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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Mironov V. L., Kerr Y. H., Kosolapova L. G., Savin I. V., Muzalevskiy K. V.
Заглавие : A temperature-dependent dielectric model for thawed and frozen organic soil at 1.4 GHz
Коллективы : Russian Science Foundation [14-17-00656]
Место публикации : IEEE J. Sel. Top. Appl. Earth Observ. Remote Sens.: IEEE-Institute Electrical and Electronics Engineers, 2015. - Vol. 8, Is. 9. - P.4470-4477. - ISSN 1939-1404, DOI 10.1109/JSTARS.2015.2442295. - ISSN 2151-1535
Примечания : Cited References:19. - This work was supported in part by a grant from the Russian Science Foundation under Project 14-17-00656
Предметные рубрики: moisture retrieval algorithm
active layer
validation
Ключевые слова (''Своб.индексиров.''): dielectric constant--dielectric losses--dielectric measurement--l-band--modeling--soil moisture--soil properties
Аннотация: A single-frequency dielectric model for thawed and frozen Arctic organic-rich (80%-90% organic matter) soil was developed. The model is based on soil dielectric data that were measured over the ranges of volumetric moisture from 0.007 to 0.573 cm3/cm3, dry soil density from 0.564 to 0.666 g/cm3, and temperature from 25°C to -30°C (cooling run), at the frequency of 1.4 GHz. The refractive mixing model was applied to fit the measurements of the soil's complex refractive index (CRI) as a function of soil moisture, with the values of temperature being fixed. Using the results of this fitting, the parameters of the refractive mixing model were derived as a function of temperature. These parameters involve the CRIs of soil solids as well as bound, transient, and free soil water components. The error of the dielectric model was evaluated by correlating the predicted complex relative permittivity (CRP) values of the soil samples with the measured ones. The coefficient of determination (R2) and the root-mean-square error (RMSE) were estimated to be R2 = 0.999, RMSE = 0.27 and R2 = 0.993, RMSE = 0.18 for the real and imaginary parts of the CRP, respectively. These values are in the order of the dielectric measurement error itself. The proposed dielectric model can be applied in active and passive remote-sensing techniques used in the areas with organicrich soil covers, mainly for the SMOS, SMAP, and Aquarius missions.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Mikhaleva N. S., Visotin M. A., Popov Z. I., Kuzubov A. A., Fedorov A. S.
Заглавие : Ab initio and empirical modeling of lithium atoms penetration into silicon
Место публикации : Comput. Mater. Sci.: Elsevier, 2015. - Vol. 109. - P.76-83. - ISSN 0927-0256, DOI 10.1016/j.commatsci.2015.06.024
Примечания : Cited References: 69. - The authors would like to thank the Institute of Computational Modeling SB RAS, Krasnoyarsk, Information Technology Centre Novosibirsk State University, for providing access to their computational resources. The reported study was supported by RFBR, research project No. 14-02-31071, 14-02-31309, 12-02-00640, by the Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools (project No. NSh-2886.2014.2), Increase Competitiveness Program of NUST "MISiS" (No. K2-2015-033). The authors also would like to thank Prof. Stephan Irle and L.R. Moskvina for fruitful discussions and helpful ideas.
Предметные рубрики: LONG CYCLE LIFE
CORE-LEVEL SPECTROSCOPY
CARBON-COATED SILICON
AUGMENTED-WAVE METHOD
ION BATTERIES
MOLECULAR-DYNAMICS
INTERATOMIC POTENTIALS
ELECTRONIC-STRUCTURE
CRYSTALLINE SILICON
SI(100)2X1 SURFACE
Ключевые слова (''Своб.индексиров.''): li-ion batteries--silicon--surface diffusion--li diffusion--density functional theory--molecular dynamics
Аннотация: A process of lithium atoms penetration into silicon (1 0 0) subsurface layers was investigated with the help of DFT method. It was shown that, while the concentration of lithium adatoms on reconstructed (1 0 0) silicon surface is low, the bonding energy of lithium atoms in the subsurface layers is smaller than the bonding energy on the surface, so lithium atoms are unlikely to migrate into the crystal. When the (1 0 0) silicon surface is covered by 2 layers of lithium, migration into the subsurface layer becomes favorable. In addition to this, the reconstruction of the surface changes to the form with symmetric dimers as the concentration increases. Thus, all possible lithium migration paths become energy-wise equal, so the rate of lithium atom transfer into silicon crystal rises. In addition to the ab initio calculations, an ad-hoc empirical interatomic potential was developed and the kinetics of lithium diffusion into silicon were studied. It was shown that lithium penetration proceeds in a layer-by-layer way with a sharp border between undoped and lithiated silicon. This is accounted for the fact that, once a tetrahedral interstice is occupied by a lithium atom, the migration barriers between the adjacent interstices become lower and the rate of diffusion increases. © 2015 Elsevier B.V. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov D.G., Kitaura K., Avramov P. V., Jensen J.H.
Заглавие : Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method
Место публикации : Chem. Phys. Lett. - 2009. - Vol. 477, Is. 1-3. - P.169-175. - JUL 28. - ISSN 0009-2614, DOI 10.1016/j.cplett.2009.06.072
Примечания : Cited Reference Count: 49. - Гранты: We thank Professor M. Suenaga of Kyushu University for continuing his development of the modeling software FACIO and its FMO interface. D. G. F. and K. K. were supported by the a Grant-in- Aid for Scientific Research (JSPS, Japan) and the Next Generation SuperComputing Project, Nanoscience Program (MEXT, Japan). J.H.J. was supported by a Skou Fellowship from the Danish Research Agency (Forskningsradet for Natur og Univers).Финансирующая организация: JSPS, Japan; Next Generation SuperComputing Project; MEXT, Japan; Danish Research Agency
Предметные рубрики: DENSITY-FUNCTIONAL THEORY
GEOMETRY OPTIMIZATIONS
SEMICONDUCTOR NANOWIRES
SILICON NANOWIRES
METHOD FMO
ENERGY
SURFACES
RECONSTRUCTION
CHEMISTRY
PROTEINS
Ключевые слова (''Своб.индексиров.''): energy gradients--fragment molecular orbital methods--future applications--geometry optimization--numerical criteria--silicon nanowires--molecular modeling--molecular orbitals
Аннотация: We have developed and implemented the analytic energy gradient for the bond detachment scheme in the fragment molecular orbital method (FMO) suitable to describe solids, and applied it to the geometry optimization of a silicon nanowire at several levels of theory. In addition, we have examined in detail the effects of the particular choice of the fragmentation upon the accuracy and introduced a number of numerical criteria to characterize the errors. The established route is expected to provide guidance for future applications of FMO to surfaces, solids and nanosystems. (C) 2009 Elsevier B. V. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Jiang X., Molokeev M. S., Dong L., Dong Z., Wang N., Kang L., Li X., Li Y., Tian C., Peng S., Li W., Lin Z.
Заглавие : Anomalous mechanical materials squeezing three-dimensional volume compressibility into one dimension
Место публикации : Nat. Commun. - 2020. - Vol. 11, Is. 1. - Ст.5593. - ISSN 20411723 (ISSN), DOI 10.1038/s41467-020-19219-5
Примечания : Cited References: 49. - The authors acknowledge Zhuohong Yin for useful discussions and the experimental time provided by the 4W2 beam line of Beijing Synchrotron Radiation Facility (BSRF). This work was supported by the National Scientific Foundations of China (Grants 51702330, 11974360, 51872297, 51890864, 21975132, and 21991143), the Youth Innovation Promotion Association in CAS (Grant 2017035 for X.J.), Young Elite Scientist Sponsorship Program by CAST (YESS), and Fujian Institute of Innovation (FJCXY18010201) in CAS
Аннотация: Anomalous mechanical materials, with counterintuitive stress-strain responding behaviors, have emerged as novel type of functional materials with highly enhanced performances. Here we demonstrate that the materials with coexisting negative, zero and positive linear compressibilities can squeeze three-dimensional volume compressibility into one dimension, and provide a general and effective way to precisely stabilize the transmission processes under high pressure. We propose a “corrugated-graphite-like” structural model and discover lithium metaborate (LiBO2) to be the first material with such a mechanical behavior. The capability to keep the flux density stability under pressure in LiBO2 is at least two orders higher than that in conventional materials. Our study opens a way to the design and search of ultrastable transmission materials under extreme conditions.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Shchugoreva I. A., Artyushenko P. V., Tomilin F. N., Morozov D. I., Mironov V. A., Moryachkov R. V., Kichkailo A. S.
Заглавие : Applying joint theoretical experimental research to aptamer modeling
Место публикации : Sib. Med. Rev. - 2021. - Vol. 2021, Is. 2. - P.105-106. - ISSN 18199496 (ISSN), DOI 10.20333/2500136-2021-2-105-106; Сиб. мед. обозрение
Примечания : Cited References: 4
Аннотация: The aim of the research. In this work we studied the structure of LC-18 DNA aptamer, which exhibits specific binding to lung adenocarcinoma cells. Obtain-ing the 3D structure of the aptamer is necessary for understanding the mechanism of binding of the aptamer to the target. Therefore, the aim of the research was modeling of the LC-18 aptamer spatial structure using combination of theoretical methods: DNA folding tools, quantum-chemical calculations and molecular dynamic simulations. Material and methods. The secondary structure of the LC-18 aptamer was predicted by using OligoAnalyzer and MFold online software under the conditions typical small-angle X-ray scattering (SAXS) experiment. The molecular modeling of the aptamer was carried out using the Avogadro program. For prediction of the structure two computational methods were used: quantum-mechanical method with third-order density-functional tight-binding (DFTB3) and molecular dynamics (MD) with force fields. Results. In this paper it was shown that molecular simulations can predict structures from the SAXS experiments. OligoAnalyzer and MFold web servers have been used to generate a set of several likely models. However, more accurate calculations have showed that these models do not predict the relative importance of isomers. Meanwhile, application of quantum-chemical and molecular dynamics calculations have showed reliable molecular structures which have a small deviations from the experimental SAXS curves. Conclusion. This study demonstrates the approach for modeling 3D structures of DNA-aptamers in solution using both experimental and theoretical meth-ods. It could be very helpful in designing more efficient aptamers based on results obtained from molecular simulations.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Korshunov M. A., Shabanov V. F.
Заглавие : Boson peak in low-frequency Raman spectra of polymethylmethacrylate
Место публикации : Optoelectron. Instrum. Data Proces.: Allerton Press, 2016. - Vol. 52, Is. 6. - P.580-584. - ISSN 87566990 (ISSN), DOI 10.3103/S875669901606008X
Примечания : Cited References: 23
Ключевые слова (''Своб.индексиров.''): boson peak--raman spectra--anharmonicity--modeling
Аннотация: The role of the local field, anharmonicity, and degree of disorder in the formation of the boson peak has been studied. The low-frequency Raman spectrum of a model polymethylmethacrylate crystal with disorder elements was calculated using the method of atom-atom potentials taking into account the effect of local fields on the spectrum. The calculations were carried out for a crystal containing rigid molecules of an isotactic polymethylmethacrylate oligomer and for a structure with flexible molecules. © 2016, Allerton Press, Inc.
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Вид документа : Статья из сборника (выпуск продолж. издания)
Шифр издания :
Автор(ы) : Ershov A. E., Bikbaev R. G., Rasskazov I. L., Gerasimov V. S., Timofeev I. V., Polyutov S. P., Karpov S. V.
Заглавие : Collective resonances in hybrid photonic-plasmonic nanostructures
Коллективы : International Conference on Metamaterials and Nanophotonics
Место публикации : J. Phys.: Conf. Ser. - 2020. - Vol. 1461, Is. 1. - Ст.012046. - DOI 10.1088/1742-6596/1461/1/012046
Примечания : Cited References: 11. - The reported study was funded by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science (Grant No. 18-42-240013); A.E. thanks the grant of the President of Russian Federation (agreement 075-15-2019-676)
Аннотация: We present the theoretical model to predict the spectral position of Rayleigh anomalies emerged in hybrid system consisting of periodic array of plasmonic nanodisks embeded into the middle of defect layer of 1D photonic crystal (PhC). The spectral positions of these new emerged Rayleigh anomalies agree well with the results of exact simulations with Finite-Difference Time-Domain (FDTD) method.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Prodaivoda G. T., Aleksandrov K. S., Vyzhva S. A., Nazarenko L. V.
Заглавие : Computation of effective elastic constants in anisotropic microseamy rocks
Место публикации : Geol. Geofiz. - 2000. - Vol. 41, Is. 3. - P.436-449. - ISSN 0016-7886
Примечания : Cited References: 25
Предметные рубрики: WAVE-PROPAGATION
SYMMETRY
Ключевые слова (''Своб.индексиров.''): anisotropy--modeling--orientation of microcracks--elastic waves
Аннотация: A generalized method of conditional moments for computation of effective elastic constants of anisotropic rocks with spatially oriented microcracks is considered. The method involves an additional operation of averaging of known solution data for a modeled rock of orthorhombic structure with ellipsoidal microcracks whose semiaxes are oriented along the coordinate axes. The averaging is performed using the distribution function of rock microcrack orientations, which is expanded into a series in terms of generalized spherical functions. The expansion coefficients are determined by an experiment. In calculating the effective elastic constants of anisotropic rocks, there are no constraints on the concentration of microcracks. We have studied the parameters of azimuthal anisotropy of elastic-wave velocities in modeled amphibolites with ellipsoidal hornblende grains oriented along the coordinate axes and with three-planar and spatially oriented systems of microcracks. The obtained results agree with experimental data of ultrasonic determinations of elastic constants for amphibolite samples.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Fedorov A. S., Vysotin M. A.
Заглавие : Development of the new empirical potential based on first-principles calculations of silicon nanostructures and its application to modeling of the amorphous silicon
Коллективы : Asian School-Conference on Physics and Technology of Nanostructured Materials, Азиатская школа-конференция по физике и технологии наноструктурированных материалов
Место публикации : Asian School-Conference on Physics and Technology of Nanostructured Materials. - 2013. - P.145-146
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10.

Вид документа : Статья из сборника (выпуск продолж. издания)
Шифр издания :
Автор(ы) : Mironov V. L., Molostov I. P., Scherbinin V. V.
Заглавие : Dielectric model of a mineral arctic soil thawed and frozen at 0.05-15 GHz
Коллективы : International Siberian Conference on Control and Communications
Место публикации : Int. Sib. Conf. on Control and Communicat. (SIBCON 2015): Proceedings: IEEE-Institute Electrical and Electronics Engineers, 2015. - P.1-7. - , DOI 10.1109/SIBCON.2015.7147146
Ключевые слова (''Своб.индексиров.''): arctic regions--dielectric model--dielectric relaxation--remote sensing--soil--temperature dependence--dielectric relaxation--moisture--remote sensing--soil moisture--soils--temperature--temperature distribution--thawing--thermodynamics--active and passive remote sensing--arctic regions--complex dielectric constant--dielectric modeling--soil dielectric constant--spectroscopic parameters--temperature dependence--thermodynamics parameters--soil surveys
Аннотация: The dielectric model for an arctic soil both thawed and frozen has been developed. The model is based on the soil dielectric measurements carried out in the ranges of gravimetric moisture from 0.01 to 0.43 g/g, dry soil density from 1.25 to 1.83 g/cm3, and temperature from 25 to -30°C (cooling run), in the frequency range 0.05-15 GHz. To fit the results of measurements of the soil complex dielectric constant as a function of soil moisture and wave frequency, the refractive mixing dielectric model in conjunction with the Debye multi-relaxation equations were applied. As a result, the spectroscopic parameters of dielectric relaxations for the bound, transient bound, and unbound soil water components were derived, being further complimented with the thermodynamics parameters to ensure a complete set of parameters of the temperature dependent multi-relaxation spectroscopic dielectric model for moist soils proposed. To calculate complex dielectric constant of soil, the following input variables have to be assigned: 1) density of dry soil, 2) gravimetric moisture, 3) wave frequency, and 4) temperature. The error of the dielectric model was evaluated in terms of RMSE, yielding the values RMSE of 0.53 and 0.43 for the soil dielectric constant and loss factor, respectively. These values appeared to be in the order of the dielectric measurement error itself. The dielectric model suggested can be applied in the active and passive remote sensing techniques in microwave to develop algorithms for retrieving soil moisture and freeze/thaw state of the topsoil in the Arctic regions. © 2015 IEEE.
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Belyaev B. A., Boev N. M., Izotov A. V., Solovev P. N.
Заглавие : Domain structure and magnetization reversal in multilayer structures consisting of thin permalloy films separated with nonmagnetic interlayers
Коллективы : Ministry of Science and Higher EducationMinistry of Science and Higher Education, PolandEuropean Commission
Место публикации : Russ. Phys. J. - 2021. - Vol. 64, Is. 6. - P.1160-1167. - ISSN 1064-8887, DOI 10.1007/s11182-021-02436-w. - ISSN 1573-9228(eISSN)
Примечания : Cited References: 30. - This work was financially supported by the Ministry of Science and Higher Education under agreement No. 075-11-2019-054 November 22, 2019
Предметные рубрики: MICROMAGNETIC CALCULATION
MAGNETOMETER
SIMULATION
NOISE
Аннотация: Using numerical micromagnetic modeling, we have investigated the development of domain structure and magnetization reversal in multilayer thin-film structures. The permalloy (Ni80Fe20) magnetic layers had the inplane uniaxial and perpendicular magnetic anisotropy. We found that as the thickness of nonmagnetic interlayers decreases, the in-plane configuration of magnetic moments in the permalloy layers transforms from a single domain state to stripe domains, which is caused by the increase of magnetostatic interaction between layers. In structures with "thick" interlayers, even weak magnetostatic interaction enforces the neighboring single domain permalloy layers to have opposite orientations of magnetic moments. The saturation field of such samples increases linearly with the number of layers. By analyzing the dynamic characteristics of multilayers, we determined the optimum number of layers ensuring the maximum conversion efficiency of wideband microwave microstrip sensors of weak magnetic fields.
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12.

Вид документа :
Шифр издания :
Автор(ы) : Mamalis D., Manolakos D.E., Kladas A.G., Koumoutsos A.K., Ovchinnikov S. G.
Заглавие : Electromagnetic forming of aluminum alloy sheet using a grooved die: numerical modeling
Место публикации : Phys. Met. Metallogr. - Vol. 102, Suppl. 1, Chapter 13. - P.S90-S93. - DOI 10.1134/S0031918X06140237
Примечания : Cited References: 3
Аннотация: A commercial ANSYS FE Code is employed for the simulation of the electromagnetic sheet-metal forming into a grooved die. An industrial pancake coil is considered as the forming tool. The deformation characteristics of the sheet (workpiece) as well as the electromagnetic parameters of the high-energy process are calculated numerically. An equivalent-circuit method is used to validate the electromagnetic model. The results from both analyses are in good agreement.
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Tomilin F. N., Fedorov A. S., Artyushenko P. V., Ovchinnikov S. G., Ovchinnikova T. M., Tsikalova P. E., Soukhovolsky V. G.
Заглавие : Estimation of the thermal and photochemical stabilities of pheromones
Место публикации : J. Mol. Model. - 2018. - Vol. 24, Is. 11. - Ст.323. - ISSN 16102940 (ISSN), DOI 10.1007/s00894-018-3859-5
Примечания : Cited References: 35. - This study was supported by the Russian Foundation for Basic Research, Government of the Krasnoyarsk Territory, and the Krasnoyarsk Territorial Foundation for Support of Scientific and R&D Activities, project no. 16-44-243019 and the Russian Foundation for Basic Research, project no. 15-02-06869 and no. 16-04-00132.
Ключевые слова (''Своб.индексиров.''): kinetic stability--atomic structure--density functional theory--excited states--terpenes
Аннотация: The correlation between the kinetic stability of molecules against temperature and variations in their geometric structure under optical excitation is investigated by the example of different organic pheromone molecules sensitive to temperature or ultraviolet radiation using the density functional theory. The kinetic stability is determined by the previously developed method based on the calculation of the probability of extension of any structural bond by a value exceeding the limit value Lмах corresponding to the breaking of the bond under temperature excitation. The kinetic stability calculation only requires the eigenfrequencies and vibrational mode vectors in the molecule ground state to be calculated, without determining the transition states. The weakest bonds in molecules determined by the kinetic stability method are compared with the bond length variations in molecules in the excited state upon absorption of light by a molecule. Good agreement between the results obtained is demonstrated and the difference between them is discussed. The universality of formulations within both approaches used to estimate the stability of different pheromone molecules containing strained cycles and conjugated, double, and single bonds allows these approaches to be applied for studying other molecules.
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Wigneron J. P., Chanzy A., Kerr Y. H., Lawrence H., Shi J. C., Escorihuela M. J., Mironov V. L., Mialon A., Demontoux F., de Rosnay P., Saleh-Contell K.
Заглавие : Evaluating an improved parameterization of the soil emission in L-MEB
Коллективы : Workshop on Remote Sensing and Modeling of Surface Properties (2nd; Jun 09-11, 2009; Toulouse, France)
Место публикации : IEEE Trans. Geosci. Remote Sensing: IEEE-Institute Electrical and Electronics Engineers, 2011. - Vol. 49, Is. 4. - P.1177-1189. - ISSN 0196-2892, DOI 10.1109/TGRS.2010.2075935
Примечания : Cited References: 26
Предметные рубрики: BAND MICROWAVE EMISSION
SURFACE-ROUGHNESS
1.4 GHZ
MODEL
MOISTURE
LAND
RADIOMETER
FREQUENCY
FIELDS
SPACE
Ключевые слова (''Своб.индексиров.''): microwave remote sensing--radiometry--roughness--soil moisture (sm)--soil moisture and ocean salinity (smos)--soil surface
Аннотация: In the forward model [L-band microwave emission of the biosphere (L-MEB)] used in the Soil Moisture and Ocean Salinity level-2 retrieval algorithm, modeling of the roughness effects is based on a simple semiempirical approach using three main "roughness" model parameters: H-R, Q(R), and N-R. In many studies, the two parameters Q(R) and N-R are set to zero. However, recent results in the literature showed that this is too approximate to accurately simulate the microwave emission of the rough soil surfaces at L-band. To investigate this, a reanalysis of the PORTOS-93 data set was carried out in this paper, considering a large range of roughness conditions. First, the results confirmed that Q(R) could be set to zero. Second, a refinement of the L-MEB soil model, considering values of N-R for both polarizations (namely, N-RV and N-RH), improved the model accuracy. Furthermore, simple calibrations relating the retrieved values of the roughness model parameters H-R and (N-RH - N-RV) to the standard deviation of the surface height were developed. This new calibration of L-MEB provided a good accuracy (better than 5 K) over a large range of soil roughness and moisture conditions of the PORTOS-93 data set. Conversely, the calibrations of the roughness effects based on the Choudhury approach, which is still widely used, provided unrealistic values of surface emissivities for medium or large roughness conditions.
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Hsu, Hua-Shu, Chang Y.-Y., Chin Y.-Y., Lin H.-J., Chen C.-T., Sun S.-J., Zharkov S. M., Lin C.-R., Ovchinnikov S. G.
Заглавие : Exchange bias in graphitic C/Co composites
Место публикации : Carbon: Elsevier, 2017. - Vol. 114. - P.642-648. - ISSN 00086223 (ISSN), DOI 10.1016/j.carbon.2016.12.060
Примечания : Cited References: 54. - The authors would like to thank the Ministry of Science and Technology of the Republic of China, Taiwan, for financially supporting this research under Contract No. MOST 104-2112-M-153 -002 -MY3 (Hua-Shu Hsu), MOST 103-2112-M-213-004-MY3 (Hong-Ji Lin), and MOST 104-2112-M-390-001 (Shih-Jye Sun). We are thankful also to the President of Russia Program of support the leading scientific schools, grant NSh-7559,2016.2 (SGO).
Ключевые слова (''Своб.индексиров.''): carbides--carbon--dichroism--high resolution transmission electron microscopy--magnetoelectronics--transmission electron microscopy--x ray absorption--electronics production--exchange bias effects--experimental evidence--magnetic interactions--potential materials--spintronics application--theoretical modeling--x-ray magnetic circular dichroism--magnetic materials
Аннотация: The exchange bias (EB) effect, which is the shift of the hysteresis loop of a ferromagnet in direct contact with an antiferromagnet, is highly advantageous for the development of spintronics applications. Carbon (C) has been considered as a potential material in next generation electronics production as well as spintronics devices beyond silicon. Here we show experimental evidence for an EB in C/Co composites. The significant EB needs thermal annealing to occur. X-ray absorption spectra and transmission electron microscopy data of these samples reveal that Co carbides in as grown samples decompose and form graphitic C/Co interfaces after annealing. Using x-ray magnetic circular dichroism we have detected the C spins that are responsible for the EB. These results inspire a theoretical model to investigate the magnetic interactions in graphitic C/Co interfaces and interpret the observed results. © 2016 Elsevier Ltd
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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Bataleva Yu. V., Palyanov Yu. N., Borzdov Yu. M., Bayukov O. A., Sobolev N. V.
Заглавие : Experimental modeling of C0-forming processes involving cohenite and CO2-fluid in a silicate mantle
Место публикации : Dokl. Earth Sci. - 2018. - Vol. 483, Is. 1. - P.1427–1430. - ISSN 1028-334X, DOI 10.1134/S1028334X18110016. - ISSN 1531-8354 (eISSN)
Примечания : Cited References: 15. - This work was supported by the Russian Foundation for Basic Research (project no. 16–35–60024) and was performed as part of a State Assignment (project no. 0330–2016–0007).
Аннотация: Experimental studies were performed in the Fe3C–SiO2–(Mg,Ca)CO3 system (6.3 GPа, 1100–1500°C, 20–40 h). It is established that the carbide–oxide–carbonate interaction leads to the formation of ferrosilite, fayalite, graphite, and cohenite (1100 and 1200°С), as well as a Fe–C melt (1300°С). It is determined that the main processes in the system are decarbonation, redox-reactions of cohenite and a CO2-fluid, extraction of carbon from carbide, and crystallization of metastable graphite (± diamond growth), as well as the formation of ferriferous silicates. The interaction studied can be considered as a simplified model of the processes that occur during the subduction of oxidized crustal material to reduced mantle rocks.
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Tomilin F. N., Moryachkov R., Shchugoreva I., Zabluda V. N., Peters G., Platunov M. S., Spiridonova V., Melnichuk A., Atrokhova A., Zamay S. S., Ovchinnikov S. G., Zamay G. S., Sokolov A. Е., Zamay T. N., Berezovski M. V., Kichkailo A. S.
Заглавие : Four steps for revealing and adjusting the 3D structure of aptamers in solution by small-angle X-ray scattering and computer simulation
Место публикации : Anal. Bioanal. Chem. - 2019. - Vol. 411, Is. 25. - P.6723-6732. - ISSN 16182642 (ISSN), DOI 10.1007/s00216-019-02045-0
Примечания : Cited References: 51. - Authors are grateful to Ana Gargaun for English grammar correction. This work was funded in parts by the Ministry of Science and Higher Education of the Russian Federation; project 0287-2019-0007 the Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools (project no. SP-938.2015.5) and the grant of KSAI “Krasnoyarsk Regional Fund of Supporting Scientific and Technological Activities” for M.P., the internship “The study of the stacking of the secondary structure of DNA aptamers to thrombin” for R.M.
Аннотация: Nucleic acid (NA) aptamers bind to their targets with high affinity and selectivity. The three-dimensional (3D) structures of aptamers play a major role in these non-covalent interactions. Here, we use a four-step approach to determine a true 3D structure of aptamers in solution using small-angle X-ray scattering (SAXS) and molecular structure restoration (MSR). The approach consists of (i) acquiring SAXS experimental data of an aptamer in solution, (ii) building a spatial distribution of the molecule’s electron density using SAXS results, (iii) constructing a 3D model of the aptamer from its nucleotide primary sequence and secondary structure, and (iv) comparing and refining the modeled 3D structures with the experimental SAXS model. In the proof-of-principle we analyzed the 3D structure of RE31 aptamer to thrombin in a native free state at different temperatures and validated it by circular dichroism (CD). The resulting 3D structure of RE31 has the most energetically favorable conformation and the same elements such as a B-form duplex, non-complementary region, and two G-quartets which were previously reported by X-ray diffraction (XRD) from a single crystal. More broadly, this study demonstrates the complementary approach for constructing and adjusting the 3D structures of aptamers, DNAzymes, and ribozymes in solution, and could supply new opportunities for developing functional nucleic acids. [Figure not available: see fulltext.]. © 2019, Springer-Verlag GmbH Germany, part of Springer Nature.
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Pichugin K. N., Sadreev A. F.
Заглавие : Frequency comb generation for wave transmission through the nonlinear dimer
Коллективы : International Conference on Mathematical Modeling in Physical
Место публикации : J. Phys.: Conf. Ser.: IOP Publishing, 2015. - Vol. 574. - Ст.012037. - ISSN 1742-6588, DOI 10.1088/1742-6596/574/1/012037
Примечания : Cited References:18
Предметные рубрики: EQUATION
CAVITIES
Аннотация: We study dynamical response of the nonlinear dimer relative to monochromatic wave injected via the waveguide. We show existence of a domain in space of frequency and injected amplitude where the stationary solutions of the time evolution equations do not exist. We present time dependent solutions which show that scattering waves carry multiple harmonics with frequencies spaced equidistantly.
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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Manakhov A., Kiryukhantsev-Korneev P., Michlicek M., Permyakova E., Dvorakova E., Polcak J., Popov Z., Visotin M. A., Shtansky D. V.
Заглавие : Grafting of carboxyl groups using CO2/C2H4/Ar pulsed plasma: Theoretical modeling and XPS derivatization
Место публикации : Appl. Surf. Sci. - 2018. - Vol. 435. - P.1220-1227. - ISSN 01694332 (ISSN), DOI 10.1016/j.apsusc.2017.11.174
Примечания : Cited References: 34. - Authors gratefully acknowledge the financial support of the Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST «MISiS» (№ K4-2016-005), implemented by a governmental decree dated 16th of March 2013, N 211. Authors acknowledge the project CEITEC 2020 (LQ1601) with financial support from the Ministry of Education, Youth and Sports of the Czech Republic (MEYS CR) under the National Sustainability Programme II. Part of the work (XPS analyses) was carried out with the support of CEITEC Nano Research Infrastructure (MEYS CR, 2016–2019) and COST CZ project LD15150 financed by MEYS CR.
Ключевые слова (''Своб.индексиров.''): plasma deposition--carboxyl functionalization--xps--derivatization--modeling
Аннотация: The grafting of carboxyl groups enhances cell adhesion and can be used for immobilization of different biomolecules onto plasma-treated materials. The process, however, was not well optimized due to lack of clear understanding of the mechanisms of carboxylic group incorporation into plasma and their grafting to polymer surface. In this work the deposition of COOH plasma polymers from CO2/C2H4/Ar pulsed discharge has been studied depending on the gas mixture and duty cycle. We have demonstrated that the CO2/C2H4/Ar plasma with adjustable thickness of COOH functionalized layer and high stability of the grafted functions in water is a better solution for the COOH surface functionalization compared to the thoroughly analyzed CO2 plasma. The concentration of different carbon environments and the density of COOH groups have been measured by using chemical derivatization combined with X-ray photoelectron spectroscopy. It has been found that the CO2/C2H4/Ar plasma mainly contains ester groups (COOC), the COOH/COOC ratio being between 0.03 and 0.08. The water stability of the COOH groups was significantly higher compared to ester environment, so immersing in water for 24 h allowed to increase the COOH/COOC ratio by a factor of 3. The mechanisms of the CO2 molecule attachment to hydrocarbon chains on the polymer surface and those located inside the plasma were modeled using ab initio calculations.
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Bataleva Y., Palyanov Y., Borzdov Y., Novoselov I., Bayukov O. A.
Заглавие : Graphite and diamond formation in the carbide–oxide–carbonate interactions (Experimental modeling under mantle P,T-conditions)
Место публикации : Minerals. - 2018. - Vol. 8, Is. 11. - Ст.522. - ISSN 2075163X (ISSN), DOI 10.3390/min8110522
Примечания : Cited References: 67. - The authors express their sincere thanks to the in-house Editor, the guest Academic Editor, and three anonymous Reviewers for helpful and constructive reviews. The authors thank S. Ovchinnikov for his assistance in implementation of Mössbauer spectroscopy measurements and A. Moskalev for his assistance in the work preparation.
Ключевые слова (''Своб.индексиров.''): cohenite--graphite--diamond--co2 fluid--carbonate--garnet--experiment--high pressure--lithospheric mantle--metasomatism
Аннотация: Experimental modeling of the formation of graphite and diamond as a result of carbide–fluid interactions was performed in the Fe3C–SiO2–Al2O3–(Mg,Ca)CO3 systems at 6.3 and 7.5 GPa and 1100–1650 °C. In the experiments with ƒO2-gradient (7.5 GPa, 1250–1350 °C), graphite + magnesiowüstite + garnet ± cohenite assemblage was formed. Graphite was produced through the redox interactions of carbide with carbonate or CO2 (reducing conditions), and redox reactions of magnesiowüstite and CO2 (oxidizing conditions). At 1450–1650 °C, crystallization of graphite, garnet, magnesiowüstite and ferrospinel, as well as generation of Fe2+,3+-rich carbonate–silicate melt occurred. This melt, saturated with carbon, acted as a medium of graphite crystallization and diamond growth on seeds. In the experiments without ƒO2-gradient (6.3 GPa), decarbonation reactions with the formation of CO2-fluid and Fe,Mg,Ca-silicates, as well as C0-producing redox reactions of CO2-fluid with cohenite were simultaneously realized. As a result, graphite (± diamond growth) was formed in assemblage with Fe2+,Fe3+,Mg-silicates and magnetite (1100–1200 °C), or with Fe3+-rich garnet and orthopyroxene (1300–1500 °C). It has been established that a potential mechanism for the crystallization of graphite or diamond growth is the oxidation of cohenite by CO2-fluid to FeO and Fe3O4, accompanied by the extraction of carbon from Fe3C and the corresponding reduction of CO2 to C0.
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