Generalization of the homogeneous nonequilibrium molecular dynamics method for calculating thermal conductivity to multibody potentials

2009 ◽  
Vol 80 (4) ◽  
Author(s):  
Kranthi K. Mandadapu ◽  
Reese E. Jones ◽  
Panayiotis Papadopoulos
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Method ◽  
Nonequilibrium Molecular Dynamics ◽  
Dynamics Method

Molecular Dynamics Simulation of Thermal Conductivity of 3C-SiC Nanowire

2013 ◽  
Vol 800 ◽  
pp. 210-212
Author(s):  
Zan Wang ◽  
Hong Chao Cao ◽  
Hua Wei Guan
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Important Application ◽  
Molecular Dynamics Method ◽  
Dynamics Simulation ◽  
Nonequilibrium Molecular Dynamics ◽  
Third Generation ◽  
Different Temperatures ◽  
Dynamics Method

SiC is one of the most important third-generation semiconductors, which has important application value. Based on the nonequilibrium Molecular Dynamics method, a model of 3C-SiC nanowire is proposed, and thermal transport under different temperatures is investigated. The results show about 200K the thermal conductivity of 3C-SiC nanowire approaches to the peak 7.84W/m.K.

scholarly journals Simulation of thermal conductivity of rare gases by the stochastic method

2021 ◽  
pp. 19-29
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Modeling ◽  
Transfer Process ◽  
Thermal Conductivity Coefficient ◽  
Rarefied Gas ◽  
Molecular Dynamics Method ◽  
Gas Transfer ◽  
Polyatomic Gases ◽  
Dynamics Method

One of the main successes of the kinetic theory of gases is the explicit calculation of the transport coefficients of rarefied gases. However, the greatest problems arise when calculating the thermal conductivity coefficient, especially for polyatomic gases. Also, when using different potentials, it is necessary to systematically calculate the so-called Ω-integrals, which in itself is a rather difficult task. For this reason, direct numerical molecular modeling of the processes of transfer of rarefied gases, in particular, the calculation of their transfer coefficients, is also relevant. A well-known method for such modeling is the molecular dynamics method. Unfortunately, until now this method is not available for modeling the processes of rarefied gas transfer. Under nor-mal conditions, the simulation cell should contain tens or even hundreds of millions of molecules during calculations. At the same time, the numerical implementation of the molecular dynamics method is accompanied by a systematic appearance of errors, which is the reason for the appearance of dynamic chaos. With this simulation, the true phase trajectories of the system under consideration cannot be obtained. Therefore, naturally, the idea of developing a method for modeling transport processes arises, in which phase trajectories are not calculated based on Newton's laws, but are simulated, and then are used to calculate any observables. In our works, we developed a method of stochastic molecular modeling (STM) of rarefied gas transfer processes, where this idea was implemented. The efficiency of the SMM method was demonstrated by calculating the coefficients of self-diffusion, diffusion, and viscosity of both monoatomic gases and polyatomic gases. At the same time, the possibility of modeling the most complex transfer process – the energy transfer process – has not yet been considered. This work aims to simulate the thermal conductivity coefficient by the SMM method. Both monoatomic (Ar, Kr, Ne, Xe) and polyatomic gases (CH4, O2) were considered.

scholarly journals Isotope Effect on the Thermal Conductivity of Graphene

2010 ◽  
Vol 2010 ◽  
pp. 1-5 ◽  
Author(s):  
Hengji Zhang ◽  
Geunsik Lee ◽  
Alexandre F. Fonseca ◽  
Tammie L. Borders ◽  
Kyeongjae Cho
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Electronic Structure ◽  
Isotope Effect ◽  
Random Distribution ◽  
Molecular Dynamics Method ◽  
Promising Application ◽  
Simulation Results ◽  
Atomic And Electronic Structure ◽  
Dynamics Method

The thermal conductivity (TC) of isolated graphene with different concentrations of isotope (C13) is studied with equilibrium molecular dynamics method at 300 K. In the limit of pure C12or C13graphene, TC of graphene in zigzag and armchair directions are ~630 W/mK and ~1000W/mK, respectively. We find that the TC of graphene can be maximally reduced by ~80%, in both armchair and zigzag directions, when a random distribution of C12and C13is assumed at different doping concentrations. Therefore, our simulation results suggest an effective way to tune the TC of graphene without changing its atomic and electronic structure, thus yielding a promising application for nanoelectronics and thermoelectricity of graphene-based nano device.

Thermal Performance Analysis of the Molecular Linkers in the Carbon Nanotube Composites under Stress Conditions

2013 ◽  
Vol 699 ◽  
pp. 179-183
Author(s):  
Jie He ◽  
Xiao Jin Zhang ◽  
Zhi Tao ◽  
Ye Xin Xu ◽  
Xi Wu
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Polymer Chain ◽  
Thermal Performance ◽  
Mean Free Path ◽  
Nonequilibrium Molecular Dynamics ◽  
Nanotube Composites ◽  
Deformation Ability ◽  
Carbon Nanotube Composites ◽  
Dynamics Method

The influence of the stress type, stress size and polymer chain number on the thermal performance of the molecular linker was investigated by the nonequilibrium molecular dynamics method (NEMD). The results demonstrate that the thermal conductivity of molecular linker first increases and then decreases with an increment in tension because of the interaction between the phonon mean free path and spectrum red-shifted of the molecular linker. While the molecular linker is in compression, the thermal conductivity is linear relationship with the magnitude of the force. With the length compressed to 90%, the thermal conductivity can be decreased 70% maximally. Moreover, increasing the polymer chain number can improve effectively the thermal performance and the anti-deformation ability of the molecular linker.

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