Molecular Dynamics Simulations of Metal Clusters Supported on Fishbone Carbon Nanofibers

2010 ◽  
Vol 114 (8) ◽  
pp. 3522-3530 ◽  
Author(s):  
Carlos F. Sanz-Navarro ◽  
Per-Olof Åstrand ◽  
De Chen ◽  
Magnus Rønning ◽  
Adri C. T. van Duin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Carbon Nanofibers ◽  
Metal Clusters ◽  
Dynamics Simulations

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.

Molecular Dynamics Simulations of Interactions at the Interface Between Functionalized Carbon Nanofibers and Polymer Resins

2006 ◽  
Author(s):  
J. Gou ◽  
K. Anumakonda
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Functional Groups ◽  
Carbon Nanofibers ◽  
Molecular Interactions ◽  
High Performance ◽  
Cost Effective ◽  
Surface Functional Groups ◽  
Chemical Functionalization ◽  
Dynamics Simulations

The discovery of vapor grown carbon nanofibers has created a significant opportunity to develop high performance and cost-effective nanocomposite materials. However, significant challenges in the development of such composite materials lie in the poor dispersion of carbon nanofibers into polymer resins and the weak interfacial bonding between carbon nanofibers and polymer resins. These critical issues have to be addressed by chemical functionalization of carbon nanofibers. Understanding molecular interactions between functionalized carbon nanofibers and polymer resins is a crucial step towards their potential use in nanocomposites. In this work, the effects of surface functional groups on the molecular interactions between carbon nanofibers and polymer resins have been studied by using molecular dynamics simulations. It was found that chemical functionalization of vapor grown carbon nanofibers increased the amount of surface functional groups which disturbed the original smooth graphitic planes of carbon nanofibers. The functionalization of vapor grown carbon nanofibers decreased the amount of π-bonds on the nanofiber surface, which resulted in the weaker interaction with polymer resins. The simulation results provided fundamental information for the rational functionalization of vapor grown carbon nanofibers to manipulate their nanoscale properties in a predicative manner.

Molecular Dynamics Simulations of Metal Clusters and Metal Deposition on Metal Surfaces

1995 ◽  
Vol 34 (Part 1, No. 12B) ◽  
pp. 6866-6872 ◽  
Author(s):  
Masahiko Katagiri ◽  
Momoji Kubo ◽  
Ryo Yamauchi ◽  
Akira Miyamoto ◽  
Yasuo Nozue ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Metal Surfaces ◽  
Metal Clusters ◽  
Metal Deposition ◽  
Dynamics Simulations
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