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Mechanocatalysis of CO to CO_(2)on TiO_(2)surface controlled at atomic scale

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Nano Research 2024年第7期17卷 5826-5834页

作者： Yuuki Adachi Robert Turanský Ján Brndiar Kamil Tokár Qiang Zhu Huan Fei Wen Yasuhiro Sugawara IvanŠtich Yan Jun Li Department of Applied Physics Osaka University2-1 YamadaokaSuitaOsaka 565-0871Japan Institute of Physics Slovak Academy of SciencesBratislava 84511Slovakia Institute of Informatics Slovak Academy of SciencesBratislava 84507Slovakia Faculty of Natural Sciences University of Ss.Cyril and MethodiusTrnava 91701Slovakia Key Laboratory of Instrumentation Science and Dynamic Measurement School of Instrument and ElectronicsNorth University of ChinaTaiyuan 030051China

The common ways to activate a chemical reaction are by heat,electric current,or ***,mechanochemistry,where the chemical reaction is activated by applied mechanical force,is less common and only poorly understood at the atomic *** we report a tip-induced activation of chemical reaction of carbon monoxide to dioxide on oxidized rutile TiO_(2)(110)*** activation is studied by atomic force microscopy,Kelvin probe force microscopy under ultrahigh-vacuum and liquid nitrogen temperature conditions,and density functional theory(DFT)*** reaction is inferred from hysteretic behavior of frequency shift signal further supported by vector force mapping of vertical and lateral forces needed to trigger the chemical reaction with torque motion of carbon monoxide towards an oxygen *** reaction is found to proceed stochastically at very small tip-sample ***,the local contact potential difference reveals the atomic-scale charge redistribution in the reactants required to unlock the *** results open up new insights into the mechanochemistry on metal oxide surfaces at the atomic scale.

关键词： atomic resolution mechanochemistry atomic force microscopy Kelvin probe force microscopy density functional theory(DFT)simulation CO oxidation catalysis rutile TiO_(2)surface

Structural correlation and chemistry of molten NaF-ScF_(3) with dissolved metal aluminium:TG/DTA,XRD,NMR and molecular dynamics simulations

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Rare Metals 2024年第7期43卷 3356-3369页

作者： Aydar Rakhmatullin Frantisek Simko Didier Zanghi Zuzana Netriová Ilya BPolovov Ayrat Dimiev Konstantin V.Maksimtsev Catherine Bessada Michal Korenko Conditions Extrêmes et Materiaux:Haute Température et Irradiation CEMHTIUPR 3079-CNRS Univ Orleans45071 OrleansFrance Department of Molten Systems Institute of Inorganic ChemistrySlovak Academy of Sciences84536 BratislavaSlovakia Centre of Excellence for Advanced Materials Application-CEMEA Slovak Academy of Sciences84511Bratislava.Slovakia Department of Rare Metals and Nanomaterials Institute of Physics and TechnologyUral Federal UniversityUral Federal University620002 EkaterinburgRussia Alexander Butlerov Institute of Chemistry Kazan Federal University420008KazanRussia

For the first time,the mechanism of metal aluminum dissolution in NaF-ScF_(3) eutectic melts and the chemical interaction between the constituents of this mixture have been thoroughly studied by a combination of differential thermal analysis(DTA),high temperature and solid-state nuclear magnetic resonance(NMR),and X-ray diffraction(XRD) coupled with the molecular dynamic *** formation of an insoluble Al_(3)Sc alloy in molten(NaF-ScF_(3))_(eut)system was proven,and the chemical mechanism of this aluminothermic Al_(3)Sc alloy production was *** ex situ examinations bring to light the formation of NaScF_4 and solid solution of Na_(3)(Al,Sc)F_(6) in cooled *** molecular dynamics calculations of the bath allow us to construct the structural model and to predict viscosity,density and electrical conductivity of the reagent melt to help to optimize the conditions of the alloy synthesis.

关键词： Scandium Alloy Molten salts NMR Molecular dynamics

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Self-assembled high-entropy nitride multilayer coating

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Rare Metals 2024年第6期43卷 2876-2883页

作者： Xiang-Yu Zhang Yan Liu Vasiliy Pelenovich Xiao-Mei Zeng Jie Liu Qiang Wan Alexander Pogrebnjak Long-Jian Xue Zhi-Wen Chen Yan Lei Bing Yang School of Power and Mechanical Engineering Wuhan UniversityWuhan 430072China Hubei JiuFengShan Future Science and Technology Laboratory Wuhan 420000China Institute of Technological Sciences of Wuhan University Wuhan 430072China Hubei Key Laboratory of Electronic Manufacturing and Packaging Integration Wuhan UniversityWuhan 430072China College of Engineering Huazhong Agricultural UniversityWuhan 430070China Sumy State University Sumy 40007Ukraine Institute of Materials Science Slovak University of Technology in BratislavaJána Bottu2591724 TrnavaSlovak Republic Shenzhen Research Institute of Wuhan University Shenzhen 518057China

The development of advanced materials and construction of multilayer structure contribute to enhancing the performance of protective coatings,further improving the industrial productivity and conserving *** this paper,the self-assembled high-entropy nitride(HEN)AlCrNbSiTiN multilayer coating was designed by harnessing the plasma distribution characteristics and depos-ited by arc ion plating using single target.

关键词： coating energy multilayer

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Technology Provides Better Document Search Results on slovak Legislation Webpage as Result of a Simulation of Webpage Performance Parameters

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Computers, Materials & Continua 2021年第4期67卷 159-170页

作者： Peter Kvasnica Ministry of Justice of the slovak Republic Bratislava81311Slovak Republic

This article acquaints the public with the insights gained from conducting document searches in the slovak public administration information system,when supported by knowledge of its ***,it discusses the advantages of simulating performance parameters and comparing the obtained results with the real parameters of the eZbierka(eCollection)legislation *** comparison was based upon simulated results,obtained through the Gatling simulation tool,versus those obtained from measuring the properties of the public administration legislation *** sets of data(simulated and real),were generated via the the document search technologies in place on the eZbierka legislation *** webpage provides users with binding laws and bylaws available in an electronically signed PDF file *** is free open *** order to simulate the accessing of documents on the webpage,the Gatling simulation tool was *** tool simulated the activity,performed in the background of the information system,as a user attempted to read the data via the steps mentioned in the *** settings of the simulated environment corresponded as much as possible to the hardware parameters and network infrastructure properties used for the operation of the respective information *** on this data,through load changing,we determined the number of users,the response time to queries,and their number;these parameters define the throughput of the server of the legislation *** required parameter determination and performance of search technology operations are confirmed by a suitable hardware design and the webpage property parameter *** used the data from the eZbierka legislation webpage from its operational period of January 2016 to January 2019 for comparison,and analysed the relevant data to determine the parameter values of the legislation webpage of the slov-lex information *** basic elements of the design solution include the tech

关键词： Legislation webpage simulation tool search tool performance testing

Optoelectronic and thermoelectric properties of spinel chalcogenides HgLa2X4（X=S and Se）:A first-principles study

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Journal of Rare Earths 2024年第10期42卷 1927-1936页

作者： Aparna Dixit Inas A.Ahmed Jisha Annie Abraham Zeinhom M.El-Bahy Mumtaz Manzoor Sajad Ahmad Dar Ramesh Sharma Department of Basic Science and Humanities Pranveer Singh Institute of Technology Department of Chemistry Faculty of ScienceKing Khalid University Department of Physics National Defence Academy Department of Chemistry Faculty of ScienceAl-Azhar University Institute of Physics Slovak Academy of Sciences Department of Physics Motilal Vigyan Mahavidyalya College Department of Applied Science Feroze Gandhi Institute of Engineering and Technology

We investigated spinel chalcogenides HgLa2（S/Se）4by using density function theory,and scrutinized the structural,optical,electrical,mechanical and thermoelectric transport characteristics of HgLa2（S/Se）4spinel *** enthalpy of formation,energy of cohesion,and energy volume optimum plots were used to obtain the stability as well as the perfect ground state of these *** ductility of these materials was the best illustrated with the help of Poisson's and Pugh's *** band gap results were obtained using Trans and Blaha modified Becke-Johanson potential（TB-mBJ）.Both the materials present semi-conducting nature with direct band gap equal to 1.449 and 0.892 eV respectively for HgLa2S4and *** were also made for optical characteristics with the values of dielectric function,absorption coefficient,optical conductivity,reflectivity,and refractive *** to the findings,both of these materials are suitable for infrared optoelectronic *** materials were found to have promising optoelectronic and thermoelectric applications after their optical properties and transport aspects were *** tiny levels of temperature conductivities,substantial am ounts of power conductivities,the figure of merit（more than unity）,as well as Seebecs coefficients all point to the potential use of both the materials in thermoelectric power generators.

关键词： Density functional theory Direct band gap Optoelectronic Power factor Semiconductors Thermoelectric

Microstructure， electrochemical， wear and corrosive wear performance of laser-based powder bed fusion(lpbf) and wrought biomedical Ti-6Al-4V alloys

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Transactions of Nonferrous Metals society of China 2024年

作者： A.G.Lekatou B.V.Efremenko V.Haoui V.G.Efremenko S.Emmanouilidou V.I.Zurnadzhy I.Petryshynets Yu.G.Chabak I.I.Sili Laboratory of Applied Metallurgy， Department of Materials Science and Engineering， School of Engineering， University of Ioannina Institute of Materials Science and Computing， University Research Center of Ioannina (URCI) Pryazovskyi State Technical University， Department of Physics Institute of Materials Research of slovak Academy of Sciences

Wrought and laser powder bed fusion （LPBF） Ti-6Al-4V specimens were comparatively evaluated， with the objective to determine LPBF Ti-6-4’s suitability for biomedical applications. Testing included nanoindentation， cyclic polarization in simulated body fluid （SBF， 37 ℃ ）， and dry and SBF “Ball-on-Plate” sliding. Wrought Ti-6-4 exhibited a lamellar （α+β） microstructure， whereas LPBF displayed a fine-grained α'-martensite microstructure. LPBF Ti-6-4 demonstrated ～3% higher indentation modulus and ～32% higher hardness， while wrought Ti-6-4 showed ～8% higher plasticity. Both alloys exhibited low corrosion rates (10–5mA/cm2order) and true passivity (10–4mA/cm2order). No localized corrosion was observed in either alloy， except for occasional metastable pitting in the LPBF alloy. However， LPBF Ti-6-4 presented higher corrosion rate and passive current， ascribed to its martensitic structure. During dry sliding， LPBF Ti-6-4 exhibited ～14% lower volume loss compared to wrought Ti-6-4. Sliding in SBF increased volume losses for both alloys， with wear resistances nearly equalized， as the advantage of LPBF Ti-6-4 decreased due to more intensive wear-accelerated corrosion induced by the stressed martensite. Overall， the results demonstrate the suitability of LPBF Ti-6Al-4V for biomedical uses.

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Various Organic Nutrient Sources in Combinations with Inorganic Fertilizers Influence the Yield and Quality of Sweet Corn(Zea mays ***)in New Alluvial Soils of West Bengal,India

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Phyton-International Journal of Experimental Botany 2024年第4期93卷 763-776页

作者： Anindita Das Kanu Murmu Biplab Mitra Pintoo Bandopadhyay Ritesh Kundu Moupiya Roy Saleh Alfarraj Mohammad Javed Ansari Marian Brestic Akbar Hossain Department of Agronomy School of Agricultural SciencesJIS UniversityKalyaniNadiaWest Bengal741235India Department of Agronomy Bidhan Chandra Krishi ViswavidyalayaMohanpurWest Bengal741252India Department of Agronomy Uttar Banga Krishi ViswavidyalayaCoochbeharWest Bengal736101India Office of The Assistant Director of Agriculture Gosaba BlockArampurSouth 24 ParganasWest Bengal743370India Department of Agricultural Statistics Bidhan Chandra Krishi ViswavidyalayaMohanpurWest Bengal741252India Zoology Department College of ScienceKing Saud UniversityRiyadh11451Saudi Arabia Department of Botany Hindu College Moradabad(Mahatma Jyotiba Phule Rohilkhand UniversityBareilly)MoradabadUttar Pradesh244001India Institute of Plant and Environmental Sciences Slovak University of AgricultureTr.A.Hlinku 2Nitra94901Slovak Division of Soil Science Bangladesh Wheat and Maize Research InstituteDinajpur5200Bangladesh

Nutrient management plays a crucial role in the yield and quality of sweet corn.A field experiment was conducted in consecutive two kharif seasons in 2018 and 2019 to investigate the effect of various organic sources of nutrients in combination with inorganic sources on the yield and quality of sweet corn under new alluvial soils of West Bengal,*** were:T_(1):Control(without fertilizers);T_(2):100%recommended dose(RDF)of chemical fertilizers(CF)(RDF CF_(100%));T_(3):100%recommended dose of N(RDN)through vermicompost(VC)(RDN VC_(100%));T_(4):50 RDN through CF+50%RDN through VC(RDN CF_(50%)+RDN VC50%);T_(5):50%RDF through CF+50%RDN through organic source(OS)1,Soligro(Ascophyllum nodosum)granular(RDN CF_(50%)+RDN OS_(150%));T6:50%RDN through CF+50%RDN through OS 2,Bioenzyme(liquid)(RDN CF_(50%)+RDN OS250%);T7:50%RDN through CF+50%RDN through OS 3,Opteine(Ascophyllum nodosum)filtrate[RDN CF_(50%)+RDN OS350%];T8:50%RDN through VC+50%RDF through OS 1,Soligro(Ascophyllum nodosum)granular(RDN VC50%+RDN OS_(150%)).The OS of fertilizers were VC,SoliGro Gr(OS1)(Ascophyllum nodosum),Bioenzyme liquid(OS2),and Opteine(Ascophyllum nodosum)filtrate(OS3).The inorganic source was traditional CF applied at the RDF(150:75:75 kg ha^(−1) of N:P2O5:K2O).The VC was used to supply 100%RDN as one source or 50%RDN when combined with CF or *** fruit yield(10.75 and 10.79 t ha^(−1) in 2018 and 2019,respectively)was recorded when RDF was substituted through CF only,being statistically at par with 50%CF+50%VC on a nitrogen equivalent basis(9.92 and 10.00 t ha^(−1) in 2018 and 2019,respectively)and 100%VC(8.22 and 8.32 t ha^(−1) in 2018 and 2019,respectively).Compared to chemical sources of nutrients,VC-based treatments produced a larger percentage of large-size cob(>25 cm).The 100%VC increased antioxidant(8.35 and 8.45 mg g^(−1)),carotenoid(0.59 and 0.61 mg/100 g),and phenol(55.06 and 55.02 mg 100 g^(−1))content compared with its 50%dose in combination with other *** s

关键词： Biostimulants Ascophyllum nodosum crop quality crop yield sweet corn

Numerical investigation into the influence of the punch shape on the mechanical behavior of pharmaceutical powders during compaction

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Particuology 2014年第5期12卷 116-131页

作者： Alexander Krok Marin Peciar Roman Fekete slovak University of Technology in Bratislava Faculty of Mechanical EngineeringBratislavaSlovak Republic

During the production of pharmaceutical tablets using powder compaction, certain common problems can occur, such as sticking, tearing, cutting, and lamination. In the past, the compressibility of the powder was calculated only along the axis of the device; consequently, critical areas of the material throughout the volume could not be identified. Therefore, finite element method （FEM） can be used to predict these defects in conjunction with the use of an appropriate constitutive model. This article summarizes the current research in the field of powder compaction, describes the Drucker-Prager Cap model calibration procedure and its implementation in FEM, and also examines the mechanical behavior of powder during compaction. In addition, the mechanical behavior of pharmaceutical powders in relation to changes in friction at the wall of the system is examined, and the dependence of lubrication effect on the geometry of the compaction space is also investigated. The influence of friction on the compaction process for the flat-face, fiat-face radius edge, and standard convex tablets is examined while highlighting how the effects of friction change depending on the shape of these tablets.

关键词： Powder Die compaction FEM

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Genetic analysis for geographic isolation comparison of brown bears living in the periphery of the Western Carpathians Mountains with bears living in other areas

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Open Journal of Genetics 2013年第3期3卷 174-182页

作者： Jan Graban Jana Kiskova Pavol Pepich Robin Rigg Institute of the High Mountain Biology University of Zilina Tatranska JavorinaTatranska JavorinaSlovak Republic Institute of Foreign Languages University of ZilinaZilinaSlovak Republic slovak wildlife society Liptovsky HradokSlovak Republic

Populations of the European brown bear (Ursus arctos L.) differ substantially in size, degree of geographic isolation and level of genetic diversity. Present patterns result from phylogeographic processes and profound human intervention. We assessed the genetic variability of a subpopulation of brown bears near the periphery of their range in the Western Carpathian Mountains and compared their genetic properties with those of bears in the core of the same population and elsewhere. Samples were collected non-invasively in 2007-2008 and2010 in Strázovské Vrchy Protected Landscape Area (PLA) in slovakia (included in the NATURA 2000 networking programme). Seven polymorphic microsatellite loci (UaMU26, UaMU64, G10B, G1D, G10L, UaMU50 and UaMU51) were amplified using a nested PCR in order to assess the following parameters: variability, allelic combinations, heterozygosity, number of alleles and inbreeding coefficient. Sufficient brown bear DNA for analysis was obtained from 57 out of 140 samples (41%), among which 45 different genotypes were identified. Loci had a mean of 2.71 ± 0.76 alleles. Average observed heterozygosity was 0.59. The inbreeding coefficient was negative for all but one of the analysed loci (2007-2008). In the year 2010 was negative three of seven loci. These results imply that gene flow with other parts of the population has been maintained in the reduced level and the isolation level of bears in the study area was not so low. Nevertheless, the genetic variability of bears in Strázovské Vrchy PLA was lower than that reported from other localities in the Carpathian Mountains. The results are discussed in the context of behavioural ecology and conservation genetics.

关键词： Carpathian Mountains European Brown Bear Ursus arctos L. Genetic Diversity Microsatellite Markers Non-Invasive Sampling