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Особенность в точке перехода от равновесной к метастабильной фазе металлического расплава
Письма в Журнал экспериментальной и теоретической физики. 2019. Т. 109. № 10. С. 689-693.
Equilibrium and metastable states of a liquid are studied near the liquid-crystal phase transition point in a metallic melt using a time-dependent four-point correlation function. This function was proposed earlier for revealing the collective atomic motion in equilibrium liquids. The characteristic changes in the behavior of liquid when it passes to the region of metastability are found. At the quantitative level, such changes manifest themselves in the specific features of the four-point correlation function in the region of crossover from the equilibrium to metastable state arising on isochoric cooling. As specific examples, the embedded atom models for copper and nickel are considered using the method of molecular dynamics
Norman G., Saitov I., Sartan R., Contributions to Plasma Physics 2019 Vol. 59 No. 6 P. e201800173
Warm dense hydrogen is studied in the region of fluid–fluid phase transition within
the framework of the density functional theory. We report a procedure of obtaining
metastable states and calculate the equation of state. Metastable states are diagnosed by pair correlation functions and values of conductivity. We obtain a strong
overlapping through the density of metastable and equilibrium ...
Added: October 30, 2019
Kondratyuk N., Pisarev V., Fluid Phase Equilibria 2019 Vol. 498 P. 151-159
Shear viscosity is one of the key subjects of molecular modeling studies since this quality is used in the development of lubricants. In this paper, we use molecular dynamics methods to predict viscosity dependence on pressure up to 1000 MPa for 2,2,4-trimethylhexane. The COMPASS class II force field is used to determine atomic interactions in ...
Added: October 21, 2019
Kalikin N., Budkov Y., Kolesnikov A. L. et al., Russian Journal of Physical Chemistry B 2021 Vol. 15 No. 7 P. 1166-1170
We present the results of calculation of the solvation free energy, based on the classical density functional theory, for a series of 1,2,4-thiadiazole derivatives in supercritical carbon dioxide at three temperatures (308.15, 318.15 and 128.15). Using the obtained data, the solubility values of the chosen compounds are determined. The correlation between the value of the ...
Added: January 28, 2022
Pisarev V., Kondratyuk N., Fluid Phase Equilibria 2019 Vol. 501 No. 112273 P. 1-11
We present a study of viscosities of n-pentane and binary and ternary methane–n-butane–n-pentane mixtures in liquid state at the temperature 360 K by the non-equilibrium molecular dynamics simulations with a modified fully flexible version of the all-atom TraPPE-EH force field. The Batchinski correlation is used to describe the viscosities of pure n-pentane. The calculated viscosity-density dependence ...
Added: October 21, 2019
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
Kondratyuk N., Pisarev V., Ewen J., Journal of Chemical Physics 2020 Vol. 153 No. 15 P. 154502
Computational predictions of the high-pressure viscosity of hydrocarbon mixtures could help to accelerate the development of fuels and lubricants with improved performance. In this study, we use molecular dynamics simulations to study the viscosity and density of methylcyclohexane, 1-methylnaphthalene, and their binary mixtures at 323 K and pressures of up to 500 MPa. The simulation ...
Added: October 26, 2020
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
Bakulin I., Kondratyuk N., Lankin A. et al., Journal of Chemical Physics 2021 No. 155 Article 154501
Polyethers are promising compounds for creation of electrochemical energy storage systems. Molecular dynamics method can facilitate the search of such compounds which have the most potential. However, application of this method requires verification of the force fields. We perform molecular dynamics calculations of the physical properties of the aqueous 1,4-dioxane solution (density, enthalpy of mixing, ...
Added: October 15, 2021
Kirova E. M., Pisarev V., Journal of Physics: Condensed Matter 2021 Vol. 33 No. 3 P. 034003-1-034003-12
In this paper, we simulate the nucleation and growth of crystalline nuclei in a molybdenum film cooled at different rates confined between two amorphous walls. We also compare the results for the wall-confined and wall-free systems. We apply the same methodology as in the work (Kirova and Pisarev 2019 J. Cryst. Growth 528 125266) which ...
Added: October 20, 2020
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
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
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
Norman G., Fleita D., Письма в Журнал экспериментальной и теоретической физики 2020 Т. 111 № 4 С. 251-256
Исследованы равновесные и метастабильные состояния кристалла и расплава в окрестности точки равновесного фазового перехода кристалл-расплав. Инструментом исследования выбран четырехточечный корреляционный коэффициент, предложенный ранее для выявления коллективных движений атомов в жидкости. В качестве примера рассматривается модель погруженного атома меди, используется метод молекулярной динамики. Обнаружен сильный гистерезис значений корреляционного коэффициента по путям изохорического перегрева кристалла до его ...
Added: February 18, 2020
Fleita D., Norman G., Pisarev V., Journal of Physics: Condensed Matter 2020 Vol. 32 No. 21 P. 214009
The previously discovered features of the temperature behaviour of four-point spatial correlators allow us to study transitions to metastable states. Similar integral characteristics simultaneously study microscopic effects (vortex formation and clustering) and the effect of these phenomena on the thermodynamics of the whole system. It is shown that spatial and temporal behaviour of correlators in ...
Added: February 18, 2020
Gurina D., Budkov Y., Kiselev M. G., Journal of Molecular Liquids 2022 Vol. 352 Article 118758
A full-atomic classical molecular dynamics simulation of polylactide nanoparticle impregnation with carbamazepine in supercritical carbon dioxide was performed. The effect of temperature (333 K, 373 K), pressure (20 MPa, 40 MPa) and ethanol addition (1.7 mol.%) on the impregnation process was studied. Based on the solvent accessible surface area values it was concluded that a pressure increase and cosolvent addition ...
Added: February 19, 2022
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
Пенза : ПГУ, 2015
В сборник трудов включены доклады юбилейного ХХ-го Международного симпозиума «Надежность и качество», проходившего с 25 по 31 мая 2015 г. в городе Пензе.
Рассмотрены актуальные проблемы теории и практики повышения надежности и качества; эффективности внедрения инновационных и информационных технологий в фундаментальных научных и прикладных исследованиях, образовательных и коммуникативных системах и средах, экономике и юриспруденции; методов и ...
Added: May 31, 2015
IEEE, 2015
Added: March 16, 2015
Буров А.А., Герман А. Д., Косенко И. И., Космические исследования 2014 Т. 52 № 4 С. 307-312
The problem of planar oscillations of a pendulum with variable length suspended on the Moon’s surface is considered. It is assumed that the Earth and Moon (or, in the general case, a planet and its satellite, or an asteroid and a spacecraft) revolve around the common center of mass in unperturbed elliptical Keplerian orbits. We ...
Added: November 8, 2014
Roman Moskalenko, Evgeni Burovski, Shchur L., Journal of Physics: Conference Series 2021 Vol. 1740 Article 012057
We consider a spatially distributed evolutionary game based on the Prisoner’s
Dilemma with agents arranged on a three-dimensional simple cubic lattice. Comparing to twodimensional arrangements, we find that the larger number of neighbors favors the formation of
spatial chaos: the steady state of the game is chaotic unless the payoff parameter is small. ...
Added: January 23, 2021
Aaij R., Beteta C. A., Ustyuzhanin A. et al., Physical Review D - Particles, Fields, Gravitation and Cosmology 2020 No. 102 P. 071101
The Ξc0 baryon is unstable and usually decays into charmless final states by the c→sud¯ transition. It can, however, also disintegrate into a π- meson and a Λc+ baryon via s quark decay or via cs→dc weak scattering. The interplay between the latter two processes governs the size of the branching fraction B(Ξc0→π-Λc+), first measured ...
Added: December 2, 2020
Зеленый Л. М., Григоренко Е. Е., Малова Х. В. et al., Письма в Журнал экспериментальной и теоретической физики 2018 Т. 108 № 8 С. 586-599
В статье представлены наблюдения токовых конфигураций с магнитным широм в хвосте магнитосферы Земли спутниковым квартетом Cluster, и в солнечном ветре - спутником Wind. Показано, что в токовых конфигурациях с магнитным широм наблюдаются следующие структурные особенности: 1) утолщение токового слоя; 2) распределение плотности плазмы, асимметричное относительно плоскости слоя; 3) формирование асимметричного профиля плотности тока. Рассмотрены кинетические ...
Added: March 5, 2020
Сапронов А. А., Aaboud M., Journal of High Energy Physics 2017 Vol. 2017 No. 12 P. 1-78
This paper presents a measurement of the triple-differential cross section for the Drell-Yan process Z/γ * → ℓ + ℓ − where ℓ is an electron or a muon. The measurement is performed for invariant masses of the lepton pairs, m ℓℓ , between 46 and 200 GeV using a sample of 20.2 fb−1of pp collisions data at a centre-of-mass energy of s√=8s=8 TeV collected by the ATLAS detector at the LHC ...
Added: February 26, 2018
Молотков С. Н., Арбеков И. М., Журнал экспериментальной и теоретической физики 2017 Т. 152 № 1 С. 62-78
The proof of the security of quantum key distribution is a rather complex problem. Security is
defined in terms different from the requirements imposed on keys in classical cryptography. In quantum
cryptography, the security of keys is expressed in terms of the closeness of the quantum state of an eavesdropper
after key distribution to an ideal quantum state ...
Added: March 2, 2018