scholarly journals Фазы в октамере воды: молекулярный подход

2017 ◽  
Vol 12 (2) ◽  
pp. 487-495 ◽  
Author(s):  
Е.Д. Белега ◽  
E.D. Belega
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Potential Energy ◽  
Interaction Potential ◽  
Point Of View ◽  
Molecular Dynamics Method ◽  
Dynamical Characteristics ◽  
Different Types ◽  
Dynamics Method

Results of modeling of phases and phase transition in the water octamer with TIP4P interaction potential from molecular point of view are presented. In the study the molecular dynamics method was applied. The advantage of using the dynamical characteristics of individual molecules in the cluster is shown, particularly, the distribution of the potential energy, to identify the phase of the cluster. The criteria for solid like and liquid like phases in the octamer are suggested and the connection isomer’s structures with dynamics are discussed. The role of different types of H-bonds (DDA- and DAA-type) in dynamical characteristics of the cluster is clarified.

scholarly journals Molecular dynamics of water clusters and interaction potentials

2019 ◽  
Vol 484 (6) ◽  
pp. 659-662 ◽  
Author(s):  
E. D. Belega ◽  
D. N. Trubnikov
Keyword(s):  
Molecular Dynamics ◽  
Liquid Phase ◽  
Hydrogen Bonds ◽  
Potential Energy ◽  
Dynamic Characteristics ◽  
Interaction Potential ◽  
Water Clusters ◽  
Molecular Dynamics Method ◽  
Interaction Potentials ◽  
Dynamics Method

The molecular dynamics method was used to analyze the dynamic characteristics of water clusters in the solid and liquid phase. A criterion is proposed for choosing the interaction potential, which is based on the distributions of the potential energy of cluster molecules in different phases. The connection of the obtained distributions with the dynamics and structure of the hydrogen bonds’ net of the cluster is shown.

Molecular Dynamics of the Properties of Fluid Film Induced by Fluid-Solid Interaction Potential Strength in Wedge Nanochannel

2014 ◽  
Vol 574 ◽  
pp. 133-137
Author(s):  
Yan Jia ◽  
Ping Ge Qu
Keyword(s):  
Molecular Dynamics ◽  
Interaction Potential ◽  
Interaction Strength ◽  
Potential Interaction ◽  
Molecular Dynamics Method ◽  
Fluid Film ◽  
Potential Strength ◽  
The Impact ◽  
Fluid Solid Interaction ◽  
Dynamics Method

Molecular dynamics method is applied to study the influence of fluid-solid interaction potential on the properties of fluid film in wedge nanochannel. The pressure and density are studied for a variety of potential interaction strength between the liquid and the solid. The impact of potential interaction strength between the liquid and the solid on the pressure is limitation. The density alongydirection is affected by the potential interaction strength. As the potential interaction strength is weak, the density of liquids can be affected easily.

Determination of surface tension by molecular dynamics methods for monatomic substances

2014 ◽  
Vol 10 ◽  
pp. 73-77
Author(s):  
V.L. Malyshev ◽  
D.F. Maryin ◽  
E.F. Moiseeva ◽  
N.A. Gumerov ◽  
I.Sh. Akhatov
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Surface Tension ◽  
Interaction Potential ◽  
Numerical Results ◽  
Molecular Dynamics Method ◽  
Gas System ◽  
Molecular Dynamics Methods ◽  
Dynamics Method

The results of the calculation of surface tension by the molecular dynamics method for the liquid-gas system based on the example of argon are presented in the article. The method was verified by comparing numerical results with experimental data. The results on the determination of the optimal trimming radius for the interaction potential are presented.

Quantum Molecular Dynamics Study on Energy Transfer to the Secondary Electron in Surface Collision Process of an Ion

2007 ◽  
Author(s):  
Masahiko Shibahara ◽  
Shin-Ichi Satake ◽  
Jun Taniguchi
Keyword(s):  
Molecular Dynamics ◽  
Energy Transfer ◽  
Potential Energy ◽  
Secondary Electron ◽  
Transfer Problem ◽  
Molecular Dynamics Method ◽  
Quantum Molecular Dynamics ◽  
Collision Process ◽  
Ion Collision ◽  
Dynamics Method

It is well known that an emission of secondary electrons is observed in an ion collision process to a surface, such as the focused ion beam (FIB) process. However, the physical effect of secondary electron emission to energy and mass transfer is seldom considered and there are few examples of analysis of the secondary electron emission. It is one of interesting problems as an extreme small scale energy transfer problem how energy is transferred to the electron emitted from the surface by ionic collisions. In the present study the quantum molecular dynamics method was applied to an energy transfer problem to an electron during ionic surface collision process in order to elucidate how energy of ionic collision transfers to the emitted electrons. The energy transfer paths to the electron was discussed during the collision process of an ion with changing the interaction between the electron and ions and that between the electron and surface molecules by the quantum molecular dynamics method. Effects of various physical parameters, such as the collision velocity and interaction strength between the observed electron and the classical particles to the energy transfer to the electron were investigated by the quantum molecular dynamics method when the potassium ion was collided with the surface so as to elucidate the energy path to the electron and the predominant factor of energy transfer to the electron. Effects of potential energy between the ion and the electron and that between the surface molecule and the electron to the electronic energy transfer were shown in the present paper. The energy transfer to the observed secondary electron through the potential energy term between the ion and the electron was much dependent on the ion collision energy although the energy increase to the observed secondary electron was not monotonous through the potential energy between the ion and surface molecules with the change of the ion collision energy.

The study of the role of mutations M182T and Q39K in the TEM-72 β-lactamase structure by the molecular dynamics method

2017 ◽  
Vol 11 (2) ◽  
pp. 120-127 ◽  
Author(s):  
D. S. Shcherbinin ◽  
M. Yu. Rubtsova ◽  
V. G. Grigorenko ◽  
I. V. Uporov ◽  
A. V. Veselovsky ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Method ◽  
Dynamics Method

Computer Simulation of Si and C Atoms on SiC Surfaces

1994 ◽  
Vol 339 ◽  
Author(s):  
C C Matthai ◽  
G J Moran ◽  
I Morrison
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Potential Energy ◽  
Energy Function ◽  
Minimum Energy ◽  
Potential Energy Function ◽  
Molecular Dynamics Method ◽  
Empirical Potential ◽  
Dynamics Method

ABSTRACTThe molecular dynamics method employing an empirical potential energy function to describe the Si-C interaction has been used to determine the minimum energy sites for Si and C adatoms on C-terminated SiC (001) substrates. It is found that whereas a single C adatom lies on the carbon dimer bond, this site only becomes energetically favourable for silicon adatoms when they interact to form a dimer pair.

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