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.

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.

ON THE STRUCTURAL AND ENERGETIC FEATURES OF SMALL METAL CLUSTERS: Nin, Cun, Pdn, Ptn, AND Pbn; n=3–13

2004 ◽  
Vol 15 (06) ◽  
pp. 917-930 ◽  
Author(s):  
ZUHEIR EL-BAYYARI ◽  
HÜSEYIN OYMAK ◽  
HATICE KÖKTEN
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Molecular Dynamics Simulations ◽  
Energy Function ◽  
Metal Clusters ◽  
Minimum Energy ◽  
Potential Energy Function ◽  
Empirical Potential ◽  
Dynamics Simulations

Using an empirical potential energy function parametrized for each of the Ni , Cu , Pd , Pt , and Pb systems, minimum-energy structures of Ni n, Cu n, Pd n, Pt n, and Pb n (n=3–13) microclusters have been determined by performing molecular-dynamics simulations. The structural and energetic features of the obtained microclusters have been investigated.

Structural stability of CmTin microclusters and nanoparticles: Molecular–dynamics simulations

2005 ◽  
Vol 1 (4) ◽  
pp. 204-209
Author(s):  
O.B. Malcıoğlu ◽  
Ş. Erkoç
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Binary Systems ◽  
Minimum Energy ◽  
Potential Energy Function ◽  
Md Simulations ◽  
Atomic Interactions ◽  
Dynamics Simulations ◽  
Three Body ◽  
Initial Geometry

The minimum energy structures of CmTin microclusters and nanoparticles have been investigated theoretically by performing molecular–dynamics (MD) simulations. Selected crystalline and completely random initial geometries are considered. The potential energy function (PEF) used in the calculations includes two– and three–body atomic interactions for C-Ti binary systems. Molecular–dynamics simulations have been performed at 1 K and 300 K. It has been found that initial geometry has a very strong influence on relaxed geometry

Melting at Mg/Al interface in Mg-Al-Mg nanolayer by molecular dynamics simulations

2021 ◽  
Author(s):  
Xue-Qi Lv ◽  
Xiong-Ying Li
Keyword(s):  
Molecular Dynamics ◽  
Heat Capacity ◽  
Distribution Function ◽  
Potential Energy ◽  
Density Distribution ◽  
Molecular Dynamics Simulations ◽  
Regional Research ◽  
Melting Temperatures ◽  
Essential Step ◽  
Dynamics Simulations

Abstract The melting at the magnesium/aluminum (Mg/Al) interface is an essential step during the fabrications of Mg-Al structural materials and biomaterials. We carried out molecular dynamics simulations on the melting at the Mg/Al interface in a Mg-Al-Mg nanolayer via analyzing the changes of average atomic potential energy, Lindemann index, heat capacity, atomic density distribution and radial distribution function with temperature. The melting temperatures (T m) of the nanolayer and the slabs near the interface are significantly sensitive to the heating rate (v h) over the range of v h≤4.0 K/ps. The distance (d) range in which the interface affects the melting of the slabs is predicted to be (-98.2, 89.9) Å at v h→0, if the interface is put at d=0 and Mg (Al) is located at the left (right) side of the interface. The (T m) of the Mg (Al) slab just near the interface (e.g., d=4.0 Å) is predicted to be 926.8 K (926.6 K) at v h→0, with 36.9 K (37.1 K) below 963.7 K for the nanolayer. These results highlight the importance of regional research on the melting at an interface in the nanolayers consisting of two different metals.

scholarly journals A [1 + 2] cycloaddition instead of usual [2 + 3] cycloaddition between the B12N12 cluster and methyl azide: Potential energy surface calculations and Born–Oppenheimer molecular dynamics simulations

2020 ◽  
Vol 45 ◽  
pp. 146867831990058
Author(s):  
Parvaneh Pakravan ◽  
Seyyed Amir Siadati
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Molecular Dynamics Simulations ◽  
Energy Surface ◽  
Cycloaddition Reaction ◽  
Reliable Data ◽  
Reaction Channel ◽  
Dynamics Simulations

We have examined here the possibility of functionalization of the B12N12 cluster by methyl azide by means of a [2 + 3] cycloaddition reaction in analogy with the spontaneous functionalization of C20 fullerene using the same reaction. To achieve more reliable data, all possible interactions at different positions and orientations were considered by reaction channel study and potential energy surface calculations. Also, Born–Oppenheimer molecular dynamics simulations were used to find probable species which could emerge during the reactions.

INITIAL ROLL GUIDED STRUCTURAL TRANSITION OF GRAPHENE

NANO ◽  
2014 ◽  
Vol 09 (02) ◽  
pp. 1450024
Author(s):  
Y. F. LI
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Molecular Dynamics Simulations ◽  
Graphene Layer ◽  
Structural Transition ◽  
Small Disturbance ◽  
Combined Action ◽  
Stacking Effect ◽  
Simulation Input ◽  
Dynamics Simulations

Molecular dynamics simulations have been performed to study the initial roll guided structural transition of graphene. The flat graphene is thermodynamic metastable and small disturbance can strike its balance and lead to fold. An initial roll at one end causes the graphene layer to transform into double-fold, multi-fold and scroll spontaneously, depending on the size of the initial roll. This unique phenomenon results from the combined action of the van der Waals interaction and the π–π stacking effect. The potential energy of the final structures decreases with the increase of compact level. This study provides crucial simulation input to help guide to designing the required graphene-based nanostructures.

Sign in / Sign up

Export Citation Format

Share Document