Molecular Dynamics Simulations of Heat Conduction in Nano-Structured Silicon

2007 ◽  
Author(s):  
Koji Miyazaki ◽  
Yoshizumi Iida ◽  
Daisuke Nagai ◽  
Hiroshi Tsukamoto
Keyword(s):  
Thin Film ◽  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Heat Conduction ◽  
Molecular Dynamics Simulations ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Phonon Modes ◽  
Dynamics Simulations ◽  
Si Thin Film

We carried out molecular dynamics simulations (MD) of heat conduction in Si thin film and Si films with a nano-hole to represent the nano-structure, in order to investigate the mechanism of the thermal conductivity reduction of nano-structured materials. The Stillinger-Weber potential is used in this study. Different temperatures are applied at the both sides of boundaries of the calculation domain in the z-direction, and periodic boundary conditions are applied in the x and y directions. The calculated temperature profile of a Si thin film of 10.86nm thickness is compared to that calculated by using the phonon Boltzmann transport equation (BTE). These agreed reasonably well with each other, and the phonon mean free path of Si is estimated to be several tens of nanometers. Molecular dynamics simulation of Si at the uniform temperature of 800K is also carried out. Phonon dispersion curves are calculated by using the time-space 2D Fourier transform. The phonon modes at high frequency are not present in nano-structures of Si. We discuss the mechanism of the reduction of the thermal conductivity of nano-structured material on the atomic scale.

Molecular Dynamics Simulations of Heat Conduction in Thin Film With Nano-Holes

2008 ◽  
Author(s):  
Koji Miyazaki ◽  
Daisuke Nagai ◽  
Hiroshi Tsukamoto
Keyword(s):  
Thin Film ◽  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Heat Conduction ◽  
Molecular Dynamics Simulations ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Phonon Modes ◽  
Dynamics Simulations ◽  
Si Thin Film

We carried out molecular dynamics simulations (MD) of heat conduction in Si thin film and Si films with a nano-hole to represent the nano-structure, in order to investigate the mechanism of the thermal conductivity reduction of nano-structured materials. The Stillinger-Weber potential is used in this study. Different temperatures are applied at the both sides of boundaries of the calculation domain in the z-direction, and periodic boundary conditions are applied in the x and y directions. The calculated temperature profile of a Si thin film of 10.86nm thickness is compared to that calculated by using the phonon Boltzmann transport equation (BTE). These agreed reasonably well with each other, and the phonon mean free path of Si is estimated to be several tens of nanometers. Molecular dynamics simulation of Si at the uniform temperature of 800K is also carried out. Phonon dispersion curves are calculated by using the time-space 2D Fourier transform. The phonon modes at high frequency are not present in nano-structures of Si. We discuss the mechanism of the reduction of the thermal conductivity of nano-structured material on the atomic scale.

Crystalline-Amorphous Interface: Molecular Dynamics Simulation of Thermal Conductivity

2001 ◽  
Vol 703 ◽  
Author(s):  
Sebastian von Alfthan ◽  
Antti Kuronen ◽  
Kimmo Kaski
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Monte Carlo Simulation ◽  
Heat Conduction ◽  
Room Temperature ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Monte Carlo Simulation Method ◽  
Silicon System ◽  
Dynamics Simulations

ABSTRACTEffect of a crystalline-amorphous interface on heat conduction has been studied using atom-istic simulations of a silicon system. System with amorphous silicon was created using the bond-switching Monte Carlo simulation method and heat conduction near room temperature was studied by molecular dynamics simulations of this system.

Molecular Dynamics Simulations of Relaxation and Heat Conduction in One-Dimensional FPU β Lattice

2009 ◽  
Author(s):  
Quan-Wen Hou ◽  
Bing-Yang Cao ◽  
Zeng-Yuan Guo
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Heat Flux ◽  
Heat Conduction ◽  
Relaxation Rate ◽  
Molecular Dynamics Simulations ◽  
One Dimensional ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
Non Equilibrium

The phonon relaxation and heat conduction of the Femi-Pasta-Ulam β lattice are studied via molecular dynamics simulations. The phonon relaxation rate is calculated from the energy autocorrelation function for different modes at various temperatures through equilibrium molecular dynamics simulations. The relaxation rate as a function of wave vector k is estimated to be proportional to k1.688, which leads to a N0.41 divergence of the thermal conductivity in the framework of Green-Kubo relation. This result is in agreement with that obtained by non-equilibrium molecular dynamics simulations which estimate the length dependence exponent of thermal conductivity as 0.415. Our results confirm the N2/5 divergence in one-dimensional FPU β lattice. The effect of the heat flux on the thermal conductivity is also studied by imposing large temperature differences on the two ends of the lattice in non-equilibrium molecular dynamics simulations. The results indicate that the thermal conductivity is insensitive to the heat flux under our simulation conditions, and the linear response theory is widely applicable.

Large Scale Molecular Dynamics Simulations of a Liquid Crystalline Droplet with Fast Multipole Implementations

1998 ◽  
Vol 538 ◽  
Author(s):  
Zhiqiang Wang ◽  
James Lupo ◽  
Soumya S. Patnaik ◽  
Alan McKenney ◽  
Ruth Pachter
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Electrostatic Interactions ◽  
Liquid Crystalline ◽  
Fast Multipole Method ◽  
Atomic Scale ◽  
Dynamics Simulation ◽  
Fast Multipole ◽  
Multipole Method ◽  
Dynamics Simulations

AbstractThe Fast Multipole Method (FMM) offers an efficient way (order O(N)) to handle long range electrostatic interactions, thus enabling more realistic molecular dynamics simulations of large molecular systems. The performance of the fast molecular dynamics (FMD) code, a parallel MD code being developed in our group, using the three-dimensional fast multipole method, shows a good speedup. The application to the full atomic-scale molecular dynamics simulation of a liquid crystalline droplet of 4-n-pentyl-4'-cyanobiphenyl (5CB) molecules, of size 35,872 atoms, shows strong surface effects on various orientational order parameters.

Designing high thermal conductivity of cross-linked epoxy resin via molecular dynamics simulations

2020 ◽  
Vol 22 (35) ◽  
pp. 19735-19745
Author(s):  
Ran Huo ◽  
Zhiyu Zhang ◽  
Naveed Athir ◽  
Yanhao Fan ◽  
Jun Liu ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Epoxy Resin ◽  
High Thermal Conductivity ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations

Coarse-grained (CG) non-equilibrium molecular dynamics simulation was used to study the thermal conductivity of a cross-linked network composed of epoxy resin (E51) and polyether amine (PEA).

Thermal Conductivity of Water/Carbon Nanotube Composite Systems: Insights From Molecular Dynamics Simulations

2009 ◽  
Author(s):  
J. A. Thomas ◽  
R. M. Iutzi ◽  
A. J. H. McGaughey
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Effective Thermal Conductivity ◽  
Linear Response Theory ◽  
Phonon Transport ◽  
Dynamics Simulation ◽  
Phonon Modes ◽  
Composite Systems ◽  
Dynamics Simulations

The effective thermal conductivity of water/carbon nanotube (CNT) composite systems is predicted using molecular dynamics simulation. Both empty and water-filled CNTs with diameters ranging from 0.83 nm to 1.26 nm are considered. Using a direct application of the Fourier law, we explore the transition to diffusive phonon transport with increasing CNT length and identify the correlation between CNT diameter and fully-diffusive thermal conductivity. Using Green-Kubo linear response theory, we explore how the thermal conductivity of water inside CNT varies with tube diameter. We predict the effective thermal conductivity of the composite systems and examine how the phonon modes in the CNT are affected by interactions with the water molecules.

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

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