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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Nasluzov V. A., Rivanenkov V. V., Gordienko A. B., Neyman K. M., Birkenheuer U., Rosch N.
Заглавие : Cluster embedding in an elastic polarizable environment: Density functional study of Pd atoms adsorbed at oxygen vacancies of MgO(001)
Место публикации : J. Chem. Phys.: AMER INST PHYSICS, 2001. - Vol. 115, Is. 17. - P8157-8171. - ISSN 0021-9606, DOI 10.1063/1.1407001
Примечания : Cited References: 88
Предметные рубрики: TRANSITION-METAL ATOMS
AB-INITIO
OXIDE SURFACES
ELECTRONIC-PROPERTIES
ENERGY CALCULATIONS
MOLECULAR-DYNAMICS
MOTT-LITTLETON
MADELUNG FIELD
IONIC-CRYSTAL
MGO
Ключевые слова (''Своб.индексиров.''): atoms--binding energy--computer simulation--electron energy levels--electronic structure--magnesia--oxygen--palladium--polarization--probability density function--quantum theory--relaxation processes--charged defects--cluster embedding--elastic polarizable environment--electron affinity--oxygen vacancies--adsorption
Аннотация: Adsorption complexes of palladium atoms on F-s, F-s(+), F-s(2+), and O2- centers of MgO(001) surface have been investigated with a gradient-corrected (Becke-Perdew) density functional method applied to embedded cluster models. This study presents the first application of a self-consistent hybrid quantum mechanical/molecular mechanical embedding approach where the defect-induced distortions are treated variationally and the environment is allowed to react on perturbations of a reference configuration describing the regular surface. The cluster models are embedded in an elastic polarizable environment which is described at the atomistic level using a shell model treatment of ionic polarizabilities. The frontier region that separates the quantum mechanical cluster and the classical environment is represented by pseudopotential centers without basis functions. Accounting in this way for the relaxation of the electronic structure of the adsorption complex results in energy corrections of 1.9 and 5.3 eV for electron affinities of the charged defects F-s(+) and F-s(2+), respectively, as compared to models with a bulk-terminated geometry. The relaxation increases the stability of the adsorption complex Pd/F-s by 0.4 eV and decreases the stability of the complex Pd/F-s(2+) by 1.0 eV, but it only weakly affects the binding energy of Pd/F-s(+). The calculations provide no indication that the metal species is oxidized, not even for the most electron deficient complex Pd/F-s(2+). The binding energy of the complex Pd/O2- is calculated at -1.4 eV, that of the complex Pd/F-s(2+) at -1.3 eV. The complexes Pd/F-s and Pd/F-s(+) exhibit notably higher binding energies, -2.5 and -4.0 eV, respectively; in these complexes, a covalent polar adsorption bond is formed, accompanied by donation of electronic density to the Pd 5s orbital. (C) 2001 American Institute of Physics.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Wigneron J. -P., Chanzy A., Kerr Y. H., Shi J. -C., Mironov V. L., de Rosnay, Escorihuela M. -J., Cano A., Demontoux F., Grant J., Lawrence H., Mialon A., Saleh H.
Заглавие : Improved parameterisation of the soil emission in L-MEB
Коллективы : Microwave Radiometry and Remote Sensing of the Environment, specialist Meeting on
Место публикации : MicroRad: March 11-14, 2008, Firenze, Italy : proceedings. - 2008. - С. 123-128
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Flerov I.N., Gorev M.V.
Заглавие : Oxyfluorides and fluorides - new solid refrigerants
Коллективы : "Inorganic fluorides for chemistry and environment, Optics and electronics", International Meeting
Место публикации : International Meeting "Inorganic fluorides for chemistry and environment, Optics and electronics". - 2010. - P.31
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Lawrence H., Demontoux F., Wigneron J.-P., Mialon A., Tzong-Dar Wu., Mironov V. L., Liang Chen, Jianchen Shi, Kerr Y
Заглавие : L-Band Emission of Rough Surfaces: Comparison between Ex perimental Data and Different Modeling Approaches
Коллективы : Microwave Radiometry and Remote Sensing of the Environment, specialist Meeting on
Место публикации : 11th Specialist Meeting on Microwave Radiometry and Remote Sensing of the Environment, MicroRad 2010: Proceedings. - 2010. - С. 27–32
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Lamonova K.V., Zhitlukhina E.S., Babkin R.Y., Orel S.M., Pashkevich Y.G., Ovchinnikov S. G.
Заглавие : Intermediate-spin state of a 3D ion in the octahedral environment and generalization of the Tanabe - Sugano diagrams
Место публикации : The Journal of Physical Chemistry A (Dynamics, Kinetics, Environmental Chemistry, Spectroscopy, Structure, Theory): American Chemical Society, 2011. - Т. 115, № 46. - С. 13596-13604. - ISSN 1089-5639, DOI 10.1021/jp2071265. - ISSN 1520-5215(eissn)
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Malakhovskii A. V., Gnatchenko S. L., Kachur I. S., Piryatinskaya V. G., Sukhachev A. L., Temerov V. L.
Заглавие : Influence of magnetic ordering on electronic structure of Tb3+ ion in TbFe3(BO3)(4) crystal
Разночтения заглавия :авие SCOPUS: Influence of magnetic ordering on electronic structure of Tb 3+ ion in TbFe 3(BO 3) 4 crystal
Место публикации : Eur. Phys. J. B: SPRINGER, 2011. - Vol. 80, Is. 1. - P1-10. - ISSN 1434-6028, DOI 10.1140/epjb/e2011-10806-x
Примечания : Cited References: 28. - The work was supported by the Russian Foundation for Basic Researches grant No. 09-02-00171-a, and by OFN RAS Program 2.3.3.1.
Ключевые слова (''Своб.индексиров.''): abrupt change--absorption lines--crystal-field splitting--equilibrium geometries--exchange fields--excited electronic state--external magnetic field--ion environment--local environments--magnetic ordering--magnetic ordering temperatures--magnetically ordered state--optical absorption spectrum--singlet state--structural phase transition--sub-lattices--temperature intervals--temperature variation--absorption--crystal orientation--electric excitation--electronic structure--ground state--ions--light absorption--magnetic fields--magnetic moments--excited states
Аннотация: Optical absorption spectra of trigonal crystal TbFe3(BO3)(4) have been studied in the region of F-7(6) - D-5(4) transition in Tb3+ ion depending on temperature (2-220 K) and on magnetic field (0-60 kOe). Splitting of the Tb3+ excited states, both under the influence of the external magnetic field and effective exchange field of the Fe-sublattice, have been determined. Land, factors of the excited states have been found. Stepwise splitting of one of the absorption lines has been discovered in the region of the Fe-sublattice magnetic ordering temperature. This is shown to be due to the abrupt change of equilibrium geometry of the local Tb3+ ion environment only in the excited state of the Tb3+ ion. In general, the magnetic ordering is accompanied by temperature variations of the Tb3+ local environment in the excited states. The crystal field splitting components have been identified. In particular, it has been shown that the ground state (in D (3) symmetry approximation) consists of two close singlet states of A (1) and A (2) type, which are split and magnetized by effective exchange field of the Fe-sublattice. Orientations of magnetic moments of the excited electronic states relative to that of the ground state have been experimentally determined in the magnetically ordered state of the crystal. A pronounced shift of one of absorption lines has been observed in the vicinity of the TbFe3(BO3)(4) structural phase transition. The temperature interval of coexistence of the phases is about 3 K.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Demontoux F., Mironov V. L., Lawrence H., Kosolapova L.G., Wigneron J.-P., Kerr Y.
Заглавие : Modeling of the L-band emission and scattering of soil layers with consideration of moisture and temperature gradients
Коллективы : Microwave Radiometry and Remote Sensing of the Environment, specialist Meeting on
Место публикации : MicroRad: Proceedings. - Munich, 2012. - С. 1-3. - ISBN 978-1-4673-1470-1, DOI 10.1109/MicroRad.2012.6185240
Аннотация: The studies were designed to ensure correct inclusion of profiles into our model. These promising results will be followed by a validation stage. To do that, we have experimental data sets. We have moisture measurements (with the presence of gradients) and emissivities from the site of SMOSREX (nearly no temperature gradients). On the other hand, we have measurements of high temperature gradients, moisture, emissivity and bi static scattering coefficients from a measurement site in Siberia [8].
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Atuchin V. V., Chimitova O. D., Gavrilova T. A., Molokeev M. S., Bazarov B. G., Bazarova Zh. G.
Заглавие : Synthesis, Morphology and Thermal Properties of α-Eu2(MoO4)3 Faceted Microcrystals
Коллективы : International Symposium on Nanoscience and Nanoengineering: Nanomaterials for Renewable Energy and Clean Environment (27-30 June 2014; Urumqi, China)
Место публикации : International Symposium on Nanoscience and Nanoengineering: Nanomaterials for Renewable Energy and Clean Enviroment. - 2014
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Lobach K. A., Ovchinnikov S. G., Ovchinnikova T. M.
Заглавие : Specific features of insulator-metal transitions under high pressure in crystals with spin crossovers of 3d ions in tetrahedral environment
Коллективы : program for supporting leading scientific schools [NSh-2886.2014.2], Presidium of the Russian Academy of Sciences [2.16]
Место публикации : J. Exp. Theor. Phys.: MAIK Nauka-Interperiodica / Springer, 2015. - Vol. 120, Is. 1. - P.132-138. - ISSN 1063, DOI 10.1134/S1063776115010045. - ISSN 10906509(eISSN)
Примечания : Cited References:13. - This work was supported by the program for supporting leading scientific schools (project no. NSh-2886.2014.2) and by the Presidium of the Russian Academy of Sciences within program no. 2.16.
Аннотация: For Mott insulators with tetrahedral environment, the effective Hubbard parameter U eff is obtained as a function of pressure. This function is not universal. For crystals with d 5 configuration, the spin crossover suppresses electron correlations, while for d 4 configurations, the parameter U eff increases after a spin crossover. For d 2 and d 7 configurations, U eff increases with pressure in the high-spin (HS) state and is saturated after the spin crossover. Characteristic features of the insulator-metal transition are considered as pressure increases; it is shown that there may exist cascades of several transitions for various configurations.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ershov A. E., Gavrilyuk A. P., Karpov S. V., Semina P. N.
Заглавие : Effect of local environment in resonant domains of polydisperse plasmonic nanoparticle aggregates on optodynamic processes in pulsed laser fields
Коллективы : Russian Academy of Sciences [24.29, 24.31, III.9.5, 43, SB RAS-SFU (101), 3-9-5]
Место публикации : Chin. Phys. B: IOP Publishing, 2015. - Vol. 24, Is. 4. - Ст.047804. - ISSN 1674, DOI 10.1088/1674-1056/24/4/047804. - ISSN 17414199(eISSN)
Примечания : Cited References:25. - Project supported by the Russian Academy of Sciences (Grant Nos. 24.29, 24.31, III.9.5, 43, SB RAS-SFU (101), and 3-9-5).
Предметные рубрики: METAL NANOPARTICLES
GOLD NANOPARTICLES
OPTICAL-PROPERTIES
Ключевые слова (''Своб.индексиров.''): nanoparticle--surface plasmon--colloid aggregate--optodynamics
Аннотация: Interactions of pulsed laser radiation with resonance domains of multiparticle colloidal aggregates having an increasingly complex local environment are studied via an optodynamic model. The model is applied to the simplest configurations, such as single particles, dimers, and trimers consisting of mono- and polydisperse Ag nanoparticles. We analyze how the local environment and the associated local field enhancement by surrounding particles affect the optodynamic processes in domains, including their photomodification and optical properties.
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Mikhlin Y., Vorobyev S., Romanchenko A., Karasev S., Karacharov A., Zharkov S. M.
Заглавие : Ultrafine particles derived from mineral processing: A case study of the Pb-Zn sulfide ore with emphasis on lead-bearing colloids
Место публикации : Chemosphere: Elsevier, 2016. - Vol. 147. - P.60-66. - ISSN 00456535 (ISSN), DOI 10.1016/j.chemosphere.2015.12.096
Примечания : Cited References: 47. - This research was supported by the Russian Science Foundation, Grant No. 14-17-00280.
Предметные рубрики: GALENA DISSOLUTION
METALLIC COPPER
NANOPARTICLES
SOIL
ENVIRONMENT
SEPARATION
TRANSPORT
FLOTATION
WATER
SIZE
Ключевые слова (''Своб.индексиров.''): lead sulfide--lead-zinc ore--lead sulfide--ultrafine particles--aquatic nanoparticles
Аннотация: Although mining and mineral processing industry is a vast source of heavy metal pollutants, the formation and behavior of micrometer- and nanometer-sized particles and their aqueous colloids entered the environment from the technological media has received insufficient attention to date. Here, the yield and characteristics of ultrafine mineral entities produced by routine grinding of the Pb-Zn sulfide ore (Gorevskoe ore deposit, Russia) were studied using laser diffraction analysis (LDA), dynamic light scattering (DLS) and zeta potential measurement, microscopy, X-ray photoelectron spectroscopy, with most attention given to toxic lead species. It was revealed, in particular, that the fraction of particles less that 1 ?m in the ground ore typical reaches 0.4 vol. %. The aquatic particles in supernatants were micrometer size aggregates with increased content of zinc, sulfur, calcium as compared with the bulk ore concentrations. The hydrodynamic diameter of the colloidal species decreased with time, with their zeta potentials remaining about -12 mV. The colloids produced from galena were composed of 20-50 nm PbS nanoparticles associated with lead sulfate and thiosulfate, while the surface oxidation products at precipitated galena were largely lead oxyhydroxides. The size and zeta potential of the lead-bearing colloids decreased with time down to about 100 nm and from -15 mV to -30 mV, respectively. And, conversely, lead sulfide nanoparticles were mobilized before the aggregates during redispersion of the precipitates in fresh portions of water. The potential environmental impact of the metal-bearing colloids, which is due to the large-scale production and relative stability, is discussed. © 2015 Elsevier Ltd.
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Samoilo A. S., Atuchin V. V.
Заглавие : Influence of alkyl substituents in 1,3-diethyl-2-thiobarbituric acid on the coordination environment in M(H2O)2(1,3-diethyl-2-thiobarbiturate)2 M = Ca2+, Sr2+
Место публикации : J. Coord. Chem.: Taylor & Francis, 2016. - Vol. 69, Is. 6. - P.957-965. - ISSN 00958972 (ISSN), DOI 10.1080/00958972.2016.1149168
Примечания : Cited References: 42. - The study was carried out within the public task of the Ministry of Education and Science of the Russian Federation for research engineering of the Siberian Federal University in 2015-2016. V.V.A. is grateful to the Ministry of Education and Science of the Russian Federation for the financial support of the investigation.
Предметные рубрики: CRYSTAL-STRUCTURE
2-THIOBARBITURIC ACID
STRUCTURAL-CHARACTERIZATION
THIOBARBITURIC ACID
THERMAL-PROPERTIES
HYDROGEN-BOND
COMPLEXES
DIFFRACTION
NETWORKS
POLYMERS
Ключевые слова (''Своб.индексиров.''): 1,3-diethyl-2-thiobarbituric acid--alkaline earth metals--coordination compound--x-ray diffraction--thermal analysis
Аннотация: Two new isostructural complexes, [Ca(H2O)2(μ2-Detba-O,O′)2]n (1) and [Sr(H2O)2(μ2-Detba-O,O′)2]n (2) (HDetba = 1,3-diethyl-2-thiobarbituric acid), were synthesized and characterized by single-crystal and powder X-ray diffraction analysis, TG-DSC, FT-IR, and emission spectroscopy. The single-crystal X-ray diffraction data revealed that 1 and 2 are polymeric where M2+ (M = Ca, Sr) is a six-coordinate octahedral binding four Detba− ions and two water molecules. The octahedra are linked through bridging Detba− ions forming a 2-D layer. Two intermolecular hydrogen bonds O–H…S in the crystal form a 3-D net. The comparison of M(Detba)2 and M(Htba)2 (H2tba = 2-thiobarbituric acid) structures showed that the coordination number of metals in M(Detba)2 does not exceed six and there are no π–π interactions, unlike compounds with Htba−; Detba− ions are only bridges in HDetba coordination compounds. Thermal decomposition of 1 and 2 includes dehydration, which mainly ends at 200 °C, and organic ligand oxidation at 300–350 °C with a release of CO2, SO2, H2O, NH3, and isocyanate. Upon excitation at 220 nm, 1 and 2 exhibit an intense emission maximum at 557 nm.
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhandun V. S., Zamkova N. G., Ovchinnikov S. G., Sandalov I. S.
Заглавие : Self-consistent mapping of the ab initio calculations to the multi-orbital p-d-model: magnetism in a-fesi2 films as effect of local environment
Место публикации : Письма в Журн. эксперим. и теор. физ. - 2017. - Т. 106, Вып. 9. - С. 567-568. - ISSN 0370-274X, DOI 10.7868/S0370274X17210068
Примечания : Библиогр.: 1. - Full text of the paper is published in JETP Letters journal. DOI: 10.1134/S0021364017210044
Аннотация: To accurately translate the results obtained within density functional theory (DFT) to the language of many-body theory we suggest and test the following approach: the parameters of the formulated model are to be found from the requirement that the model self-consistent electron density and density of electron states are as close as possible to the ones found from the DFT-based calculations. The investigation of the phase diagram of the model allows us to find the critical regions in magnetic properties. Then the behaviour of the real system in these regions is checked by the ab initio calculations. As an example we studied the physics of magnetic moment (MM) formation due to substitutions of Si by Fe-atoms or vice versa in the otherwise non-magnetic alloy α-FeSi2. We find that the MM formation is essentially controlled by the interaction of Fe atoms with its next nearest atoms (NNN) and by their particular arrangement. The latter may result in different magnetic states at the same concentrations of constituents. Moreover, one of arrangements produces the counter-intuitive result: a ferromagnetism arises due to an increase of Si concentration in Fe1-xSi2+x ordered alloy. The existing phenomenological models associate the destruction of magnetic moment only with the number of Fe-Si nearest neighbors. The presented results show that the crucial role in MM formation is played by the particular local NNN environment of the metal atom in the transition metal-metalloid alloy.
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhandun V. S., Zamkova N. G., Ovchinnikov S. G., Sandalov I. S.
Заглавие : Self-consistent mapping of the ab initio calculations to the multi-orbital p-d-model: Magnetism in α-FeSi2 films as effect of local environment
Место публикации : JETP Letters. - 2017. - Vol. 106, Is. 9. - P.582-586. - ISSN 00213640 (ISSN), DOI 10.1134/S0021364017210044
Примечания : Cited References: 22. - This work was supported by the Russian Foundation for Basic Research projects # 14-02-00186, 17-02-00161 and by the Russian Foundation for Basic Research and Government of Krasnoyarsk Territory, projects # 16-42-243035, 16-42-242036, 17-42-240212. The authors thank A.S. Shinkorenko for the technical support.
Аннотация: To accurately translate the results obtained within density functional theory (DFT) to the language of many-body theory we suggest and test the following approach: the parameters of the formulated model are to be found from the requirement that the model self-consistent electron density and density of electron states are as close as possible to the ones found from the DFT-based calculations. The investigation of the phase diagram of the model allows us to find the critical regions in magnetic properties. Then the behaviour of the real system in these regions is checked by the ab initio calculations. As an example we studied the physics of magnetic moment (MM) formation due to substitutions of Si by Fe-atoms or vice versa in the otherwise non-magnetic alloy α-FeSi2. We find that the MM formation is essentially controlled by the interaction of Fe atoms with its next nearest atoms (NNN) and by their particular arrangement. The latter may result in different magnetic states at the same concentrations of constituents. Moreover, one of arrangements produces the counter-intuitive result: a ferromagnetism arises due to an increase of Si concentration in Fe1−xSi2+x ordered alloy. The existing phenomenological models associate the destruction of magnetic moment only with the number of Fe–Si nearest neighbors. The presented results show that the crucial role in MM formation is played by the particular local NNN environment of the metal atom in the transition metal-metalloid alloy.
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhandun V. S., Zamkova N. G., Ovchinnikov S. G., Sandalov I. S.
Заглавие : Self-consistent mapping: Effect of local environment on formation of magnetic moment in α-FeSi2
Место публикации : Phys. Rev. B: American Physical Society, 2017. - Vol. 95, Is. 5. - Ст.054429. - ISSN 10980121 (ISSN), DOI 10.1103/PhysRevB.95.054429
Примечания : Cited References: 47. - This work was supported by the Russian Fund for Basic Research, Government of Krasnoyarsk Territory and Krasnoyarsk Region Science and Technology Support Fund to the research Project No. 16-42-242036, No. 16-42-243035, and No. 17-42-240212, and by President of Russia programm for support of the leading scientific schools, Grant NSh-7559.2016.2. The authors would like to thank A. S. Shinkorenko for the technical support.
Аннотация: The Hohenberg-Kohn theorem establishes a basis for mapping the exact energy functional to a model one provided that their charge densities coincide. We suggest to use a mapping in a similar spirit, but here the parameters of the formulated multiorbital model should minimize the difference between the self-consistent charge and spin densities. The analysis of the model allows for detailed understanding of the role played by different parameters of the model in the physics of interest. After finding the areas of interest in the phase diagram of the model, we return to the ab initio calculations and check if the effects discovered are confirmed or not. Because of the last controlling step, we call this approach hybrid self-consistent mapping approach (HSCMA). As an example of the approach we present a study of the effect of silicon atoms substitution by the iron atoms and vice versa on the magnetic properties in the iron silicide α−FeSi2. We find that while the stoichiometric α−FeSi2 is nonmagnetic, the substitutions generate different magnetic structures depending on the type of local environment of the substitutional Fe atoms. Besides, contrary to the commonly accepted statement that the destruction of the magnetic moment is controlled only by the number of Fe-Si nearest neighbors, we find that actually it is controlled by the Fe-Fe next-nearest-neighbor hopping parameter. This finding led us to the counterintuitive conclusion: an increase of Si concentration in Fe1−xSi2+x ordered alloys may lead to ferromagnetism. The calculation within GGA-to-DFT confirms this conclusion.
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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Wigneron J. -P., Jackson T. J., O'Neill P., De Lannoy G., de Rosnay P., Walker J. P., Ferrazzoli P., Mironov V. L., Bircher S., Grant J. P., Kurum M., Schwank M., Munoz-Sabater J., Das N., Royer A., Al-Yaari A., Al Bitar A., Fernandez-Moran R., Lawrence H., Mialon A., Parrens M., Richaume P., Delwart S., Kerr Y.
Заглавие : Modelling the passive microwave signature from land surfaces: A review of recent results and application to the L-band SMOS & SMAP soil moisture retrieval algorithms
Место публикации : Remote Sens. Environ.: Elsevier, 2017. - Vol. 192. - P.238-262. - ISSN 00344257 (ISSN), DOI 10.1016/j.rse.2017.01.024
Примечания : Cited References: 187. - This research work was funded by CNES (Centre National d'Etudes Spatiales) through the Science TOSCA (Terre Océan Surfaces Continentales et Atmosphère) program. The authors wish to thank the three anonymous reviewers for their helpful comments and Sylvie Renaud (IMS) for fruitful discusions.
Ключевые слова (''Своб.индексиров.''): atmospheric temperature--climate models--moisture--moisture control--scanning antennas--soils--vegetation--experimental campaign--microwave brightness temperature--passive microwave signatures--semiempirical models--soil moisture retrievals--surface soil moisture--surface temperatures--system configurations--soil moisture
Аннотация: Two passive microwave missions are currently operating at L-band to monitor surface soil moisture (SM) over continental surfaces. The SMOS sensor, based on an innovative interferometric technology enabling multi-angular signatures of surfaces to be measured, was launched in November 2009. The SMAP sensor, based on a large mesh reflector 6 m in diameter providing a conically scanning antenna beam with a surface incidence angle of 40°, was launched in January of 2015. Over the last decade, an intense scientific activity has focused on the development of the SM retrieval algorithms for the two missions. This activity has relied on many field (mainly tower-based) and airborne experimental campaigns, and since 2010–2011, on the SMOS and Aquarius space-borne L-band observations. It has relied too on the use of numerical, physical and semi-empirical models to simulate the microwave brightness temperature of natural scenes for a variety of scenarios in terms of system configurations (polarization, incidence angle) and soil, vegetation and climate conditions. Key components of the inversion models have been evaluated and new parameterizations of the effects of the surface temperature, soil roughness, soil permittivity, and vegetation extinction and scattering have been developed. Among others, global maps of select radiative transfer parameters have been estimated very recently. Based on this intense activity, improvements of the SMOS and SMAP SM inversion algorithms have been proposed. Some of them have already been implemented, whereas others are currently being investigated. In this paper, we present a review of the significant progress which has been made over the last decade in this field of research with a focus on L-band, and a discussion on possible applications to the SMOS and SMAP soil moisture retrieval approaches. © 2017 Elsevier Inc.
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zamkova N. G., Zhandun V. S., Ovchinnikov S. G., Sandalov I. S.
Заглавие : Effect of local environment on moment formation in iron silicides
Место публикации : J. Alloys Compd.: Elsevier, 2017. - Vol. 695. - P.1213-1222. - ISSN 09258388 (ISSN), DOI 10.1016/j.jallcom.2016.10.248
Примечания : Cited References: 40. - This work was supported by the Grants of Russian Foundation for Basic Research № 14-02-00186, № 17-02-00161 and by the Grants of Russian Foundation for Basic Research and Government of Krasnoyarsk Territory № 16-42-243035, 16-42-242036. The authors would like to thank AS Shinkorenko for the technical support.
Ключевые слова (''Своб.индексиров.''): ab initio calculations--iron silicides--magnetic properties--multiorbital model--spin-crossover
Аннотация: he effect of local environment on the formation of magnetic moments on Fe atoms in iron silicides is studied by combination of ab initio and model calculations. The suggested model includes all Fe d- and Si p-orbitals, intra-atomic Coulomb interactions, inter-atomic Fe-Fe exchange and hopping of electrons to nearest and next nearest neighboring atoms. The parameters of the model are found from the requirement that self-consistent moments on atoms and density of states found from ab initio and model calculations within the Hartree-Fock approximation are close to each other as much as possible. Contrary to the commonly accepted statement that in the ordered Fe3Si and FexSi1−x alloys an increase of the Si concentration within nearest environment of Fe atoms results in a decrease of Fe magnetic moment we find that a crucial role in the formation of magnetic moments is played by the second coordination sphere of Fe atoms. Particularly, the Fe atoms have higher magnetic moments in amorphous films compared to the epitaxial ones due to decreasing the number of iron-atoms in the next nearest environment. Both our model and ab initio calculations confirm existence of known spin crossover with pressure and predict second crossover at higher pressure.
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18.

Вид документа : Статья из журнала
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Автор(ы) : Mikhlin Y., Romanchenko A., Vorobyev S., Karasev S., Volochaev M. N., Kamenskiy E., Burdakova E.
Заглавие : Ultrafine particles in ground sulfide ores: A comparison of four Cu-Ni ores from Siberia, Russia
Место публикации : Ore Geol. Rev.: Elsevier, 2017. - Vol. 81, Part 1. - P.1-9. - ISSN 0169-1368, DOI 10.1016/j.oregeorev.2016.10.024
Примечания : Cited References: 64. - This research was supported by the Russian Science Foundation, grant no. 14-17-00280.
Ключевые слова (''Своб.индексиров.''): cu-ni sulfide ores--ultrafine particles--mineral surfaces--colloids--beneficiation--environment
Аннотация: Nano-, submicro- and micrometer mineral particles may have an important role in beneficiation of metal ores and environmental impact, but their origin and characteristics are poorly understood. Here, we report data for the yield and the composition of fine fractions, and surfaces of several ground Cu-Ni sulfide ores studied using laser diffraction, scanning electron microscopy and energy dispersive X-ray analysis, X-ray photoelectron spectroscopy. Colloidal particles were characterized using dynamic light scattering, zeta-potential measurement, transmission electron microscopy and electron diffraction. The production of fines by dry milling was found to increase from about 0.01 vol.% to 0.2 vol.% for submicrometer particles and from ~ 0.5 vol.% to about 1.5 vol.% for particulate material less than 5 μm in the following order: Noril'sk disseminated low sulfide ore ≤ Noril'sk Cu-rich sulfide ore < Noril'sk valleriite ore < Kingash ore. For wet milling, the yield may be several times higher. Both surfaces of the milled ores and colloids were enriched in O, Mg, Si (largely as serpentine slimes) and depleted in sulfur, basic metals and iron, but colloidal valleriite, chalcopyrite, and oxidized pyrrhotite were found in the respective supernatants too. Typically, the colloidal particles form aggregates with an average hydrodynamic diameter of about 1 μm and a smaller number of ~ 5 μm species, except for valleriite ore, which exhibits a single size distribution peak at 2.7 μm. Zeta-potential, which characterizes the electric charge of the particles and dispersion stability of colloids, changed from − 25 mV for the low sulfide ore to about 0 mV for valleriite ore, and to + 15 mV for Kingash ore. Poor flotation recovery of metal from Kingash ore and Noril'sk valleriite ore is suggested to be due to both the large quantities and positive charge of hydrophilic ultrafine serpentine and/or magnesium hydroxide minerals. Resistance to oxidation and hence stability against aggregation of copper-bearing sulfide colloids in waste waters is expected to result in a negative impact on the environment.
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19.

Вид документа : Статья из журнала
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Автор(ы) : Artyushenko P. V., Tomilin F. N., Kuzubov A. A., Ovchinnikov S. G., Tsikalova P. E., Ovchinnikova T. M., Soukhovolsky V. G.
Заглавие : The stability of the pheromones of xylophagous insects to environmental factors: An evaluation by quantum chemical analysis
Место публикации : Biophysics: MAIK Nauka-Interperiodica / Springer, 2017. - Vol. 62, Is. 4. - P.532-538. - ISSN 00063509 (ISSN), DOI 10.1134/S0006350917040029
Примечания : Cited References: 50
Ключевые слова (''Своб.индексиров.''): insects--xylophages--pheromones--molecules--chemical properties--environment--impact--information--research--effectiveness
Аннотация: The ground and excited states of the pheromone molecules produced by xylophagous insects (the bark beetle Ips typographus L., the black fir sawyer beetle Monochamus urussovi Fisch., and the black pine sawyer M. galloprovincialis Oliv.) were modeled using a quantum chemical method utilizing DFT (density functional theory) with the B3LYP functional. The absorption wavelengths (energies) and dipole moments were calculated; the transitions of electrons from occupied to empty molecular orbitals were considered. The computed data were used to assess the stability of pheromone molecules exposed to environmental factors, such as solar radiation and humidity.
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20.

Вид документа : Статья из журнала
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Автор(ы) : Mironov V. L., Kosolapova L. G., Lukin Y. I., Karavaysky A. Yu., Molostov I. P.
Заглавие : Temperature- and texture-dependent dielectric model for frozen and thawed mineral soils at a frequency of 1.4 GHz
Место публикации : Remote Sens. Environ.: Elsevier, 2017. - Vol. 200. - P.240-249. - ISSN 00344257 (ISSN), DOI 10.1016/j.rse.2017.08.007
Примечания : Cited References: 27. - The study was supported by a grant from the Russian Foundation for Basic Research (project № 16-05-00572).
Ключевые слова (''Своб.индексиров.''): frozen mineral soils--dielectric measurements--dielectric model--unfrozen bound water--moistened ice--1.4 ghz
Аннотация: A single-frequency dielectric model at 1.4 GHz for frozen mineral soils was developed, with the temperature and gravimetric clay content varying from − 1 to − 30°C and from 9.1 to 41.3%, respectively. The model is based on the refractive mixing dielectric model and the dielectric data measured for the three typical soils collected in the Yamal tundra. The refractive mixing dielectric model was applied to fit the measured dielectric data as a function of soil moisture at a number of fixed temperatures. As a result, the parameters of the developed model were derived as a function of temperature and texture. This set of parameters consists of the maximum gravimetric fraction of unfrozen bound water and the values of the complex refractive indexes relating to soil solids, unfrozen bound water, and moistened ice. The developed model for frozen mineral soils in conjunction with the previously developed by us dielectric model for thawed mineral soils is considered as an integral dielectric model which is applicable for permittivity calculations of soil in both thawed and frozen states. The developed integral dielectric model for frozen and thawed mineral soils was validated using the dielectric data for five measured soils, and the statistical errors were estimated in terms of the root mean square error and the determination coefficient. In addition, the only known in the literature dielectric model for frozen soils suggested by Zhang was validated based on dielectric data for soils measured in this research. The comparative analysis proved substantially better accuracy of predictions in the case of the developed model as compared to those related to the Zhang model.
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