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## Флуктуации давления в неидеальной невырожденной плазме

High Temperature. 2014. Т. 52. № 4. С. 494-503.

Быстрый Р.Г., Лавриненко Я. С., Ланкин А. В., Морозов И.В., Норман Г. Э., Саитов И. М.

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 of the potential well that is independent of the temperature and the particle density. The requirements on the choice of the interaction potential parameters and the number of particles in a calculation cell are discussed. The free and bound states are not separated in any way, which makes it possible to take into account successively the influence of density effects in the electron state spectrum on the thermodynamic properties.

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

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

Morozov I., Reinholz H., Roepke G. et al., Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 2005 Vol. 71 P. 066408

The optical conductivity for dense Coulomb systems is investigated using molecular dynamics simulations
on the basis of pseudopotentials to mimic quantum effects. Starting from linear response theory, the
response in the long-wavelength limit k=0 can be expressed by different types of autocorrelation functions
sACF’sd such as the current ACF, the force ACF, or the charge density ACF. Consistent ...

Added: March 14, 2014

Norman G., Saitov I., Доклады Российской академии наук. Физика, технические науки (ранее - Доклады Академии Наук. Физика) 2017 Т. 474 № 6 С. 687-691

The density functional theory is used to calculate the equation of state and the proton-proton pair correlation functions in the range of hydrogen temperatures and densities where the fluid-fluid-phase transition is expected. The metastable states are considered. The critical temperature has been estimated to be ~4000 K. We propose a two-step mechanism: the partial ionization ...

Added: December 2, 2017

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

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

Morozov I., Valuev I. A., Journal of Physics A: Mathematical and Theoretical 2009 Vol. 42 P. 214044

The problem ofwave packet broadening in themethod ofwave packet molecular dynamics simulations of electron–ion nonideal plasmas is discussed. It is shown that when using a harmonic restrictive potential for the packet widths, simulation results depend strongly on the constraint parameter. Two new approaches to constraining the packet broadening in a less stringent way are analyzed: ...

Added: March 14, 2014

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

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

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

Raitza T., Reinholz H., Roepke G. et al., Journal of Physics A: Mathematical and Theoretical 2009 Vol. 42 P. 214048

Laser excited small metallic clusters are simulated using classical pseudo potential molecular dynamics simulations. Time-dependent distribution functions are obtained from the electron and ion trajectories in order to investigate plasma properties. The question of local thermodynamic equilibrium is addressed, and size effects are considered. Results for the electron distribution in phase space are given, which ...

Added: March 14, 2014

Bragin P. E., Kuznetsov A.S., Bocharova O. V. et al., Biochimica et Biophysica Acta - Biomembranes 2018 Vol. 1860 No. 12 P. 2486-2498

The interaction between the elements of the secondary structure is the key process, determining the spatial structure and activity of a membrane protein. The transmembrane (TM) helix-helix interaction is known to be especially important for the function of so-called type I or bitopic membrane proteins, which have small TM domains, consisting of a single ⍺-helix. ...

Added: September 25, 2018

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

Fleita D., Norman Genri E., Pisarev Vasily V., Journal of Physics: Conference Series 2018 Vol. 946 No. 1 P. 012102-1-012102-7

This paper discusses the results of the application method of spatial correlation functions on a glass-forming liquid of a pure metal melt by performing molecular dynamics simulations. We define a high-order correlation function that quantifies a spatial correlation of single-particle displacements in liquids and amorphous systems. Time dependencies of the different 4-point spatial functions for ...

Added: October 31, 2018

Pisarev V., Starikov S., Journal of Physics: Condensed Matter 2014 Vol. 26 P. 475401

Added: April 5, 2017

Дещеня В. И., Kondratyuk N., Ланкин А. В. et al., Журнал физической химии 2022 Т. 96 № 3 С. 373-380

The temperature dependence of density is calculated for an aqueous solution of sucrose by the molecular dynamics method. The coefficients of viscosity and diffusion are also obtained in the 273–343 K range of temperatures. The hydrodynamic radius of a sucrose molecule in an aqueous solution is calculated. The obtained data are compared with the experimental ...

Added: October 24, 2022

Aseev L. V., Chugunov A. O., Efremov R. et al., Journal of Bacteriology 2013 Vol. 195 No. 1 P. 95-104

Ribosomal protein S2 is an essential component of translation machinery, and its viable mutated variants conferring distinct
phenotypes serve as a valuable tool in studying the role of S2 in translation regulation. One of a few available rpsB mutants,
rpsB1, shows thermosensitivity and ensures enhanced expression of leaderless mRNAs. In this study, we identified the nature of ...

Added: November 14, 2013

NY : Nova Science Publishers, Inc., 2017

In this book, the original papers have been collected that demonstrate the efficient use of the computer molecular dynamics (MD) simulation methods for the studying of nanoscale phenomena in the materials and life sciences. This volume contains the Proceedings of the International Symposium KSCMBS-2016 ”Khujand Symposium on Computational Materials and Biological Sciences” (10 th Japan–Russia ...

Added: November 14, 2017

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

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

Morozov I.V., Kazennov A. M., Bystryi R.G. et al., Computer Physics Communications 2011 Vol. 182 P. 1974-1978

We report on simulation technique and benchmarks for molecular dynamics simulations of the relaxation processes in solids and liquids using the graphics processing units (GPUs). The implementation of a manybody potential such as the embedded atom method (EAM) on GPU is discussed. The benchmarks obtained by LAMMPS and HOOMD packages for simple Lennard-Jones liquids and ...

Added: October 28, 2013

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., Norman G. E., Insepov Z. et al., Physical Review Special Topics - Accelerators and Beams 2012 Vol. 15 P. 053501

This paper describes the surface environment of the dense plasma arcs that damage rf accelerators, tokamaks, and other high gradient structures. We simulate the dense, nonideal plasma sheath near a metallic surface using molecular dynamics (MD) to evaluate sheaths in the non-Debye region for high density, low temperature plasmas. We use direct two-component MD simulations ...

Added: October 28, 2013

Norman G., Saitov I., Успехи физических наук 2021 Т. 191 № 11 С. 1153-1186

Recently developed experimental methods for the generation and diagnostics of nonideal plasma and warm dense
matter are reviewed. Modern theoretical methods applied to solve the problem of fluid±fluid phase transitions, including the plasma phase transition, are considered. Quantum simulation methods and the results obtained in the chemical model of plasma are analyzed. Particular attention is paid ...

Added: October 29, 2022