Model potential for metal-salt solutions and examination of the potential by molecular dynamics simulation

1985 ◽  
Vol 15 (9) ◽  
pp. 1867-1877 ◽  
Author(s):  
S Fukase ◽  
R Takagi ◽  
S Naito ◽  
K Kawamura
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Metal Salt ◽  
Model Potential ◽  
Dynamics Simulation ◽  
Salt Solutions

Ab initio model potential and molecular dynamics simulation of Ag $_{6}$ clusters

1997 ◽  
Vol 40 (1-4) ◽  
pp. 202-205 ◽  
Author(s):  
I.L. Garzón ◽  
I.G. Kaplan ◽  
R. Santamaria ◽  
B.S. Vaisberg ◽  
O. Novaro
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Model Potential ◽  
Dynamics Simulation

DECOMPOSITION OF C60 MOLECULES ON Si(100)(2 × 1) SURFACE

2000 ◽  
Vol 11 (05) ◽  
pp. 1067-1076
Author(s):  
ŞAKIR ERKOÇ ◽  
ŞENAY KATIRCIOĞLU
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Phase Change ◽  
Elevated Temperatures ◽  
Model Potential ◽  
The Other ◽  
Dynamics Simulation ◽  
High Coverage ◽  
Other Hand ◽  
Low Coverage

We have investigated the decomposition of C 60 molecules with low and high coverages on Si(100)(2×1) surface at elevated temperatures. We also investigated the decomposition of an isolated C 60 molecule. We employed molecular-dynamics simulation using a model potential. It has been found that C 60 decomposes on Si(100) surface after 1000 K in the case of low coverage (0.11), however in high coverage case (0.67), C 60 molecules decompose after 900 K. On the other hand, isolated C 60 molecule decomposes after 7500 K, interestingly it shows a phase change from 3D to 2D at higher temperatures.

Ab initio model potential and molecular dynamics simulation of Ag6 clusters

1997 ◽  
pp. 202-205
Author(s):  
I. L. Garzón ◽  
I. G. Kaplan ◽  
R. Santamaria ◽  
B. S. Vaisberg ◽  
O. Novaro
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Model Potential ◽  
Dynamics Simulation

MOLECULAR DYNAMICS SIMULATION OF UO2: AN ALTERNATIVE RIGID ION MODEL POTENTIAL

2011 ◽  
Vol 25 (09) ◽  
pp. 1201-1210 ◽  
Author(s):  
S. D. GÜNAY ◽  
Ü. AKDERE ◽  
H. B. KAVANOZ ◽  
Ç. TAŞSEVEN
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Structural Changes ◽  
Model Potential ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Ion Diffusion ◽  
Coordination Numbers ◽  
Interionic Potential ◽  
Semi Empirical

A semi-empirical effective interionic potential model has been parameterized to investigate UO 2 by molecular dynamics simulation technique. The simulations were performed in the constant pressure–temperature ensemble between 300 K–3200 K at 100 K intervals. The pair distribution functions and coordination numbers signal the onset of structural changes at temperatures in accord with the Bredig transition and melting. The oxygen ion diffusion coefficients calculated from the mean square displacements markedly increase the liquid like value at T > 2100 K . The transition to the superionic state and melting are well reproduced within the limitations of a rigid ion potential.

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