)and cauchy pressure(P_(a)=0 GPa,P_(c)=-7.5 GPa),even better than those of typical MAX *** discovery of V_(8)P_(6)c provides a new member of MAX-phase-like damage-tolerant ceramic with relatively low density,moderate thermal expansion,and anisotropic compressibility,and the unique lay-ered structure is inspiring for exploring new layered ternary ceramics.

关键词： New ternary carbide MAX phase Thermal expansion Elastic constants Anisotropy

Dynamic Event-Triggered consensus control for input constrained Multi-Agent Systems With a Designable Minimum inter-Event Time

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iEEE/cAA Journal of Automatica Sinica 2024年第3期11卷 649-660页

作者： Meilin Li Yue Long Tieshan Li Hongjing Liang c.L.Philip chen the School of Automation Engineering University of Electronic Science and Technology of ChinaChengdu 611731China iEEE the Yangtze Delta Region institute University of Electronic Science and Technology of ChinaHuzhou 313000 the Laboratory of Electromagnetic Space cognition and intelligent control Beijing 100089China the School of computer Science and Engineering South China University of TechnologyGuangzhou 510006

This paper investigates the consensus control of multi-agent systems(MASs) with constrained input using the dynamic event-triggered mechanism(ETM).consider the MASs with small-scale networks where a centralized dynamic ETM with global information of the MASs is first ***,a distributed dynamic ETM which only uses local information is developed for the MASs with large-scale *** is shown that the semi-global consensus of the MASs can be ac.ieved by the designed bounded control protocol where the Zeno phenomenon is eliminated by a designable minimum inter-event *** addition,it is easier to find a trade-off between the convergence rate and the minimum inter-event time by an adjustable ***,the results are extended to regional consensus of the MASs with the bounded control *** simulations show the effec.iveness of the proposed approach.

关键词： constrained input designable minimum inter-event time directed communication topology dynamic event-triggered mechanism MASs consensus control

cO oxidation under lean and stoic.iometric conditions over ceriazirconia with very low metal contents(cu,co,Ag and Pt)

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Journal of Rare Earths 2024年第9期42卷 1669-1681,I0002页

作者： J.c.Martínez-Munuera M.P.Yeste A.García-García McMA Group Department of Inorganic Chemistry and Institute of MaterialsUniversity of AlicanteCarretera de San Vicente del Raspeig s/n03690San Vicente del RaspeigAlicanteSpain Solid chemistry and catalysis Group Department of Materials ScienceMetallurgic Engineering and Inorganic ChemistryInstitute of Electronic Microscopy and Materials ResearchUniversity of CádizAp.40E-11510Puerto RealCádizSpain

in this work,several ceria-zirconia based catalysts with very lo w(and equimolar) metal contents were prepared,characterised and tested for the cO oxidatio n reac.ion(under lean and stoic.iometric conditions),trying to emulate those conditions found in a diesel oxidation catalyst(DOc) system from a diesel engine and those encountered under gasoline exhaust(λ=1).The metals chosen are cu,co,Ag and Pt(as a reliable benchmark).The results reveal enormous differences among reducibility and catalytic ac.ivity despite quite similar structural and textural properties of the catalysts,showing differences among dispersion(Ag-catalyst seems to present a low level of dispersion).This catalyst seems to be characterised,as well,by a strong electronic.interac.ion between ce and Ag centres which is suggested to yield an improved reducibility under H_(2)-TPR ***,the order in catalytic ac.ivity(cu>Ag>co≈Pt>>support) seems not to follow the order found in reducibility and the cu-catalyst seems to be the most ac.ive independently on the reac.ion conditions,yielding nearly overlapped cO oxidation catalytic *** restingly,a stro ng correlation between the catalytic ac.ivity under the two conditions tested and the OSc values of the ce_(0.8)Zr_(0.2)O_(2)-supported metal catalysts is ***,OSc parameter measured at 150℃ can be used as a relevant desc.iptor to evaluate the cO oxidation ac.ivity at low and medium conversions for the investigated catalysts,much better than the H_(2)-TPR measurements.

关键词： cO oxidation Low metal content ceria-zirconia copper species OSc parameter Rare earths