A test particle model potential for formamide and molecular dynamics simulations of the liquid

1987 ◽  
Vol 86 (9) ◽  
pp. 5117-5126 ◽  
Author(s):  
Kritsana P. Sagarik ◽  
Reinhart Ahlrichs
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Test Particle ◽  
Model Potential ◽  
Particle Model ◽  
Dynamics Simulations

MOLECULAR-DYNAMICS SIMULATIONS OF NICKEL CLUSTERS

2000 ◽  
Vol 11 (05) ◽  
pp. 1013-1024 ◽  
Author(s):  
ŞAKIR ERKOÇ ◽  
BILAL GÜNEŞ ◽  
PERVIN GÜNEŞ
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Size Dependence ◽  
Nearest Neighbor ◽  
Potential Energy Function ◽  
Model Potential ◽  
Size Dependent ◽  
Nickel Clusters ◽  
Dynamics Simulations ◽  
Stable Structures

Structural stability and energetics of nickel clusters, NiN (N =3-459), have been investigated by molecular-dynamics simulations. A size-dependent empirical model potential energy function has been used in the simulations. Stable structures of the microclusters with sizes N = 3-55 and clusters generated from fcc crystal structure with sizes N = 79-459 have been determined by molecular-dynamics simulations. It has been found that the five-fold symmetry appears on the surface of the spherical clusters. The average coordination number shows a size-dependent characteristic, on the other hand the average nearest-neighbor distance does not show a size-dependence.

scholarly journals MELTING AND FRAGMENTATION OF NICKEL NANOPARTICLES: MOLECULAR–DYNAMICS SIMULATIONS

2000 ◽  
Vol 11 (08) ◽  
pp. 1567-1580 ◽  
Author(s):  
BILAL GÜNEŞ ◽  
ŞAKIR ERKOÇ
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Molecular Dynamics Simulations ◽  
Nearest Neighbor ◽  
Length Distribution ◽  
Potential Energy Function ◽  
Model Potential ◽  
Coordination Numbers ◽  
Dynamics Simulations ◽  
Average Potential Energy

Melting and fragmentation behaviors of Ni 429 cluster have been studied with molecular-dynamics simulations using a size-dependent empirical model potential energy function. To monitor thermal behaviors of the cluster, we calculated some physical quantities such as average potential energy per atom, specific heat, radial atomic distribution, bond length distribution, average interatomic distance, nearest neighbor distance and average coordination number as a function of temperature. The roles of the surface and core atoms in the melting and fragmentation process of the cluster are also investigated by considering the surface and the bulk coordination numbers of the cluster.

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