Study of the Graphitization of the Surface of Diamond with the Orientation of [111] Using the Method of Molecular Dynamics

2021 ◽  
Vol 47 (3) ◽  
pp. 276-279
Author(s):  
M. Yu. Arsent’ev
Keyword(s):  
Molecular Dynamics ◽  
Method Of Molecular Dynamics

Molecular Dynamics Simulations of High Energy Cascades in Iron

1994 ◽  
Vol 373 ◽  
Author(s):  
Roger E. Stoller
Keyword(s):  
Molecular Dynamics ◽  
Three Dimensional ◽  
High Energy ◽  
Dynamics Simulation ◽  
Method Of Molecular Dynamics ◽  
Energy Cascades ◽  
Iron Based ◽  
The Many ◽  
Property Changes ◽  
Dynamics Simulations

AbstractA series of high-energy, up to 20 keV, displacement cascades in iron have been investigated for times up to 200 ps at 100 K using the method of molecular dynamics simulation. Thesimulations were carried out using the MOLDY code and a modified version of the many-bodyinteratomic potential developed by Finnis and Sinclair. The paper focuses on those results obtained at the highest energies, 10 and 20 keV. The results indicate that the fraction of the Frenkel pairs surviving in-cascade recombination remains fairly high in iron and that the fraction of the surviving point defects that cluster is lower than in materials such as copper. In particular, vacancy clustering appears to be inhibited in iron. Some of the interstitial clusters were observed to exhibit an unexpectedly complex, three-dimensional morphology. The observations are discussed in terms of their relevance to microstructural evolution and mechanical property changes in irradiated iron-based alloys.

scholarly journals SPECTRAL FEATURES AND HYDROGEN BOND STRUCTURE OF AQUEOUS SOLUTIONS OF ETHANOL

2021 ◽  
pp. 30-33
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonds ◽  
Aqueous Solutions ◽  
Gaseous Medium ◽  
Water Molecules ◽  
Structural Reorganization ◽  
Intermolecular Hydrogen Bonds ◽  
Method Of Molecular Dynamics ◽  
Combined Use ◽  
Structure Of Aqueous Solutions

The aim of this work is develop an approach that makes it possible to study the spectral properties and structure of intermolecular hydrogen bonds in aqueous solutions of ethanol formed in systems whose existence in a gaseous medium or an isolated state is practically impossible. This approach bases on the combined use of infrared spectroscopy and molecular dynamics (MD) methods. An analysis give the structural reorganization of water molecules depending on the concentration of ethanol alcohol. It has been shown that the method of molecular dynamics with classical force fields makes it possible to explicitly take into account the molecules of the solvent and solute, and, thus, to investigate hydrogen bonds in the system and to interpret with the experimental data obtained by vibrational spectroscopy.

scholarly journals Molecular Dynamics Calculation of the Thermodynamic Properties of Methane

1975 ◽  
Vol 28 (3) ◽  
pp. 315 ◽  
Author(s):  
HJM Hanley ◽  
RO Watts
Keyword(s):  
Molecular Dynamics ◽  
Thermodynamic Properties ◽  
Specific Heat ◽  
Low Temperatures ◽  
Spherically Symmetric ◽  
Method Of Molecular Dynamics ◽  
Experimental Values ◽  
Dynamics Calculation ◽  
Liquid States ◽  
Three Body

Thermodynamic properties of methane in the dense gas and liquid states have been calculated by the method of molecular dynamics. The methane pair interactions were modelled using a spherically symmetric m-6-8 potential, and the most significant three-body and quantum effects were included. Agreement between calculated and experimental values for the energy and pressure is generally good except at low temperatures and high densities. The specific heat at constant volume is also briefly discussed.

Studying the mechanism of tissue optical clearing using the method of molecular dynamics

2017 ◽  
Author(s):  
K. V. Berezin ◽  
K. N. Dvoretskiy ◽  
M. L. Chernavina ◽  
V. V. Nechaev ◽  
A. M. Likhter ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Optical Clearing ◽  
Method Of Molecular Dynamics ◽  
Tissue Optical Clearing

A Molecular Dynamics Study on Pressure Dependence of Ag Diffusion in Ag3SI

2010 ◽  
Vol 72 ◽  
pp. 337-342
Author(s):  
Masakazu Yarimitsu ◽  
Masaru Aniya
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
High Temperature ◽  
Pressure Dependence ◽  
Distribution Functions ◽  
Intermediate Temperature ◽  
Β Phase ◽  
Α Phase ◽  
Method Of Molecular Dynamics ◽  
Pair Distribution Functions

The pressure dependence of the diffusion coefficient in the superionic α- and β-phases of Ag3SI has been studied by using the method of molecular dynamics. It is shown that in the high temperature α-phase, the Ag diffusion coefficient decreases with pressure. On the hand, in the intermediate temperature β-phase, the Ag diffusion coefficient exhibits a maximum at around 2.8 GPa. The structural origin of this behavior is discussed through the pressure dependence of the pair distribution functions.

New Approach for Predicting the Long-Term Behavior of Bentonite: The Unified Method of Molecular Dynamics and Homogenization Analysis

1997 ◽  
Vol 506 ◽  
Author(s):  
K. Kawamura ◽  
Y. Ichikawa ◽  
M. Nakano ◽  
K. Kitayama ◽  
H. Kawamura
Keyword(s):  
Molecular Dynamics ◽  
Molecular Model ◽  
New Approach ◽  
Method Of Molecular Dynamics ◽  
Bulk Scale ◽  
Long Term Behavior ◽  
The Unified Method ◽  
Dynamics Method ◽  
Unified Method

ABSTRACTFor predicting the long-term behavior of bentonite, we present a new and unified simulation procedure of Molecular Dynamics Method (MD) and Homogenization Analysis (HA). The MD is applied to establish molecular-scale bentonite properties and the HA is introduced to extrapolate the molecular model to the bulk-scale continuum model.

scholarly journals Влияние примесей легких элементов на скорость движения фронта кристаллизации в Ni и Ag: молекулярно-динамическое моделирование

2020 ◽  
Vol 46 (12) ◽  
pp. 6
Author(s):  
Г.М. Полетаев ◽  
И.В. Зоря
Keyword(s):  
Molecular Dynamics ◽  
Crystallization Front ◽  
Crystallization Rate ◽  
Local Deformation ◽  
Light Elements ◽  
Fcc Metals ◽  
Impurity Atoms ◽  
Method Of Molecular Dynamics ◽  
Effect Of Impurities ◽  
Concentration Of Impurities

The effect of impurities of light elements C, N, O on the velocity of motion of the crystallization front in fcc metals Ni and Ag was studied by the method of molecular dynamics. The dependences of the crystallization rate on the concentration of impurities are obtained. It is shown that the presence of impurities leads to a significant slowdown in the velocity of motion of the crystallization front in metals. Braking of the crystallization front by the impurity atoms is associated with the local deformation of the crystal lattice that they cause, and, as a rule, the greater this deformation, the stronger the impurity atoms inhibit the crystallization front.

scholarly journals Термофорез одноатомных частиц в открытых нанотрубках

2021 ◽  
Vol 63 (4) ◽  
pp. 564
Author(s):  
А.В. Савин ◽  
О.И. Савина
Keyword(s):  
Heat Transfer ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Heat Flow ◽  
Single Walled Carbon Nanotubes ◽  
Particle Movement ◽  
Thermal Phonon ◽  
Method Of Molecular Dynamics ◽  
Long Wave ◽  
Walled Carbon Nanotubes

Using the method of molecular dynamics, it is shown that thermophoresis of particles (atoms) inside single-walled carbon nanotubes (CNTs) is highly efficient. Placing a particle inside the CNT involved in heat transfer causes it to move in the direction of the heat flow at a constant speed, the value of which weakly depends on the length of the nanotube. The heat flow along the CNT leads to the formation of a constant thermophoresis force for the particles inside. The direction of this force coincides with the direction of heat transfer. The monatomic nature of the particle allowed us to numerically calculate this force and to determine the contribution to this force of interaction with each thermal phonon of the nanotube. It is shown that the magnitude of the force is almost completely determined by the interaction of the particle with long-wave bending phonons of the nanotube, which have a long free run path. Therefore, the speed of the particle movement and the value of the thermophoresis force depend weakly on the length of the nanotube, but are determined by the temperature difference at its ends. Because of this, the mode of thermophoresis of particles inside nanotubes is ballistic, not diffusive.

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