Molecular dynamics simulation of crystalline UF6 using the pair interaction potentials of the uranium and fluorine particles

2016 ◽  
Author(s):  
G. S. Shekunov ◽  
K. A. Nekrasov ◽  
A. S. Boyarchenkov ◽  
A. Ya. Kupryazhkin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Pair Interaction ◽  
Dynamics Simulation ◽  
Interaction Potentials ◽  
Pair Interaction Potentials

Effects of Ion-Water Potentials in Molecular Dynamics Simulation of Ion Distribution in Nanochannels

2006 ◽  
Author(s):  
Dongyan Xu ◽  
Deyu Li ◽  
Yongsheng Leng ◽  
Yunfei Chen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Water Potential ◽  
Ion Concentration ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Surface Charges ◽  
Ion Distribution ◽  
Hydrogen Atoms ◽  
Interaction Potentials

Understanding ion and fluid transport through highly confined nanochannels is important for the study of many interesting phenomena in nature and for the design of novel nanofluidic devices. Molecular dynamics has been proved to be a powerful tool to investigate the transport of ion and fluid in nanochannels, however, the results of molecular dynamics simulation depend on the selection of intermolecular potentials in the simulation. In this work, we applied two different ionwater interaction potentials to study their effects in the molecular dynamics simulation of ion distribution in the nanochannels between two parallel charged surfaces. Water was simulated with the TIP4P and SPC/E models and the electrostatic interaction between ions, water molecules, and surface charges was modeled by using Ewald summation algorithm with the slab correction. Two different interaction potentials between the ion and water molecules, one based on simple Lennard-Jones potential and the other based on the Bounds' ion-water potential, were adopted to explore the effects of ion-water interactions on the ion distribution in nanochannels. The Bounds' model takes into account the interactions between ions and both oxygen and hydrogen atoms in the water molecules. Ion concentration profiles in nanochannels with these two different potentials were calculated and results showed that the ion-water interaction potential could significantly affect the ion distribution in nanochannels. We expect that the ion-water potential could also have important effect on modeling of electroosmotic flow through nanochannels.

scholarly journals Investigation of Pressure Effect on Structure of 3Al2O3.2SiO2 System

2019 ◽  
Vol 35 (4) ◽  
Author(s):  
Pham Tri Dung ◽  
Nguyen Quang Bau ◽  
Nguyen Thi Thu Ha ◽  
Mai Thi Lan
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Molecular Dynamics Simulation ◽  
Boundary Conditions ◽  
Periodic Boundary ◽  
Pressure Effect ◽  
Bond Angle ◽  
Periodic Boundary Conditions ◽  
Pair Interaction ◽  
Dynamics Simulation

The paper presents research results of structure of the Mullite system (3Al2O3.2SiO2) by  Molecular Dynamics simulation (MDs) using the Born–Mayer– Huggins pair interaction and periodic boundary conditions. The simulation is performed with model of 5250 atoms at different pressure and at 3500 K temperature. The structural properties of the system have been clarified through analysis of the pair radial distribution function, the distribution of coordination number, the bond angle and the link between adjacent TOx units.

scholarly journals Comparative Study of Interatomic Interaction Potentials for Describing Indentation into Si Using Molecular Dynamics Simulation

2017 ◽  
Vol 869 ◽  
pp. 3-8 ◽  
Author(s):  
Zhi Bo Zhang ◽  
Herbert M. Urbassek
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
Phase Transformation ◽  
Molecular Dynamics Simulation ◽  
Comparative Study ◽  
Interatomic Interaction ◽  
Dynamics Simulation ◽  
Interaction Potentials ◽  
Recent Modification ◽  
Weber Potential

We compare the performance of three interatomic interaction potentials for describing the evolution of plasticity and phase transformations in Si: the well established Stillinger-Weber potential, a recent modification used in the description of Al/Si composites, and a modification of the well known Tersoff potential. We show that the generation of dislocations and the evolution of plasticity are well described by the Stillinger-Weber potential and its modification, while the phase transformation to the high-pressure bct5 modification and the subsequent amorphization are better included in the modified Tersoff potential.

X-ray study and structure simulation of amorphous tungsten oxide

2002 ◽  
Vol 58 (4) ◽  
pp. 576-586 ◽  
Author(s):  
L. A. Lugovskaya ◽  
L. A. Aleshina ◽  
G. M. Kalibaeva ◽  
A. D. Fofanov
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Tungsten Oxide ◽  
Dynamics Simulation ◽  
Interaction Potentials ◽  
Interatomic Distances ◽  
X Ray ◽  
Automatic Mode ◽  
Distorted Octahedra ◽  
Diffraction Patterns

In this work, X-ray studies of the amorphous oxide films obtained by thermal evaporation of WO3 powder in a vacuum and by anodic oxidation were carried out. X-ray diffraction patterns were obtained in the symmetric reflection geometry on a DRON-4 diffractometer (Mo K α radiation, LiF monochromator) in automatic mode. Molecular dynamics simulation of amorphous tungsten oxide atomic configurations has been carried out in the micro-canonical ensemble (NVE) for N = 208 atoms and N = 624 atoms, in a cubic cell, using pairwise Born–Mayer interaction potentials and periodic boundary conditions. One of the purposes of the present work is to analyze the influence of the parameters and the cutoff of the interaction potentials on the interatomic distances. The values obtained in the molecular dynamics simulation for the pair functions D(r) are compared with the experimental data for amorphous oxides in order to choose the most convenient aforesaid values. The values of the average interatomic distances and the coordination numbers obtained by both methods are also compared. The result shows that the tungsten subsystem can be well reproduced using the potential cutoff radius of about 4 Å, but the oxygen subsystem can be well reproduced when the cutoff of the potential for the W—O pairs is equal to 2.8 Å. The configuration built during the molecular dynamics experiment consists of distorted octahedra. These octahedra form chains, as in the WO3 phases of type ReO3, and hexagonal rings, of the same type as in the WO3(1/3)H2O phase, when we extract (1/3)O at every WO3 unit. The pair function D(r) and scattering intensity I(s) distribution curves calculated for simulation configurations show a satisfactory agreement with experiment.

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