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Перегляд Functional Materials за темою

Перегляд Functional Materials за темою "Modeling and simulation"

Результати 1-20 з 137

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3D composite particles

Maslovsky, Yu.N.; Slipushenko, S.V.; Tur, A.V.; Yanovsky, V.V. (Functional Materials, 2015)

The simple model of three-dimensional particle with internal degrees of freedom that interact with each other is proposed. The typical kinematic modes of motion of such particle with a small number of internal degrees of ...
Ab-initio modeling of the short range order in Fe-N and Fe-C austenitic alloys

Timoshevskii, A.N.; Yablonovskii, S.O. (Functional Materials, 2011)
About theoretical peculiarities of lowest excitations in modified nanodiamond color centers

Luzanov, A.V. (Functional Materials, 2017)

The moderate-size carbon nanoclusters with paramagnetic color centers are studied by using a rather good-working simplified scheme of CNDOL type. Various electronic structure aspects of the clusters are studied. These are ...
Advanced method of scintillator energy resolution test

Gektin, A.V.; Suzdal, V.S.; Boyarintsev, A.Yu.; Sobolev, A.V. (Functional Materials, 2019)

This work is devoted to the development of advanced method of scintillator energy resolution test. Separation of scintillation photons for different groups in accordance with statistical methods allows to extract some ...
An interrelation between the adsorption-desorption and surface diffusion mechanisms under concentration decomposition of an open submonoatomic overlayer

Feldman, E.P.; Gumennyk, K.V.; Stefanovich, L.I.; Terekhova, Yu.V. (Functional Materials, 2012)

Thermodynamic and kinetic formation of a sub-monoatomic adsorbed film under it precipitation from the atmosphere of vapor phase upon atomically smooth single-crystal surface in and subjected to rapid quenching is studied. ...
A semiempirical description of functionalized nanodiamonds with NV- color centers

Luzanov, A.V.; Zhikol, O.A.; Omelchenko, I.V.; Nizovtsev, A.P.; Kilin, S.Ya.; Puchkarchuk, A.L.; Puchkarchuk, V.A. (Functional Materials, 2016)

Possibilities of semiempirical AM1 method in descripting the nanodiamond spectral properties are investigated with the stress on the relevant functionalized systems containing nitrogen-vacancy color centers. We studied two ...
Autostabilization of temperature in systems with combined magnetic and resistive transition under electric current flow

Dzhezherya, Yu.I.; Tovstolytkin, A.I.; Klymuk, E.S.; Uspenskaya, L.S. (Functional Materials, 2010)
Band structure of LaPO₄

Syrotyuk, S.V.; Chornodolskyy, Ya.M.; Vistovskyy, V.V.; Voloshinovskii, A.S.; Gektin, A.V. (Functional Materials, 2013)

The calculations of band structure of LaPO₄ crystal of monoclinic and hexagonal lattice symmetry is performed using the PAW formalism and taking into account the strong local correlations in the PBE0 GGA approximation. The ...
Basis set effects on the structure of isomeric nitroanilines: the role of basis set expansion, additional diffuse and polarization functions within the frame of DFT and MP2 approaches

Omelchenko, I.V.; Shishkin, O.V. (Functional Materials, 2017)

Influence of the basis set on the geometrical parameters and structural aromaticity indices of isomeric nitroanilines was studied in the framework of MP2 and DFT methods (M06-2X functional). Series of cc-pV(N)Z and def2-(N)ZVP ...
Cascade model of X-ray M emission for the atoms of heavy metals

Borovoy, M.O.; Ishchenko, R.M. (Functional Materials, 2012)

Cascade model of X-ray M emission for the atoms of heavy metals is proposed that allows one to take into account the main channels of vacancy transfer from L to M electronic subshells, which are responsible for the generation ...
Characteristics of electomagnetic and magneto-static surface waves in metal-dielectric-ferrite-left handed waveguide layered structure

A.H. El-Astal; M.S. Hamada; M.M. Shabat (Functional Materials, 2008)

Some works have been carried out on studying metamaterials with negative electrical permittivity and negative magnetic permeability which called Left-handed materials (LHM), the propagation dispersion characteristics of ...
Characteristics of surface waves in LHM-ferrite-semiconductor waveguides

Mousa, H.M.; Abadla, M.M.; Shabat, M.M. (Functional Materials, 2011)
Chemical bond deviation in group VI hydrids

Okhrimenko, B.A.; Yushko, O.A.; Yablochkova, K.S. (Functional Materials, 2013)

Ab initio calculations of the chemical bond deviation in molecules were carried out using Gaussian 09 software. The results correlate with the estimations of the deviation angle obtained earlier using experimental data.
Chemical potential of gaseous medium for corundum single crystals growth

Kryvonosov, Ie.; Lytvynov, L. (Functional Materials, 2018)

A method has been proposed for evaluation of the chemical potential (ε) of the medium for corundum growth and annealing. It is based on the difference between aluminum and oxygen chemical potentials in corundum thermal ...
Comparison of different rough surface models for computer simulation of light collection in a scintillator/light guide system

Kilimchuk, I.V.; Tarasov, V.A. (Functional Materials, 2007)

A model of the reflecting surface has been developed that takes into account the data of the microface slope distribution for glass surfaces treated by various abrasives. These distributions were used to simulate the light ...
Compressive test and simulation of cassava stems using ANSYS

Zhang Jin; Xue Zhong; Zhang Yanlin; Song Deqing (Functional Materials, 2016)

Compression tests were conducted on cassava stems with a universal testing machine in order to determine their compressive strength limits, or the points at which the stems began to deform plastically. Based on the test, ...
Computer simulation of the compressive failure of porous material through Distinct Lattice Spring Model

You Shuang; Zhao Gaofeng; Ji Hongguang (Functional Materials, 2016)

This paper presents the computer simulation of dynamic failure process of porous material through a discrete numerical method. The motivation of this study is to investigate the influence of porous on the compressive failure ...
Control of radiation-conductive heat exchange at crystal growth from melt

Deshko, V.I.; Karvatskii, A.Ya.; Lenkin, A.V.; Lokhmanets, Yu.V. (Functional Materials, 2008)

The influence of radiation heat exchange in a crystal-melt system for different (from the point of view of optical properties) material classes and crystal growing methods (at constant crystal-melt system thickness and at ...
Converse magnetoelectricity in asymmetric magnetoelectric structures

Radchenko, G.S.; Radchenko, M.G. (Functional Materials, 2010)
Crystallization of a binary melt under the sample spontaneous cooling-down

Barannik, S.V.; Kanischev, V.N. (Functional Materials, 2010)

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Перегляд Functional Materials за темою "Modeling and simulation"

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