A comprehensive review on the molecular dynamics simulation of the novel thermal properties of graphene

RSC Advances ◽  
2015 ◽  
Vol 5 (109) ◽  
pp. 89415-89426 ◽  
Author(s):  
Jingchao Zhang ◽  
Fei Xu ◽  
Yang Hong ◽  
Qingang Xiong ◽  
Jianming Pan
Keyword(s):  
Molecular Dynamics ◽  
Thermal Properties ◽  
Molecular Dynamics Simulation ◽  
State Of The Art ◽  
Dynamics Simulation ◽  
The Novel ◽  
Comprehensive Review

This review summarizes state-of-the-art progress in the molecular dynamics simulation of the novel thermal properties of graphene.

Thermal properties of pillared-graphene nanostructures

2015 ◽  
Vol 1727 ◽  
Author(s):  
M. Rifu ◽  
K. Shintani
Keyword(s):  
Thermal Conductivity ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Thermal Properties ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Nonequilibrium Molecular Dynamics ◽  
Nonequilibrium Molecular Dynamics Simulation ◽  
Thermal Conductivities ◽  
Graphene Nanostructures

ABSTRACTThe thermal conductivities of pillared-graphene nanostructures (PGNSs) are obtained using nonequilibrium molecular-dynamics simulation. It is revealed their thermal conductivities are much smaller than the thermal conductivities of carbon nanotubes (CNTs). This fact is explained by examining the density of states (DOS) of the local phonons of PGNSs. It is also found the thermal conductivity of a PGNS linearly decreases with the increase of the inter-pillar distance.

scholarly journals Parameterization of Boronates Using VFFDT and Paramfit for Molecular Dynamics Simulation

Molecules ◽  
2020 ◽  
Vol 25 (9) ◽  
pp. 2196
Author(s):  
Barış Kurt ◽  
Hamdi Temel
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Biologically Active ◽  
Dynamics Simulation ◽  
The Novel ◽  
Ab Initio Method ◽  
Crystallographic Structures ◽  
Dynamics Simulations ◽  
Experimental Structure

Boric acid, borate esters, and hydroxy derivatives are biologically active molecules. Thus, performing molecular dynamics simulations of these molecules is vital in terms of drug design, but it is difficult to find directly generated Amber parameters based on an ab initio method for these kinds of molecules in the literature. In this study, Amber parameters for such molecules containing boron were generated based on ab initio calculations using the paramfit program, which applies a combination of genetic and simplex algorithms, and the Visual Force Field Derivation Toolkit (VFFDT) program containing the Seminario method. The minimized structure, after obtaining novel parameters and using the sander program, was compared with the experimental crystallographic structures, and it was observed that the root-mean-square deviation (RMSD) value between the experimental structure and minimized structure agreed reasonably well. In addition, the molecule was heated, and the molecular dynamics simulation was successfully obtained with the novel parameters.

Toward an Atomistically Informed Fuel Performance Code: Thermal Properties Using FRAPCON and Molecular Dynamics Simulation

2009 ◽  
Vol 165 (3) ◽  
pp. 308-312 ◽  
Author(s):  
Daniel A. Vega ◽  
Taku Watanabe ◽  
Susan B. Sinnott ◽  
Simon R. Phillpot ◽  
James S. Tulenko
Keyword(s):  
Molecular Dynamics ◽  
Thermal Properties ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Fuel Performance
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