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Machine learning-driven synthesis of TiZrNbHfTaC_(5) high-entropy carbide

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npj Computational Materials 2023年第1期9卷 2293-2303页

作者： alexander Ya.Pak vadim Sotskov Arina A.Gumovskaya Yuliya Z.vassilyeva Zhanar S.Bolatova Yulia A.Kvashnina Gennady Ya.Mamontov alexander v.shapeev alexander G.Kvashnin National Research Tomsk Polytechnic University 30 Lenin AvenueTomsk 634050Russia Skolkovo Institute of Science and Technology Skolkovo Innovation CenterBolshoi Blv.30Building 1Moscow 121205Russia Pirogov Russian National Research Medical University 1 Ostrovityanova St.Moscow 117997Russia

Synthesis of high-entropy carbides(HEC)requires high temperatures that can be provided by electric arc plasma ***,the formation temperature of a single-phase sample remains ***,under some temperatures multi-phase structures can *** this work,we developed an approach for a controllable synthesis of HEC TiZrNbHfTaC_(5) based on theoretical and experimental *** used Canonical Monte Carlo(CMC)simulations with the machine learning interatomic potentials to determine the temperature conditions for the formation of single-phase and multi-phase *** full agreement with the theory,the single-phase sample,produced with electric arc discharge,was observed at 2000 *** 1200 K,the sample decomposed into(Ti-Nb-Ta)C,and a mixture of(Zr-Hf-Ta)C,(Zr-Nb-Hf)C,(Zr-Nb)C,and(Zr-Ta)*** results demonstrate the conditions for the formation of HEC and we anticipate that our approach can pave the way towards targeted synthesis of multicomponent materials.

关键词： carbide materials

Machine-learned multi-system surrogate models for materials prediction

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npj Computational Materials 2019年第1期5卷 702-707页

作者： Chandramouli Nyshadham Matthias Rupp Brayden Bekker alexander v.shapeev Tim Mueller Conrad W.Rosenbrock Gábor Csányi David W.Wingate Gus L.W.Hart Department of Physics and Astronomy Brigham Young UniversityProvoUT 84602USA Fritz Haber Institute of the Max Planck Society Faradayweg 4–614195 BerlinGermany Skolkovo Institute of Science and Technology Skolkovo Innovation CenterBuilding 3Moscow 143026Russia Department of Materials Science and Engineering Johns Hopkins UniversityBaltimoreMD 21218USA Engineering Laboratory University of CambridgeTrumpington StreetCambridge CB21PZUK Computer Science Department Brigham Young UniversityProvoUT 84602USA Citrine Informatics 702 Marshall StreetRedwood CityCA 94063USA

Surrogate machine-learning models are transforming computational materials science by predicting properties of materials with the accuracy of ab initio methods at a fraction of the computational *** demonstrate surrogate models that simultaneously interpolate energies of different materials on a dataset of 10 binary alloys(AgCu,AlFe,AlMg,AlNi,AlTi,CoNi,CuFe,CuNi,Fev,and NbNi)with 10 different species and all possible fcc,bcc,and hcp structures up to eight atoms in the unit cell,15,950 structures in *** find that the deviation of prediction errors when increasing the number of simultaneously modeled alloys isv/*** state-of-the-art materials representations and learning algorithms were found to qualitatively agree on the prediction errors of formation enthalpy with relative errors of<2.5% for all systems.

关键词： alloys prediction CoNi

Unveiling the atomic-scale transition between light harvesting and photoprotective states in plant photosynthesis

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Science China Chemistry 2024年第5期67卷 1375-1377页

作者： alexander v.Ruban School of Biological and Behavioural Sciences Queen Mary University of LondonLondon E14NSUK

Non-photochemical chlorophyll fluorescence quenching(NPQ) stands as a cornerstone in the realm of photosynthesis research, attracting generations of dedicated scientists in their quest to unravel its mysteries. This mechanism, crucial for safeguarding photosynthesis, plays a pivotal role in regulating light harvesting, particularly in oxygenic photosynthesis where the oxygen-evolving photosystem II (PSII)is susceptible to photodamage [1].

关键词： harvesting protective attracting

Parasites of the liver:A global problem?

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World Journal of Gastroenterology 2024年第30期30卷 3554-3559页

作者： vladislav v Tsukanov alexander v vasyutin Julia L Tonkikh Clinical Department of the Digestive System Pathology of Adults and Children Federal Research Center“Krasnoyarsk Science Center”of the Siberian Branch of the Russian Academy of SciencesScientific Research Institute of Medical Problems of the NorthKrasnoyarsk 660022Russia

Parasitic liver diseases can be caused by trematodes,cestodes,nematodes,and *** pathology is significant because millions of people in different parts of the world have liver parasites,which can manifest themselves in the development of inflammation,liver cysts,cholecystitis,cholelithiasis,pancreatitis and liver cirrhosis that are often threatening their *** International Agency for Research on Cancer considers three species of trematodes,Schistosoma haematobium,Opisthorchis viverrini and Clonorchis sinensis,to be *** modern examination methods,in some cases including extensive screening of large populations,are required for diagnosing liver *** of parasitic liver diseases is differentiated and can involve a combination of surgical and therapeutic *** is no doubt that the clinical and epidemiological scale allows one to regard parasitic liver diseases as a global healthcare problem.

关键词： Liver Parasites Epidemiology Diagnosis Clinics Treatment Echinococcosis Opisthorchiasis Fascioliasis Schistosomiasis

Electrostatic Interaction-directed Construction of Hierarchical Nanostructured Carbon Composite with Dual Electrical Conductive Networks for Zinc-ion Hybrid Capacitors with Ultrastability

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Energy & Environmental Materials 2024年第1期7卷 188-196页

作者： Changyu Leng Zongbin Zhao Xuzhen Wang Yuliya v.Fedoseeva Lyubov G.Bulusheva alexander v.Okotrub Jian Xiao Jieshan Qiu State Key Lab of Fine Chemicals School of Chemical Engineering Liaoning Key Lab for Energy Materials and Chemical Engineering Dalian University of Technology Nikolaev Institute of Inorganic Chemistry Siberian Branch of the Russian Academy of Sciences College of Chemical Engineering Beijing University of Chemical Technology

Metal-organic framework(MOF)-derived carbon composites have been considered as the promising materials for energy ***,the construction of MOF-based composites with highly controllable mode via the liquid-liquid synthesis method has a great challenge because of the simultaneous heterogeneous nucleation on substrates and the self-nucleation of individual MOF nanocrystals in the liquid phase.

关键词： carbon composite electrostatic interaction metal–organic framework coating self-assembly zinc-ion hybrid capacitor

Praseodymium metal nanorods as a 5-fluorouracil carrier

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Journal of Rare Earths 2024年第7期42卷 1328-1336,I0005页

作者： varnitha Manikantan Govindaraj Sri varalakshmi Ujma Ashapak Tamboli Archana Sumohan Pillai Aleyamma alexander Anushka Lucas Bose Allben Akash Israel v.M.v.Enoch Centre for Nanoscience and Genomics Karunya Institute of Technology and Sciences(Deemed University)Coimbatore641114Tamil NaduIndia Department of Applied Chemistry Karunya Institute of Technology and Sciences(Deemed University)Coimbatore641114Tamil NaduIndia

Interest in metal nanoparticles as nanoscale drug-carrying vehicles has been *** such an aspect,lanthanide metal nanoparticles are particularly ***,we report praseodymium nanoparticles as a novel anticancer therapeutic transporting *** material was made as a composite with the supramolecular host polymer,poly-β-*** praseodymium nanorods were characterized using standard analytical techniques,including X-ray diffraction(XRD),X-ray photoelectron spectroscopy(XPS),and thermogravimetric analysis(TGA).In addition,they were imaged using transmission electron *** nanostructures are a long rod-shaped material with 2.0±0.1μm in length and 230±10 nm in *** material shows a saturation magnetization value above 30 emu/g with a coercivity value of 130 *** nanocarrier is freighted with the drug 5-fluorouracil,and the encapsulation efficiency is 76.09%.The drug release is continuous from the nanocarrier(polymer-containing praseodymium nanoparticles)and proceeds for above 250 *** in vitro cytotoxicities of the blank nanocarrier and the 5-fluorouracil-loaded one are deduced by testing them on MCF-7 and vero(non-cancerous)cell *** cytotoxicity on the cancerous cell lines is observed,whereas the non-cancerous cells are *** IC_(50)values on the cell lines are reported.

关键词： Metal nanoparticles Praseodymium Poly-cyclodextrin Drug delivery Anticancer activity Rare earths

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Cluster Analysis of the Roma-BZCAT Blazars

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Research in Astronomy and Astrophysics 2024年第5期24卷 117-139页

作者： Dmitry O.Kudryavtsev Yulia v.Sotnikova vladislav A.Stolyarov Timur v.Mufakharov valery v.vlasyuk Margarita L.Khabibullina alexander G.Mikhailov Yulia v.Cherepkova Special Astrophysical Observatory of the Russian Academy of Sciences Nizhny Arkhyz 369167Russia Astrophysics Group Cavendish LaboratoryUniversity of CambridgeCambridge CB3 OHEUK Kazan Federal University 18 Kremlyovskaya StKazan 420008Russia

Based on the collected multiwavelength data, namely in the radio(NvSS, FIRST, RATAN-600), IR(WISE),optical(Pan-STARRS), Uv(GALEX), and X-ray(ROSAT, Swift-XRT) ranges, we have performed a cluster analysis for the blazars of the Roma-BZCAT catalog. Using two machine learning methods, namely a combination of PCA with k-means clustering and Kohonen's self-organizing maps(SOMs), we have constructed an independent classification of the blazars(five classes) and compared the classes with the known Roma-BZCAT classification(FSRQs, BL Lacs, galaxy-dominated BL Lacs, and blazars of an uncertain type) as well as with the high synchrotron peaked(HSP) blazars from the 3HSP catalog and blazars from the TevCat catalog. The obtained groups demonstrate concordance with the BL Lac/FSRQ classification along with a continuous character of the change in the properties. The group of HSP blazars stands out against the overall distribution. We examine the characteristics of the five groups and demonstrate distinctions in their spectral energy distribution shapes. The effectiveness of the clustering technique for objective analysis of multiparametric arrays of experimental data is demonstrated.

关键词： methods data analysis-galaxies active-(galaxies:)BL Lacertae objects general

Elucidating elusive quaternary selenide EuCeCuSe3:Synthesis,crystal structure,properties and theoretical studies

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Journal of Rare Earths 2024年第1期42卷 163-171,I0006页

作者： Maxim v.Grigoriev Anna v.Ruseikina Maxim S.Molokeev vladimir A.Chernyshev Aleksandr S.Aleksandrovsky alexander S.Krylov Svetlana N.Krylova Nikolai P.Shestakov Dmitriy A.velikanov alexander A.Garmonov Alexey v.Matigorov Evgeny A.Ostapchuk Thomas Schleid Damir A.Safin Laboratory of Theory and Optimization of Chemical and Technological Processes University of TyumenVolodarskogo Str.6625003TyumenRussian Federation Kirensky Institute of Physics Federal Research Center KSC SB RASAkademgorodok 50 Bld.38660036KrasnoyarskRussian Federation Department of Physics Far Eastern State Transport UniversitySerysheva Str.47680021KrasnoyarskRussian Federation Institute of Natural Sciences and Mathematics Ural Federal University Named After the First President of Russia B.N.YeltsinMira Str.19620002EkaterinburgRussian Federation Department of Photonics and Laser Technology Siberian Federal UniversitySvobodnii Ave.79660079KrasnoyarskRussian Federation Institute of Physics and Technology University of TyumenVolodarskogo Str.6625003 TyumenRussian Federation Institute for Inorganic Chemistry University of StuttgartPfaffenwaldring 55D-70569StuttgartGermany Scientific and Educational and Innovation Center for Chemical and Pharmaceutical Technologies Ural Federal University named after the First President of Russia B.N.YeltsinMira Str.19620002 EkaterinburgRussian Federation University of Tyumen Volodarskogo Str.6625003TyumenRussian Federation

We report on the novel heterometallic quaternary selenide EuCeCuSe3,the fabrication of which has been a challenge until this *** structure of the reported selenide was elucidated from the powder X-ray diffraction data,which revealed the formation of EuCeCuSe3with excellent yield(96.7%)accompanied with a minor fraction of CeSe2(3.3%),and was best solved in orthorhombic space group Pnma with the BaLaCuS3structural ***,the crystal structure of the title compound completes the row of the heterometallic quaternary selenides EuRECuSe3(RE=La,Pr,Nd,Sm,Eu,Gd,Tb,Dy,Ho,Er,Tm,Yb,Lu,Y),of which the cerium-based derivative exclusively belongs to the BaLaCuS3structural *** distortion of the CuSe4polyhedron was compared for the whole series of EuRECuSe3compounds using theτ4-descriptor for four coordinated ions,which revealed the highest degree of distortion for the Ce3+-containing selenide,followed by the La3+-based ***,the crystallographic and geometrical parameters of the reported selenide were discussed in comparison to the Ce3+-based sulfides SrCeCuS3and *** initio calculations of the crystal structure,a phonon spectrum and elastic constants for the crystal of EuCeCuSe3were also *** types and wavenumbers of fundame ntal modes were determined and the involvement of ions participating in the phonon modes was *** experimental IR spectrum of the reported selenide was interpreted and found to be in agreement with the calculated *** experimental direct band gap of EuCeCuSe3was measured to be 1.36 ev that is consistent with the concept of its origin due to interband transitions between orbitals emerging mainly from 4f(valence band)and 5d(conduction band)levels of the Eu2+*** dependence of the Young’s modulus on the direction demonstrates the anisotropy of the elastic properties,while the vickers hardness for EuCeCuSe3was calculated to be 5.2 ***,the title compound is paramagnetic above 4 K.

关键词： Quaternary selenide Synthesis Crystal structure Ab initio calculations Magnetic measurements Spectroscopy

Peculiarities of Ethylene Polymerization Reactions with Bis(imino)pyridyl Complexes of CoCl_(2) and FeCl_(2)

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Chinese Journal of Polymer Science 2024年第4期42卷 492-500页

作者： Laura A.Rishina Yury v.Kissin Svetlana S.Lalayan Artem A.Antonov vadim G.Krasheninnikov alexander A.Gulin N.N.Semenov Federal Research Center for Chemical Physics Russian Academy of Sciences4 Kosygin St.Moscow119991Russia Department of Chemistry and Chemical Biology RutgersThe State University of New Jersey123 Bevier Rd.PiscatawayNJ08854USA Boreskov Institute of Catalysis Russian Academy of Sciences5 Lavrentieva Prosp.Novosibirsk630090Russia

The article describes ethylene polymerization reactions with transition metal catalysts based on complexes of CoCl_(2) and FeCl_(2) with an N,N,N-tridentate ligand 2,6-bis[1-(2,6-dimethylphenylimino)ethyl]pyridine. The complexes are converted into polymerization catalysts by reacting them either with polymethylalumoxane (MAO) or with a combination of Al(C2H5)2Cl and Mg(C4H9)2 at an [Al]:[Mg] ratio of ~3. Both MAO-activated complexes readily polymerize ethylene at 35 ℃ with the formation of linear, low molecular weight polymers with a narrow molecular weight distribution. The same complexes, when activated with the Al(C2H5)2Cl-Mg(C4H9)2 combination, form multi-center catalysts and generate polyethylenes with a broad molecular weight distribution.

关键词： Ethylene polymerization Bis(imino)pyridyl complexes of CoCl_(2)and FeCl_(2) Molecular-weight distribution Polymer chain structure