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Стеклование переохлажденного расплава алюминия: молекулярно-динамическое иссследование
Журнал физической химии. 2015. Т. 89. № 5. С. 796-800.
Kondratyuk N., Lankin A., Norman G. et al., Journal of Physics: Conference Series 2015 Vol. 653 No. 012107 P. 1-9
Molecular modelling is used to calculate transport properties and to study relaxation of liquid n-triacontane (C30H62). The problem is important in connection with the behavior of liquid isolators in a pre-breakdown state. Two all-atom models and a united-atom model are used. Shear viscosity is calculated using the Green–Kubo formula. The force fields are compared with each other using the ...
Added: April 7, 2017
Panina I. S., Chugunov A., Efremov R., Russian Journal of Bioorganic Chemistry 2018 Vol. 44 No. 6 P. 653-664
The growing problem of antibiotic resistance in medicine raises the attention to antimicrobial substances that act on non-protein molecules, which have more conservative structure comparing to proteins or peptides. One of the most promising and studied targets is lipid II — the participant of the bacterial cell wall biosynthetic pathway. Lipid II is present in ...
Added: February 25, 2019
Kondratyuk N., Norman G., Stegailov V., Journal of Physics: Conference Series 2016 Vol. 774 No. 012039 P. 1-9
Molecular dynamics is applied to calculate diffusion coefficients of n-triacontane C30H62 using Einstein-Smoluchowski and Green-Kubo relations. The displacement 〈Δr2〉(t) has a subdiffusive part 〈Δr2〉 ~ t α, caused by molecular crowding at low temperatures. Longtime asymptotes of 〈v(0)v(t)〉 are collated with the hydrodynamic tail t-3/2 demonstrated for atomic liquids. The influence of these asymptotes on the compliance of Einstein-Smoluchowski ...
Added: April 7, 2017
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
Остроумова Г. М., Орехов Н. Д., Stegailov V., Diamond and Related Materials 2019 Vol. 94 P. 14-20
Formation of carbon nanoparticles is an important type of complex non-equilibrium processes that require precise atomistic theoretical understanding. In this work, we consider the process of ultrafast cooling of pure carbon gas that results in nucleation of an onion-like fullerene. The model is based on molecular dynamics simulation with the interaction between carbon atoms described ...
Added: February 22, 2019
Kondratyuk N., Norman G., Stegailov V., Polymer Science - Series A 2016 Vol. 58 No. 5 P. 825-836
With the use of n -triacontane models as examples, abnormal characteristics of diffusion that manifest themselves during the application of the Einstein–Smoluchowski relationship and the asymptotic behavior of velocity autocorrelation function of the molecule-mass centers that is used to calculate the diffusion coefficient via the Green–Kubo formula are investigated. On the basis of the data of complementary approaches, the ...
Added: April 10, 2017
Pyrkova D. V., Tarasova N. K., Krylov N. et al., Journal of Biomolecular Structure and Dynamics 2013 Vol. 31 No. 1 P. 87-95
Delineation and analysis of lateral clustering of lipids in model bilayers is an important step toward understanding of the physical processes underlying formation of lipid domains and rafts in cell membranes. Computer modeling methods represent a powerful tool to address the problem since they can detect clusters of only few lipid molecules – this issue ...
Added: November 14, 2013
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
Bystryi R.G., Morozov I.V., Journal of Physics B: Atomic, Molecular and Optical Physics 2015 Vol. 48 No. 01-5401 P. 1-7
Irradiation of nanosized metallic clusters by femtosecond laser pulses of moderate intensities (10^12 – 10^14 W/cm^2) leads to creation of the so-called electron–ion nanoplasma with size-dependent properties. Electron oscillations in such plasma are of interest in view of resonance absorption or probing of cluster dynamics in experiments. We study the electronic oscillations via molecular dynamics ...
Added: December 25, 2014
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
Kondratyuk N., Norman G., Stegailov V., Высокомолекулярные соединения. Серия А 2016 Т. 58 № 5 С. 519-531
With the use of n-triacontane models as examples, abnormal characteristics of diffusion that manifest themselves during the application of the Einstein–Smoluchowski relationship and the asymptotic behavior of velocity autocorrelation function of the molecule-mass centers that is used to calculate the diffusion coefficient via the Green–Kubo formula are investigated. On the basis of the data of complementary ...
Added: April 7, 2017
Трофимов Ю. А., Krylov N., Efremov R., International Journal of Molecular Sciences 2019 Vol. 20 No. 4285 P. 1-13
Solvation effects play a key role in chemical and biological processes. The microscopic properties of water near molecular surfaces are radically different from those in the bulk. Furthermore, behavior of water in confined volumes of nanometer scale, including transmembrane pores of ion channels, is especially nontrivial. Knowledge at the molecular level of structural and dynamic ...
Added: October 21, 2019
Sinitsa A., Lebedeva I., Polynskaya Y. et al., Physical Chemistry Chemical Physics 2021 Vol. 23 No. 1 P. 425-441
Molecular dynamics simulations show that a graphene nanoribbon with alternating regions which are one and three hexagons wide can transform into a hybrid 1D nanoobject with alternating double chains and polycyclic regions under electron irradiation in HRTEM. A scheme of synthesis of such a nanoribbon using Ullmann coupling and dehydrogenation reactions is proposed. The reactive ...
Added: June 20, 2021
Kirova E. M., Norman G., Pisarev V., 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. ...
Added: October 21, 2019
Timofeev A., Morozov I., Stegailov V. et al., Программные системы: теория и приложения 2014 Т. 5 № 1 С. 191-244
Рассматривается подход, позволяющий выявить, для каких задач нужны суперкомпьютеры эксафлопсного класса. Возможности подхода рассмотрены на примерах актуальных задач материаловедения, физики конденсированного вещества и плотной плазмы, для решения которых необходимо атомистическое моделирование на современных и создаваемых в настоящее время суперкомпьютерах. Для каждой задачи проведено соответствие между набором изучаемых явлений и требуемым уровнем быстродействия (числа ядер) вычислительной ...
Added: August 11, 2014
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
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
Reinholz H., Röpke G., Broda I. et al., Journal of Physics B: Atomic, Molecular and Optical Physics 2018 Vol. 51 No. 01-4001 P. 1-9
Nano-plasmas produced, for example, in clusters after short-pulse laser irradiation, can show collective excitations, as derived from the time evolution of fluctuations in thermodynamic equilibrium. Molecular dynamical simulations are performed for various cluster sizes. New data are obtained for the minimum value of the stationary cluster charge. The bi-local autocorrelation function gives the spatial structure ...
Added: December 4, 2017
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
Morozov I., Норман Г. Э., Журнал экспериментальной и теоретической физики 2005 Т. 127 № 2 С. 412-430
Плазменные волны и характер столкновений частиц в равновесной двухкомпонентной неидеальной плазме, состоящей из невырожденных электронов и однократно заряженных ионов, рассмотрены на основе моделирования методом молекулярной динамики (МД). Определены дисперсия частоты и декремента затухания ленгмюровских волн. Указан метод обобщения теории плазменных волн в идеальной плазме для расширения области применимости теории в сторону неидеальной плазмы. Определены проводимость ...
Added: March 14, 2014
Быстрый Р.Г., Лавриненко Я. С., Ланкин А. В. et al., Теплофизика высоких температур 2014 Т. 52 № 4 С. 494-503
Pressure fluctuations in equilibrium nonideal plasma are investigated by the method of classical molecular dynamics. Examples of plasma parameters at which the pressure fluctuation distribution function is not normal but can be approximated by the sum of two normal distributions were found. The electron-ion interaction is described by the Coulomb potential cutoff at the depth ...
Added: December 25, 2014
Kondratyuk N., Norman G., Stegailov V., Journal of Chemical Physics 2016 Vol. 145 No. 204504 P. 204504-1-204504-9
iffusion is one of the key subjects of molecular modeling and simulation studies. However, there is an unresolved lack of consistency between Einstein-Smoluchowski (E-S) and Green-Kubo (G-K) methods for diffusion coefficient calculations in systems of complex molecules. In this paper, we analyze this problem for the case of liquid n-triacontane. The non-conventional long-time tails of the velocity autocorrelation function ...
Added: April 7, 2017
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
Lavrinenko Y. S., Morozov I.V., Valuev I. A., Contributions to Plasma Physics 2016 Vol. 56 P. 448-458
The influence of boundary conditions for the classical and wave packet molecular dynamics (MD) simulations of nonideal electron-ion plasma is studied. We start with the classical MD and perform a comprehensive study of convergence of the per-particle potential energy and pressure with the number of particles using both the nearest image method (periodic boundaries) and ...
Added: June 28, 2016