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## Glass transition of aluminum melt. Molecular dynamics study

Journal of Non-Crystalline Solids. 2015. Vol. 429. P. 98–103.

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

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

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

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

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

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

Lankin A. V., Norman G., Orekhov M., Russian Journal of Physical Chemistry A 2016 Vol. 90 No. 5 P. 962–968

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

Added: April 5, 2017

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

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

Added: April 5, 2017

Kirova E. M., Pisarev V., Journal of Physics: Conference Series 2016 Vol. 774 P. 1–6

Molecular dynamics study of shear viscosity behavior of liquid aluminum is performed. The embedded atom method potential is used at the simulation of isobaric cooling. The viscosity is calculated using the Green–Kubo formula. The stress autocorrelation functions are obtained in the range 300–1200 K. The calculated kinematic viscosity is in agreement with the experimental data ...

Added: April 4, 2017

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

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

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., 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

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

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

Kirova E. M., Norman G., Journal of Physics: Conference Series 2015 Vol. 653 P. 012106–012113

Viscosity and diffusion are chosen as an example to demonstrate the universality of diagnostics methods in the molecular dynamics method. To emphasize the universality, three diverse systems are investigated, which differ from each other drastically: liquids with embedded atom method and pairwise interatomic interaction potentials and dusty plasma with a unique multiparametric interparticle interaction potential. ...

Added: April 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

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

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

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

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

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