Phonon Thermal Conductivity of the Cubic and Monoclinic Phases of Zirconia by Molecular Dynamics Simulation

2020 ◽  
Vol 843 ◽  
pp. 110-115
Author(s):  
Leila Momenzadeh ◽  
Irina V. Belova ◽  
Graeme E. Murch
Keyword(s):  
Experimental Data ◽  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Lattice Thermal Conductivity ◽  
Dynamics Simulation ◽  
Heat Current ◽  
Phonon Thermal Conductivity ◽  
Low Thermal Conductivity ◽  
Two Phases

Zirconia has a number of remarkable properties, including a very low thermal conductivity. In this research, the phonon thermal conductivity of two phases (cubic and monoclinic) of zirconia (ZrO2) are calculated. For this purpose, an equilibrium molecular dynamics simulation employing the Green-Kubo formalism is used. The results are presented in detail over a wide temperature range, from 100 K to 2400 K and 100 K to 1400 K for the above-mentioned structures, respectively, with a 100K temperature step. The temperature dependence of the equilibrium atomic volume demonstrated a reasonable agreement with the experimental data. Moreover, the lattice thermal conductivity was calculated by analysing the heat current autocorrelation function. The results showed that zirconia has a low thermal conductivity that is dependent on the temperature. It was also shown that the lattice thermal conductivity of the two phases of zirconia can be decomposed into three contributions due to the acoustic shortrange and long-range phonon and optical phonon modes. Finally, the results from this research are compared with the available experimental data.

Thermal Conductivity of Individual Single-Wall Carbon Nanotubes

2006 ◽  
Vol 129 (6) ◽  
pp. 705-716 ◽  
Author(s):  
Jennifer R. Lukes ◽  
Hongliang Zhong
Keyword(s):  
Experimental Data ◽  
Thermal Conductivity ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Single Wall Carbon Nanotubes ◽  
Heat Current ◽  
Single Wall Carbon ◽  
Simulation Methodology

Despite the significant amount of research on carbon nanotubes, the thermal conductivity of individual single-wall carbon nanotubes has not been well established. To date only a few groups have reported experimental data for these molecules. Existing molecular dynamics simulation results range from several hundred to 6600 W∕m K and existing theoretical predictions range from several dozens to 9500 W∕m K. To clarify the several-order-of-magnitude discrepancy in the literature, this paper utilizes molecular dynamics simulation to systematically examine the thermal conductivity of several individual (10, 10) single-wall carbon nanotubes as a function of length, temperature, boundary conditions and molecular dynamics simulation methodology. Nanotube lengths ranging from 5 nm to 40 nm are investigated. The results indicate that thermal conductivity increases with nanotube length, varying from about 10 W∕m to 375 W∕m K depending on the various simulation conditions. Phonon decay times on the order of hundreds of fs are computed. These times increase linearly with length, indicating ballistic transport in the nanotubes. A simple estimate of speed of sound, which does not require involved calculation of dispersion relations, is presented based on the heat current autocorrelation decay. Agreement with the majority of theoretical/computational literature thermal conductivity data is achieved for the nanotube lengths treated here. Discrepancies in thermal conductivity magnitude with experimental data are primarily attributed to length effects, although simulation methodology, stress, and intermolecular potential may also play a role. Quantum correction of the calculated results reveals thermal conductivity temperature dependence in qualitative agreement with experimental data.

Study of lattice thermal conductivity of tungsten containing bubbles by molecular dynamics simulation

2020 ◽  
Vol 161 ◽  
pp. 112004
Author(s):  
Hongyu Zhang ◽  
Jizhong Sun ◽  
Yingmin Wang ◽  
Thomas Stirner ◽  
Ali Y. Hamid ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Lattice Thermal Conductivity ◽  
Dynamics Simulation

Prediction of Thermal Conductivity and Shear Viscosity of Water-Cu Nanofluids Using Equilibrium Molecular Dynamics

2013 ◽  
Author(s):  
Tolga Akıner ◽  
Hakan Ertürk ◽  
Kunt Atalık
Keyword(s):  
Experimental Data ◽  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Rheological Properties ◽  
Shear Viscosity ◽  
Effective Properties ◽  
Dynamics Simulation ◽  
Modeling Tools ◽  
Macroscopic Modeling

Nanofluids are new class of fluids which can be used for many engineering applications due to their enhanced thermal properties. The macroscopic modeling tools used for flow simulations usually rely on effective thermal and rheological properties of the nanofluids that can be predicted through various effective medium theories. As these theories significantly under-predict, using correlations based on experimental data is considered as the only reliable means for prediction of these effective properties. However, the behavior might change significantly once the particle material or base fluid change due to different particle fluid interactions in the molecular level. One of the most promising means of modeling effective properties of the nanofluids is the molecular dynamics simulations where all the intermolecular effects can be modeled. This study investigates equilibrium molecular dynamics simulation of the water-Cu nanofluids to predict the thermal and rheological properties. The molecular dynamics simulation is carried out to achieve a thermodynamic equilibrium, based on a state that is defined by targeted thermodynamic properties of the system. The Green-Kubo method is used to predict the thermal conductivity and viscosity of the system. The study considers the use of different combining rules such as Lorentz-Berthelot and sixth-power rules for defining the inter-atomic potentials for water modeled by SPC/E and nanoparticles modeled by Lennard-Jones potential. The predicted effective properties that are thermal conductivity and shear viscosity are then compared with experimental data from literature. The predicted transport properties at different temperatures and particle concentrations are compared to experimental data from literature for model validation.

Thermal Conductivity of Single-Wall Carbon Nanotubes

2004 ◽  
Author(s):  
Hongliang Zhong ◽  
Jennifer R. Lukes
Keyword(s):  
Experimental Data ◽  
Thermal Conductivity ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Tube Length ◽  
Single Wall Carbon Nanotubes ◽  
Single Wall Carbon ◽  
Simulation Methodology

Despite the significant amount of research on single-wall carbon nanotubes, their thermal conductivity has not been well established. To date only one experimental thermal conductivity measurement has been reported for these molecules around room temperature, with large uncertainty in the thermal conductivity values. Existing theoretical predictions based on molecular dynamics simulation range from several hundred to 6600 W/m-K. In an attempt to clarify the order-of magnitude discrepancy in the literature, this paper utilizes molecular dynamics simulation to systematically examine the thermal conductivity of several (10, 10) single-wall carbon nanotubes as a function of length, temperature, boundary conditions and molecular dynamics simulation methodology. The present results indicate that thermal conductivity ranges from about 30–300 W/m-K depending on the various simulation conditions. The results are unconverged and keep increasing at the longest tube length, 40 nm. Agreement with the majority of literature data is achieved for the tube lengths treated here. Discrepancies in thermal conductivity magnitude with experimental data are primarily attributed to length effects, although simulation methodology, stress, and intermolecular potential may also play a role. Quantum correction of the calculated results reveals thermal conductivity temperature dependence in qualitative agreement with experimental data.

Lattice thermal conductivity of monolayer AsP from first-principles molecular dynamics

2018 ◽  
Vol 20 (20) ◽  
pp. 14024-14030 ◽  
Author(s):  
Yajing Sun ◽  
Zhigang Shuai ◽  
Dong Wang
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Dynamics Simulation ◽  
Black Phosphorene ◽  
First Principles Molecular Dynamics

Our first-principles molecular dynamics simulation demonstrates that puckered AsP monolayer has reduced thermal conductivity and increased anisotropy as compared to black phosphorene.

The Thermal Conductivity of Magnesite, Dolomite and Calcite as Determined by Molecular Dynamics Simulation

2018 ◽  
Vol 19 ◽  
pp. 18-34 ◽  
Author(s):  
Leila Momenzadeh ◽  
Behdad Moghtaderi ◽  
Xian Feng Liu ◽  
Scott William Sloan ◽  
Irina V. Belova ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Long Range ◽  
Experimental Studies ◽  
Dynamics Simulation ◽  
Heat Current ◽  
Phonon Modes ◽  
Temperature Dependent ◽  
Potential Parameters

In this study, the phonon-based thermal conductivity of magnesite (MgCO3) and dolomite (CaMg(CO3)2) is calculated and compared with an earlier recent calculation on calcite (CaCO3). Equilibrium molecular dynamics simulation by way of the elegant Green-Kubo formalism is used for calculating the thermal conductivity. The thermal conductivity is investigated over a wide temperature range (from 200 K to 800 K) for all of the above mentioned materials. The most reliable potential parameters are used for characterising the interatomic interactions. In all of the models, two independent mechanisms are considered. The first is temperature independent, which is relevant to the acoustic short-range and optical phonons, and the other is temperature dependent, which is linked to the acoustic long-range phonons. In the study, the heat current autocorrelation function (HCACF) is calculated over the averages of the NPT, NVT and NVE ensembles in the x- and z- directions. In addition, it is shown that the optical, acoustic short- and long-range phonon modes are the main contributors to the decomposition model of the thermal conductivity. In a further investigation, the effects of the computational cell sizes on the thermal conductivity are investigated with five different simulation blocks containing 30, 240, 810, 1920 and 6480 atoms. Finally, this research provides a comparison of the thermal conductivity from this study and experimental studies: they are in good agreement.

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