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Bond Valence Sum Analysis of Tl(Ⅰ) and Tl(Ⅲ) Complexes with O and N Donors

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Chinese Journal of Structural Chemistry 2011年第12期30卷 1820-1826页

作者： gus J.Palenika 胡盛志 Chemistry Department The University of Florida Department of Chemistry Institute of Physical ChemistryXiamen University

The influence of the lone pair of electrons in thallium complexes is analyzed using the bond valence sum *** length data for metal-organic Tl complexes were obtained from the Cambridge Structural Database（CSD）,and problems with searching the CSD file for Tl complexes are *** recommended R0 values for Tl（Ⅰ）-O of 2.162 ,Tl（Ⅲ）-O of 2.016 ,Tl（Ⅰ）-N of 2.286 ？,and for Tl（Ⅲ）-N of 2.014  used with b = 0.37 were derived from analyses of homoleptic Tl-O,Tl-N,and heteroleptic Tl-O and-N metal organic *** R0 values can be used to assign correctly the oxidation state of Tl in complexes containing any combination of Tl-O or Tl-N *** of questionable oxidation states for Tl complexes are *** R0 value for Tl（Ⅲ）-Cl of 2.300  was also determined.

关键词： thallium complex oxidation state bond valence parameter crystal structure

Livestock breeding for the 21st century: the promise of the editing revolution

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Frontiers of Agricultural Science and Engineering 2020年第2期7卷 129-135页

作者： Chris PROUDFOOT gus MCFARLANE Bruce WHITELAW Simon LILLICO The Roslin Institute and Royal(Dick)School of Veterinary Studies University of EdinburghEaster BushMidlothianEH259RGUK

In recent years there has been a veritable explosion in the use of genome editors to create sitespecific changes,both in vitro and in vivo,to the genomes of a multitude of species for both basic research and ***,which form a vital component of most societies,are no *** selective breeding has been hugely successful at enhancing some production traits,the rate of progress is often slow and is limited to variants that exist within the breeding *** editing provides the potential to move traits between breeds,in a single generation,with no impact on existing productivity or to develop de novo phenotypes that tackle intractable issues such as *** such,genome editors provide huge potential for ongoing livestock development programs in light of increased demand and disease *** review will highlight some of the more notable agricultural applications of this technology in livestock.

关键词： cattle pig sheep chicken aquaculture CRISPR

Laser-driven electrodynamic implosion of fast ions in a thin shell

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Matter and Radiation at Extremes 2023年第5期8卷 73-81页

作者： S.Yu.gus’kov Ph.Korneev M.Murakami P.N.Lebedev Physical Institute of Russian Academy of Sciences 53 Leninskii Prospect119991 MoscowRussian Federation Institute of Laser Engineering Osaka University565-0871 OsakaJapan

Collision of laser-driven subrelativistic high-density ion flows provides a way to create extremely compressed ion conglomerates and study their *** paper presents a theoretical study of the electrodynamic implosion of ions inside a hollow spherical or cylindrical shell irradiated by femtosecond petawatt laser *** propose to apply a very effective mechanism for ion acceleration in a self-consistent field with strong charge separation,based on the oscillation of laser-accelerated fast electrons in this field near the thin *** electrons are generated on the outer side of the shell under irradiation by the intense laser *** is shown that ions,in particular protons,may be accelerated at the implosion stage to energies of tens and hundreds of MeV when a sub-micrometer shell is irradiated by femtosecond laser pulses with an intensity of 10^(21)–10^(23)W cm^(−2).

关键词： dynamic thin irradiated

Discovering the building blocks of atomic systems using machine learning:application to grain boundaries

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npj Computational Materials 2017年第1期3卷 212-218页

作者： Conrad W.Rosenbrock Eric R.Homer Gabor Csanyi gus L.W.Hart Department of Physics and Astronomy Brigham Young UniversityProvoUT 84602USA Department of Mechanical Engineering Brigham Young UniversityProvoUT 84602USA Engineering Laboratory University of CambridgeTrumpington StreetCambridge CB21PZUK

Machine learning has proven to be a valuable tool to approximate functions in high-dimensional ***,analysis of these models to extract the relevant physics is never as easy as applying machine learning to a large data set in the first *** we present a description of atomic systems that generates machine learning representations with a direct path to physical *** an example,we demonstrate its usefulness as a universal descriptor of grain boundary *** boundaries in crystalline materials are a quintessential example of a complex,high-dimensional system with broad impact on many physical properties including strength,ductility,corrosion resistance,crack resistance,and *** addition to modeling such properties,the method also provides insight into the physical“building blocks”that influence *** opens the way to discover the underlying physics behind behaviors by understanding which building blocks map to particular *** the structures are understood,they can then be optimized for desirable behaviors.

关键词： grain resistance corrosion

Petrogenesis, LA-ICP-MS zircon U-Pb geochronology and geodynamic implications of the Kribi metavolcanic rocks,Nyong Group, Congo craton

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Acta Geochimica 2022年第3期41卷 470-495页

作者： Hermine Mvodo Sylvestre Ganno gus Djibril Kouankap Nono Donald Hermann Fossi Philomene Estelle Nga Essomba Marvine Nzepang Tankwa Jean Paul Nzenti Department of Earth Sciences University of YaoundéIP.O.Box 812YaoundeCameroon Department of Geology HTTCUniversity of BamendaP.O.Box 39BambiliBamendaCameroon Institute for Geological and Mining Research P.O.Box 4110YaoundéCameroon Faculty of Mines and Petroleum Industries University of MarouaKaélé08MarouaCameroon

Metavolcanic rocks are well-exposed in the Kribi area within the Nyong Group, Congo craton, but their origin, age, and tectonic significance are poorly *** we report integrated field mapping and petrography,geochemistry, and LA-ICP-MS zircon U-Pb ages of these metavolcanic rocks to constrain their petrogenesis and geodynamic implications. The studied rocks consist of mafic granulite, garnet-amphibole gneiss, and garnet-biotite gneiss, and occur interbanded with sharp contact and intruded by syenite dyke. These metavolcanic rocks are classified as MORB-like tholeiitic to calc-alkaline basalts,basaltic andesite, and rhyodacite rocks with within-plate setting geochemical signatures. The metabasite rocks(basalt to basaltic andesite protolith) are likely the equivalent of a spinel peridotite product representing ~ 2–5 %partial melting of metasomatized mantle source, while the metarhyodacite rocks are derived from the fractional crystallization of the same parental magma. Zircon U-Pb data revealed that the rhyodacite rocks initially formed at2671 ± 51 Ma and underwent later metamorphism at2065 ± 55 Ma. The Neoarchean protolith age is comparable to the ca. 2628 Ma tholeiitic magmatism and ca.2666 Ma high-K granites, suggesting bimodal Neoarchean magmatic event within the Ntem Complex, while the metamorphic ages fall within the ca. 2100–2000 Ma highgrade tectono-metamorphic event attributed to Eburnean/Trans-Amazonian orogeny. At the regional scale,metavolcanic rocks with similar origins and ages are documented in the Sa o Francisco Craton in Brazil, suggesting comparable geodynamic evolution on both sides of the south Atlantic during the Paleoproterozoic.

关键词： Metavolcanic rocks MORB Within plate volcanic zone Mantle source Fractional crystallization Congo craton Cameroon

A General Algorithm for Calculating Irreducible Brillouin Zones

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Communications in Computational Physics 2022年第2期31卷 495-515页

作者： Jeremy J.Jorgensen John E.Christensen Tyler J.Jarvis gus L.W.Hart Department of Physics and Astronomy Brigham Young UniversityProvoUtah84602USA Department ofMathematics BrighamYoungUniversityProvoUtah84602USA

Calculations of properties of materials require performing numerical integrals over the Brillouin zone(BZ).Integration points in density functional theory codes are uniformly spread over the BZ(despite integration error being concentrated in small regions of the BZ)and preserve symmetry to improve computational *** points over an irreducible Brillouin zone(IBZ),a rotationally distinct region of the BZ,do not have to preserve crystal symmetry for greater *** freedom allows the use of adaptive meshes with higher concentrations of points at locations of large error,resulting in improved algorithmic *** have created an algorithm for constructing an IBZ of any crystal structure in 2D and *** algorithmuses convex hull and half-space representations for the BZ and IBZ to make many aspects of construction and symmetry reduction of the BZ *** algorithm is simple,general,and available as open-source software.

关键词： Brillouin zone irreducible Brillouin zone

Machine-learned interatomic potentials for alloys and alloy phase diagrams

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npj Computational Materials 2021年第1期7卷 139-147页

作者： Conrad W.Rosenbrock Konstantin Gubaev Alexander VShapeev Livia B.Pártay Noam Bernstein Gábor Csányi gus L.W.Hart Department of Physics and Astronomy Brigham Young UniversityProvoUTUSA84602 Skolkovo Institute of Science and Technology Skolkovo Innovation CenterNobel Str.3Moscow 143026Russia Department of Chemistry University of ReadingWhiteknightsReading RG66ADUK Department of Chemistry University of WarwickCoventry CV47ALUK US Naval Research Laboratory Center for Computational Materials ScienceWashingtonDC 20375USA Department of Engineering University of CambridgeTrumpington StreetCambridge CB21PZUK

We introduce machine-learned potentials for Ag-Pd to describe the energy of alloy configurations over a wide range of *** compare two different *** tensor potentials(MTPs)are polynomial-like functions of interatomic distances and *** Gaussian approximation potential(GAP)framework uses kernel regression,and we use the smooth overlap of atomic position(SOAP)representation of atomic neighborhoods that consist of a complete set of rotational and permutational invariants provided by the power spectrum of the spherical Fourier transform of the neighbor *** types of potentials give excellent accuracy for a wide range of compositions,competitive with the accuracy of cluster expansion,a benchmark for this *** both models are able to describe small deformations away from the lattice positions,SOAP-GAP excels at transferability as shown by sensible transformation paths between configurations,and MTP allows,due to its lower computational cost,the calculation of compositional phase *** the fact that both methods perform nearly as well as cluster expansion but yield off-lattice models,we expect them to open new avenues in computational materials modeling for alloys.

关键词： alloy alloys phase

Extreme matter compression caused by radiation cooling effect in gigabar shock wave driven by laser-accelerated fast electrons

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Matter and Radiation at Extremes 2021年第2期6卷 1-7页

作者： S.Yu.gus’kov P.A.Kuchugov G.A.Vergunova P.N.Lebedev Physical Institute of the Russian Academy of Sciences MoscowRussia Keldysh Institute of Applied Mathematics of the Russian Academy of Sciences MoscowRussia

Heating a solid material with laser-accelerated fast electrons is a particularly useful method for generating a plane powerful shock wave with a pressure of several hundred or even thousands of Mbar in the *** the front of such a powerful shock wave,dense plasma is heated to a temperature of several ***,a high rate of radiation energy loss occurs even in low-Z *** this paper,the strong compression of matter due to radiation cooling in a Gbar shock wave driven by fast electrons is studied using both computational and theoretical *** is shown that the effect of radiation cooling leads to compression of matter in the peripheral region of the shock wave to a density several times greater than the density at its *** a solid material by a petawatt flux of laser-accelerated fast electrons offers the opportunity to surpass the gigabar pressure level of plane shock waves generated by the impact of laser-accelerated *** pressures of about 100 Gbar can be achieved under laboratory conditions only when a spherical target is imploded under the action of a terawatt laser pulse.

关键词： laser shock wave

The concept of self-consistent field applied to the inviscid suspensions

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The concept of self-consistent field applied to the inviscid...