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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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