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Моделирование стеклования тонкого слоя расплава алюминия при сверхбыстром охлаждении в изобарических условиях
Письма в Журнал экспериментальной и теоретической физики. 2019. Т. 110. № 5. С. 343-347.
It is shown that a sharp increase in viscosity, a change in the decay rate of correlations, and the appearance
of nonequilibrium and transverse sound in a thin film of aluminum melt during rapid cooling occur in the
same temperature range. The analysis is performed using the shear stress autocorrelation functions calculated by the molecular dynamics method. The cooling rate dependences indicate the transition of the
metastable state into the amorphous one rather than a phase transition.
Kirova E. M., Pisarev V., Journal of Physics: Conference Series 2019 Vol. 1147 No. 012014 P. 1-5
In this study, the glass transition criteria based on the viscosity change and on the transverse sound propagation, that were obtained for the aluminum melt, are validated on the aluminum–copper film. Molecular dynamics method is used to study the isobaric cooling process. The glass transition temperature is estimated from the dependence of the oscillation damping ...
Added: February 6, 2019
Kolotova L., Norman G., Pisarev V., Journal of Non-Crystalline Solids 2015 Vol. 429 P. 98-103
Molecular dynamics study of transition from liquid aluminum into an amorphous state is carried out. Different
criteria for the glass transition are compared with each other: splitting of the second peak of the radial distribution
function, increasing of the number of atoms with icosahedron-like environment, increase of the selfdiffusion
activation energy, changes in the heat capacity. The discrepancy ...
Added: January 28, 2022
Kirova E. M., Pisarev V., Journal of Crystal Growth 2019 Vol. 528 P. 125266
We present a molecular dynamics (MD) study of size effect on the crystal nuclei geometry, formation and growth in supercooled tantalum film. The process is studied in a set of MD trajectories that are obtained by ultrafast cooling from the stable liquid phase to the temperature below the glass transition temperature. We describe the nucleation ...
Added: June 29, 2020
Kliavinek S. S., Kolotova L., Journal of Non-Crystalline Solids 2021 Vol. 571 P. 121052
The glass transition of supercooled Zr Nb melt was studied by molecular dynamics modeling. Glass transition temperature was determined using by different criteria such as change of the heat capacity, diffusion coefficient and viscosity, the obtained data are in good agreement with each other. It is shown, that elastic modulus rise with the decrease ...
Added: January 28, 2022
Kirova E. M., Norman G., Pisarev V., Журнал физической химии 2018 Т. 92 № 10 С. 1525-1530
The behavior of the autocorrelation functions of shearing stress and the kinematic viscosity coefficient during glass transition processes is studied by means of molecular dynamics using the example of liquid aluminum. A film of liquid metal cooled at a rate of 2·1012 K/s is simulated. The dependence of the kinematic viscosity coefficient on temperature is ...
Added: October 22, 2018
Kirova E. M., Norman G., Pisarev V., Computational Materials Science 2020 Vol. 172 Article 109367
We present the results of the study of changes in liquid properties during ultrafast cooling. The molecular dynamics (MD) method is used, with aluminum melt as an example. Based on the changes in shear stress autocorrelation functions (SACF) with temperature in an ensemble of MD trajectories, we develop three approaches to the study of melt ...
Added: June 29, 2020
Ay A. N., Zumreoglu-Karan, B., Kalinichev A. G. et al., Journal of Porous Materials 2020 Vol. 27 P. 735-743
Magnetic nanocomposites involving tetraborate ion (TB)-intercalated Mg–Al-layered double hydroxide (LDH) shell supported on magnesium ferrite core particles are synthesized, characterized, and compared with their non-magnetic analogues. The compositions of the obtained nanocomposites were determined and structural investigations were made by powder X-ray diffraction and Fourier transform infrared spectroscopy. Particle characteristics were examined by size distribution, ...
Added: February 26, 2020
Goryacheva E., Efremov R., Krylov N. et al., International Journal of Molecular Sciences 2023 Vol. 24 No. 7 Article 6403
The rapid development of new microscopy techniques for cell biology has exposed the
need for genetically encoded fluorescent tags with special properties. Fluorescent biomarkers of the
same color and spectral range and different fluorescent lifetimes (FLs) became useful for fluorescent
lifetime image microscopy (FLIM). One such tag, the green fluorescent protein BrUSLEE (Bright
Ultimately Short Lifetime Enhanced Emitter), having ...
Added: May 19, 2023
Kirova E. M., Pisarev V., Journal of Physics: Conference Series 2018 Vol. 946 P. 012115-1-012115-7
Molecular dynamics study of stress correlations and shear viscosity behavior of the rapidly cooled and re-heated liquid aluminum film is performed. The embedded atom method potential is used at the simulations. The stress correlation behavior is studied in the plane of the film and along the direction normal to the plane. The behavior of the ...
Added: November 16, 2017
Szczerba M., Kalinichev A. G., Kowalik M., Applied Clay Science 2020 Vol. 188 P. 105497
The siloxane surface of uncharged clays is known to be hydrophobic, which is supported by strong experimental and theoretical evidence. For the siloxane surface of charged clays, like smectites, the picture is not as clear. We are aiming to clarify this issue by molecular simulations in which smectite surface hydrophobicity is quantified through the separate ...
Added: February 26, 2020
Lohan S., Konshina A. G., Efremov R. et al., Journal of Medicinal Chemistry 2023 Vol. 66 No. 1 P. 855-874
A series of small (7- to 12-mer) amphipathic cationic peptides were designed and synthesized with the ultimate goal of creating a set of short helical peptides with broad-range bactericidal activity and good selectivity toward the bacterial cells. Activity analysis identified a lead 12-mer peptide 8b with broad spectrum activity against Gram-positive (MIC=3.1-6.2 µg/mL) and Gram-negative ...
Added: February 21, 2023
Li W., She Y., Andrey S. Vasenko et al., Nanoscale 2021 Vol. 13 No. 23 P. 10239-10265
Photoinduced nonequilibrium processes in nanoscale materials play key roles in photovoltaic and photocatalytic applications. This review summarizes recent theoretical investigations of excited state dynamics in metal halide perovskites (MHPs), carried out using a state-of-the-art methodology combining nonadiabatic molecular dynamics with real-time time-dependent density functional theory. The simulations allow one to study evolution of charge carriers ...
Added: June 18, 2021
Wu Y., Chu W., A.S. Vasenko et al., The Journal of Physical Chemistry Letters 2021 Vol. 12 P. 8699-8705
Lead-free metal halide perovskites are environmentally friendly and have favorable electro-optical properties; however, their efficiencies are significantly below the theoretical limit. Using ab initio nonadiabatic molecular dynamics, we show that common intrinsic defects accelerate nonradiative charge recombination in CsSnI3 without creating midgap traps. This is in contrast to Pb-based perovskites, in which many defects have ...
Added: September 8, 2021
Belonoshko Anatoly B., Willman J., Williams A. et al., AIP Conference Proceedings 2020 Vol. 2272 No. 1 P. 070055-1-070055-5
We present a new quantum accurate Spectral Neighbor Analysis Potential (SNAP) machine-learning potential for simulating carbon under extreme conditions of dynamic compression (pressures up to 1 TPa and temperatures up to 10,000 K). The development of SNAP potential involves (1) the generation of the training database comprised of the consistent and meaningful set of first-principles ...
Added: January 21, 2021
Kondratyuk N., Pisarev V., Fluid Phase Equilibria 2021 Vol. 544-545 Article 113100
In this paper, we use the molecular dynamics methods to predict the pressure-viscosity dependencies of model lubricant 1,1-diphenylethane up to 800 MPa along three isotherms: 37.8 °C, 60 °C and 98.9 °C. The precise COMPASS class II force field is used to determine atomic interactions in the model. The Green-Kubo method is used to calculate the shear viscosities. The time ...
Added: September 5, 2021
Orekhov N. D., Stegailov V., Carbon (the Netherlands) 2015 Vol. 87 P. 358-364
The graphite melting temperature remains poorly determined despite the considerable effort accomplished since the work of Bundy (1963). The absence of a consensus on its melting temperature at normal conditions has been considered as a technical problem that motivated more and more sophisticated experiments. The experimental evidences of the maximum on the graphite melting curve ...
Added: March 15, 2017
Panina I., Balandin S., Tsarev A. et al., International Journal of Molecular Sciences 2023 Vol. 24 No. 2 P. 1
To date, a number of lantibiotics have been shown to use lipid II — a highly conserved peptidoglycan precursor in the cytoplasmic membrane of bacteria — as their molecular target. The α-component (Lchα) of the two-component lantibiotic lichenicidin (Lchα), previously isolated from the Bacillus licheniformis VK21 strain, seems to contain two putative lipid II binding ...
Added: February 21, 2023
Garkul A., Stegailov V., Scientific Reports 2022 Vol. 12 No. 1 Article 13325
Unlike conventional first-order phase transitions, the kinetics of amorphous-amorphous transitions has been much less studied. The ultrasonic experiments on the transformations between low-density and high-density amorphous ice induced by pressure or heating provided the pressure and temperature dependencies of elastic moduli. In this article, we make an attempt to build a microscopic picture of these ...
Added: August 8, 2022
Kalikin N., Budkov Y., Kolesnikov A. L. et al., Fluid Phase Equilibria 2021 Vol. 544-545 Article 113096
Despite the modern level of development of computational chemistry methods and technological progress, fast and accurate determination of solvation free energy remains a huge problem for physical chemists. In this paper, we describe two computational schemes that can potentially solve this problem. We consider systems of poorly soluble drug compounds in supercritical carbon dioxide. Considering that the biggest contribution ...
Added: June 1, 2021
Priezjev N., Journal of Non-Crystalline Solids 2019 Vol. 518 P. 128-133
We investigate the effect of a single heat treatment cycle on the potential energy states and mechanical properties of metallic glasses using molecular dynamics simulations. We consider the three-dimensional binary mixture, which was initially cooled with a computationally slow rate from the liquid state to the solid phase at a temperature well below the glass ...
Added: January 28, 2019
Kolotova L., Norman G., Pisarev V., Журнал физической химии 2015 Т. 89 № 5 С. 796-800
С помощью метода молекулярной динамики исследовано стеклование переохлажденного расплава
алюминия при изобарном и изохорном охлаждении. Для моделирования алюминия используется
потенциал погруженного атома. Рассмотрены три критерия стеклования – расщепление второго
пика парной корреляционной функции, увеличение числа искосаэдрических кластеров и измене
ние энергии активации самодиффузии. Показано, что температуры стеклования, определенные по
этим трем критериям, совпадают в пределах погрешностей. По результатам моделирования опреде
лена ...
Added: January 28, 2022
Efremov R., International Journal of Molecular Sciences 2021 Vol. 22 No. 12 P. 1-20
To date, it has been reliably shown that the lipid bilayer/water interface can be thoroughly characterized by a sophisticated so-called “dynamic molecular portrait”. The latter reflects a combination of time-dependent surface distributions of various physicochemical properties, inherent in both model lipid bilayers and natural multi-component cell membranes. One of the most important features of biomembranes ...
Added: August 24, 2021
Gavryushkin P., Belonoshko Anatoly B., Sagatov N. et al., Crystal Growth & Design 2021 Vol. 21 No. 1 P. 65-74
Using molecular dynamics simulation and evolutionary metadynamic calculations, a series of structures were revealed that possessed enthalpies and Gibbs energies lower than those of aragonite but higher than those of calcite. The structures are polytypes of calcite, differing in the stacking sequence of close-packed (cp) Ca layers. The two- and six-layered polytypes have hexagonal symmetry P6322 ...
Added: January 21, 2021
Клявинек С. С., Kolotova L., Журнал экспериментальной и теоретической физики 2020 Т. 158 № 2(8) С. 314-328
Методом молекулярно-динамического моделирования исследован процесс стеклования переохлажденно
го расплава Zr–Nb. Получена зависимость критической скорости стеклования от процентного содержания
Nb в сплаве. Определено, что структура аморфного Zr–Nb состоит из взаимопроникающих икосаэдриче
ских кластеров. Для основных типов многогранников Вороного получены зависимости числа многогран
ников от процентного содержания Nb. Возрастание числа икосаэдров, соответствующих большему числу
соседей, объяснено с помощью разницы в размерах между ...
Added: January 28, 2022