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## Properties of Solvate Shells and the Mobility of Ions, According to Molecular Dynamics Data

Russian Journal of Physical Chemistry A. 2016. Vol. 90. No. 5. P. 962-968.

Translator: L. Mosina

The solvated shells of an ion, its velocity autocorrelation functions, and diffusion coefficient D are found, and the interrelations between them are analyzed.

Kolotova L., Norman G., Pisarev V., Journal of Non-Crystalline Solids 2015 Vol. 429 P. 98-103

Added: April 5, 2017

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

Fleita D., Norman G., Pisarev V., Journal of Physics: Conference Series 2018 Vol. 946 P. 012102

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: February 18, 2020

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

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

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

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

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

Morozov I., Valuev I. A., Contributions to Plasma Physics 2012 Vol. 52 P. 140-144

The method ofWave Packet Molecular Dynamics Method (WPMD) is a promising replacement of the classical molecular dynamics for the simulations of many-electron systems including nonideal plasmas. In this contribution we report on a packet splitting technique where an electron is represented by multiple Gaussians, with mixing coefficients playing the role of additional dynamic variables. It ...

Added: October 28, 2013

Norman G., Stegailov V., Mathematical Models and Computer Simulations 2013 Vol. 5 No. 4 P. 305-333

The work is devoted to fundamental aspects of the classical molecular dynamics method, which was developed half a century ago as a means of solving computational problems in statistical physics and has now become one of the most important numerical methods in the theory of condensed state. At the same time, the molecular dynamics method ...

Added: March 19, 2014

Pisarev V., Zakharov S. A., Journal of Physics: Conference Series 2018 Vol. 946 P. 012100-1-012100-6

Molecular dynamics calculations are performed to calculate vapor–liquid equilibrium of methane–n-butane mixture. Three force-field models are tested: the TraPPE-UA united-atom forcefield, LOPLS-AA all-atom forcefield and a fully flexible version of the TraPPEEH all-atom forcefield. All those forcefields reproduce well the composition of liquid phase in the mixture as a function of pressure at the 300 ...

Added: November 15, 2017

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

Grabowski P. E., Markmann A., Morozov I.V. et al., Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 2013 Vol. 87 P. 063104

The wave packet molecular dynamics (WPMD) method provides a variational approximation to the solution of the time-dependent Schr¨odinger equation. Its application in the field of high-temperature dense plasmas has yielded diverging electron width (spreading), which results in diminishing electron-nuclear interactions. Electron spreading has previously been ascribed to a shortcoming of the WPMD method and has ...

Added: October 28, 2013

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

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

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

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

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

Added: April 5, 2017

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

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

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

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

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