Effects of Monovacancy on Thermal Properties of Bilayer Graphene Nanoribbons by Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Ming Yang ◽  
Xingli Zhang ◽  
Hang Zhang
Keyword(s):  
Molecular Dynamics ◽  
Thermal Properties ◽  
Molecular Dynamics Simulations ◽  
Graphene Nanoribbons ◽  
Bilayer Graphene ◽  
Dynamics Simulations

scholarly journals The effects of Stone–Wales defects on the thermal properties of bilayer armchair graphene nanoribbons

RSC Advances ◽  
2020 ◽  
Vol 10 (33) ◽  
pp. 19254-19257
Author(s):  
Xingli Zhang ◽  
Jinglan Zhang ◽  
Ming Yang
Keyword(s):  
Molecular Dynamics ◽  
Thermal Properties ◽  
Molecular Dynamics Simulations ◽  
Graphene Nanoribbons ◽  
Bilayer Graphene ◽  
Nonequilibrium Molecular Dynamics ◽  
Armchair Graphene Nanoribbons ◽  
Dynamics Simulations ◽  
Armchair Graphene

We investigate the influence of Stone–Wales (S–W) defects on the thermal properties of bilayer graphene nanoribbons (BGNRs) with armchair edges by nonequilibrium molecular dynamics simulations (NEMD).

scholarly journals Thermal Properties of Yttrium Aluminum Garnett From Molecular Dynamics Simulations

2011 ◽  
Author(s):  
Majid S. al-Dosari ◽  
D. G. Walker
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Thermal Expansion ◽  
Thermal Properties ◽  
Specific Heat ◽  
Molecular Dynamics Simulations ◽  
Yttrium Aluminum Garnet ◽  
System Size ◽  
Yttrium Aluminum ◽  
Dynamics Simulations

Yttrium Aluminum Garnet (YAG, Y3Al5O12) and its varieties have applications in thermographic phosphors, lasing mediums, and thermal barriers. In this work, thermal properties of crystalline YAG where aluminum atoms are substituted with gallium atoms (Y3(Al1−xGax)5O12) are explored with molecular dynamics simulations. For YAG at 300K, the simulations gave values close to experimental values for constant-pressure specific heat, thermal expansion, and bulk thermal conductivity. For various values of x, the simulations predicted no change in thermal expansion, an increase in specific heat, and a decrease in thermal conductivity for x = 50%. Furthermore, the simulations predicted a decrease in thermal conductivity with decreasing system size.

scholarly journals First-Principles-Based Interatomic Potential for SI and Its Thermal Conductivity

2011 ◽  
Author(s):  
Keivan Esfarjani ◽  
Gang Chen ◽  
Asegun Henry
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Thermal Properties ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Density Functional ◽  
Interatomic Potential ◽  
Force Constants ◽  
Dynamics Simulations

Based on first-principles density-functional calculations, we have developed and tested a force-field for silicon, which can be used for molecular dynamics simulations and the calculation of its thermal properties. This force field uses the exact Taylor expansion of the total energy about the equilibrium positions up to 4th order. In this sense, it becomes systematically exact for small enough displacements, and can reproduce the thermodynamic properties of Si with high fidelity. Having the harmonic force constants, one can easily calculate the phonon spectrum of this system. The cubic force constants, on the other hand, will allow us to compute phonon lifetimes and scattering rates. Results on equilibrium Green-Kubo molecular dynamics simulations of thermal conductivity as well as an alternative calculation of the latter based on the relaxation-time approximation will be reported. The accuracy and ease of computation of the lattice thermal conductivity using these methods will be compared. This approach paves the way for the construction of accurate bulk interatomic potentials database, from which lattice dynamics and thermal properties can be calculated and used in larger scale simulation methods such as Monte Carlo.

Self-Assembly of Graphene Nanoribbons with Unsaturated Edges

2012 ◽  
Vol 1407 ◽  
Author(s):  
Andrew L. J. Pang ◽  
Viacheslav Sorkin ◽  
Yong-Wei Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
Bond Order ◽  
Graphene Nanoribbons ◽  
The Self ◽  
Graphene Nanoscrolls ◽  
Simulation Results ◽  
Dynamics Simulations ◽  
Stable Structures

ABSTRACTWe studied the self-assembly mechanisms of Graphene Nanoribbon (GNR) with unsaturated edges and demonstrated the ability of GNR to self-assemble into novel stable structures. We proposed three mechanisms which dictate the self-assembly evolution of GNR with unsaturated edges. Using the Adaptive Intermolecular Reactive Empirical Bond-Order (AIREBO) potential, we performed molecular dynamics simulations on initially-planar GNRs with unsaturated edges. The simulation results showed that the self-assembly mechanisms and final conformations of the GNRs correlate well with the proposed GNR self-assembly mechanisms. Furthermore, the simulations also showed the ability of a narrow GNR to self-assemble into various nanostructures, such as tapered graphene nano-rings and graphene nanoscrolls with an embedded nanotube.

Tunable Gigahertz Oscillators of Gliding Incommensurate Bilayer Graphene Sheets

2013 ◽  
Vol 80 (4) ◽  
Author(s):  
Ming Luo ◽  
Zhuhua Zhang ◽  
Boris I. Yakobson
Keyword(s):  
Molecular Dynamics ◽  
Surface Energy ◽  
Molecular Dynamics Simulations ◽  
Friction Force ◽  
Function Theory ◽  
Bilayer Graphene ◽  
Atomistic Simulations ◽  
Graphene Sheets ◽  
Dynamics Simulations ◽  
Oscillation Frequencies

Oscillators composed of incommensurate graphene sheets have been investigated by molecular dynamics simulations. The oscillation frequencies can reach tens of gigahertz range and depend on the surface energy of the bilayer graphene and the oscillatory amplitude. We demonstrate the tunability of such an oscillator in terms of frequency and friction by its varying geometric parameters. Exploration of the damping mechanism by combining the autocorrelation function theory and the direct atomistic simulations reveals that the friction force is proportional to the velocity of oscillatory motion. The results should help optimize the design of graphene-based nanoelectromechanical devices.

Thermal properties of poly(lactic acid) fumed silica nanocomposites: Experiments and molecular dynamics simulations

Polymer ◽  
2008 ◽  
Vol 49 (9) ◽  
pp. 2381-2386 ◽  
Author(s):  
Jian Zhang ◽  
Jianzhong Lou ◽  
Shamsuddin Ilias ◽  
Parakalan Krishnamachari ◽  
Jizhong Yan
Keyword(s):  
Molecular Dynamics ◽  
Lactic Acid ◽  
Thermal Properties ◽  
Molecular Dynamics Simulations ◽  
Fumed Silica ◽  
Poly Lactic Acid ◽  
Silica Nanocomposites ◽  
Dynamics Simulations
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