Thermal Conductivity Estimation of Nano Graphene Using Equilibrium Molecular Dynamics With Andersen and Berendsen Thermostats

2011 ◽  
Author(s):  
Masoud H. Khadem ◽  
Aaron P. Wemhoff
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Potential Model ◽  
Control Method ◽  
Honeycomb Structure ◽  
Heat Current ◽  
Wide Range ◽  
Nano Graphene ◽  
The Impact ◽  
Covalent Interactions

The impact of the temperature control method on the thermal conductivity of a small sheet of graphene is studied. Equilibrium Molecular Dynamics (EMD) simulations are used to evaluate the heat current fluctuations and thermal conductivity calculations. The Tersoff potential model is used to determine the covalent interactions between carbon atoms of the graphene’s honeycomb structure. Green-Kubo relations are employed to estimate thermal conductivity values. Andersen and Berendsen thermostats are separately utilized to obtain a desired temperature for the canonical (NVT) ensemble. The influence of the chosen thermostat on the estimated thermal conductivity found to be significant. The wide range of computational and experimental results shows that further work is required to confidently determine the thermal conductivity of this material.

Molecular Dynamics Determination of the Lattice Thermal Conductivity of the Cubic Phase of Hafnium Dioxide

2020 ◽  
Vol 27 ◽  
pp. 177-185
Author(s):  
Leila Momenzadeh ◽  
Irina V. Belova ◽  
Graeme E. Murch
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Autocorrelation Function ◽  
Lattice Thermal Conductivity ◽  
Hafnium Dioxide ◽  
Industrial Applications ◽  
Cubic Phase ◽  
Heat Current ◽  
Phonon Modes ◽  
Wide Range

The wide range of industrial applications is the main reason for an increased interest in dioxides such as HfO2. In this study, classical molecular dynamic simulations were performed to calculate the lattice thermal conductivity of the cubic phase of HfO2, over a temperature range of 100-3000 K, based on the Green-Kubo fluctuation method. In this research, the heat current autocorrelation function and lattice thermal conductivity were calculated in the a-direction. The lattice thermal conductivity of the cubic phase of HfO2 was found to be a result of three contributions. These were the optical and acoustic short-range and long-range phonon modes. Comparisons between the results of the research and experimental data when available indicate good agreement. Keywords: lattice thermal conductivity, molecular dynamics, Green-Kubo formalism, heat current autocorrelation function, hafnium dioxid

Energy absorbed ability and damage analysis for honeycomb sandwich material of bio-inspired micro aerial vehicle under low velocity impact

2020 ◽  
pp. 095440622097542
Author(s):  
Jianxun Du ◽  
Peng Hao ◽  
Mabao Liu ◽  
Rui Xue ◽  
Lin’an Li
Keyword(s):  
Honeycomb Structure ◽  
Low Velocity Impact ◽  
Parameter Study ◽  
Low Velocity ◽  
Micro Aerial Vehicle ◽  
Thin Walled Structures ◽  
Wide Range ◽  
Aerial Vehicle ◽  
Thin Walled ◽  
The Impact

Because of the advantages of light weight, small size, and good maneuverability, the bio-inspired micro aerial vehicle has a wide range of application prospects and development potential in military and civil areas, and has become one of the research hotspots in the future aviation field. The beetle’s elytra possess high strength and provide the protection of the abdomen while being functional to guarantee its flight performance. In this study, the internal microstructure of beetle’s elytra was observed by scanning electron microscope (SEM), and a variety of bionic thin-walled structures were proposed and modelled. The energy absorption characteristics and protective performance of different configurations of thin-walled structures with hollow columns under impact loading was analyzed by finite element method. The parameter study was carried out to show the influence of the velocity of impactor, the impact angle of the impactor and the wall thickness of honeycomb structure. This study provides an important inspiration for the design of the protective structure of the micro aerial vehicle.

Thermo-Optic Tuning Efficiency of Micro Ring Resonators on Low Thermal Resistance Silicon Photonics Substrates

2017 ◽  
Author(s):  
Shenghui Lei ◽  
Alexandre Shen ◽  
Ryan Enright
Keyword(s):  
Thermal Conductivity ◽  
Thermal Resistance ◽  
Thermal Performance ◽  
Silicon Photonics ◽  
Communication Systems ◽  
Device Fabrication ◽  
Ring Resonators ◽  
Wide Range ◽  
Soi Substrates ◽  
The Impact

Silicon photonics has emerged as a scalable technology platform for future optotelectronic communication systems. However, the current use of SiO2-based silicon-on-insulator (SOI) substrates presents a thermal challenge to integrated active photonic components such as lasers and semiconductor optical amplifiers due to the poor thermal properties of the buried SiO2 optical cladding layer beneath these devices. To improve the thermal performance of these devices, it has been suggested that SiO2 be replaced with aluminum nitride (AlN); a dielectric with suitable optical properties to function as an effective optical cladding that, in its crystalline state, demonstrates a high thermal conductivity (∼100× larger than SiO2 in current SOI substrates). On the other hand, the tuning efficiencies of thermally-controlled optical resonators and phase adjusters, crucial components for widely tunable lasers and modulators, are directly proportional to the thermal resistance of these devices. Therefore, the low thermal conductivity buried SiO2 layer in the SOI substrate is beneficial. Moreover, to further improve the thermal performance of these devices air trenches have been used to further thermally isolate these devices, resulting in up to ∼10× increase in tuning efficiency. Here, we model the impact of changing the buried insulator on a SOI substrate from SiO2 to high quality AlN on the thermal performance of a MRR. We map out the thermal performance of the MRR over a wide range of under-etch levels using a thermo-electrical model that incorporates a pseudo-etching approach. The pseudo-etching model is based on the diffusion equation and distinguishes the regions where substrate material is removed during device fabrication. The simulations reveal the extent to which air trenches defined by a simple etch pattern around the MRR device can increase the thermal resistance of the device. We find a critical under-etch below which no benefit is found in terms of the MRR tuning efficiency. Above this critical under-etch, the tuning efficiency increases exponentially. For the SiO2-based MRR, the thermal resistance increases by ∼7.7× between the un-etched state up to the most extreme etch state. In the unetched state, the thermal resistance of the AlN-based MRR is only ∼4% of the SiO2-based MRR. At the extreme level of under-etch, the thermal resistance of the AlN-based MRR is still only ∼60% of the un-etched SiO2-based MRR. Our results suggest the need for a more complex MRR thermal isolation strategy to significantly improve tuning efficiencies if an AlN-based SOI substrate is used.

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.

scholarly journals Molecular Dynamics Simulations on Influence of Defect on Thermal Conductivity of Silicon Nanowires

2021 ◽  
Vol 9 ◽  
Author(s):  
Hao Li ◽  
Qiancheng Rui ◽  
Xiwen Wang ◽  
Wei Yu
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Silicon Nanowires ◽  
Surface Defects ◽  
Low Frequency ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
The Impact

A non-equilibrium molecular dynamics simulation method is conducted to study the thermal conductivity (TC) of silicon nanowires (SiNWs) with different types of defects. The impacts of defect position, porosity, temperature, and length on the TC of SiNWs are analyzed. The numerical results indicate that SiNWs with surface defects have higher TC than SiNWs with inner defects, the TC of SiNWs gradually decreases with the increase of porosity and temperature, and the impact of temperature on the TC of SiNWs with defects is weaker than the impact on the TC of SiNWs with no defects. The TC of SiNWs increases as their length increases. SiNWs with no defects have the highest corresponding frequency of low-frequency peaks of phonon density of states; however, when SiNWs have inner defects, the lowest frequency is observed. Under the same porosity, the average phonon participation of SiNWs with surface defects is higher than that of SiNWs with inner defects.

scholarly journals The Anomalous Behavior of Thermodynamic Parameters in the Three Widom Deltas of Carbon Dioxide-Ethanol Mixture

2021 ◽  
Vol 22 (18) ◽  
pp. 9813
Author(s):  
Evgenii Igorevich Mareev ◽  
Alexander Petrovich Sviridov ◽  
Vyacheslav Mihailovich Gordienko
Keyword(s):  
Carbon Dioxide ◽  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Thermodynamic Parameters ◽  
Molar Fraction ◽  
Anomalous Behavior ◽  
Density Fluctuations ◽  
Ethanol Mixture ◽  
The Third ◽  
Wide Range

Using molecular dynamics, we demonstrated that in the mixture of carbon dioxide and ethanol (25% molar fraction) there are three pronounced regions on the p-T diagram characterized by not only high-density fluctuations but also anomalous behavior of thermodynamic parameters. The regions are interpreted as Widom deltas. The regions were identified as a result of analyzing the dependences of density, density fluctuations, isobaric thermal conductivity, and clustering of a mixture of carbon dioxide and ethanol in a wide range of pressures and temperatures. Two of the regions correspond to the Widom delta for pure supercritical carbon dioxide and ethanol, while the third region is in the immediate vicinity of the critical point of the binary mixture. The origin of these Widom deltas is a result of the large mixed linear clusters formation.

Thermal Properties for Bulk Silicon Based on the Determination of Relaxation Times Using Molecular Dynamics

2009 ◽  
Vol 132 (1) ◽  
Author(s):  
Javier V. Goicochea ◽  
Marcela Madrid ◽  
Cristina Amon
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Thermal Properties ◽  
Total Energy ◽  
Normal Mode ◽  
Relaxation Times ◽  
Dispersion Relations ◽  
Boltzmann Transport ◽  
Mode Decomposition ◽  
The Impact

Molecular dynamics simulations are performed to estimate acoustical and optical phonon relaxation times, dispersion relations, group velocities, and specific heat of silicon needed to solve the Boltzmann transport equation (BTE) at 300 K and 1000 K. The relaxation times are calculated from the temporal decay of the autocorrelation function of the fluctuation of total energy of each normal mode in the ⟨100⟩ family of directions, where the total energy of each mode is obtained from the normal mode decomposition of the motion of the silicon atoms over a period of time. Additionally, silicon dispersion relations are directly determined from the equipartition theorem obtained from the normal mode decomposition. The impact of the anharmonic nature of the potential energy function on the thermal expansion of the crystal is determined by computing the lattice parameter at the cited temperatures using a NPT (i.e., constant number of atoms, pressure, and temperature) ensemble, and are compared with experimental values reported in the literature and with those computed analytically using the quasiharmonic approximation. The dependence of the relaxation times with respect to the frequency is identified with two functions that follow the functional form of the relaxation time expressions reported in the literature. From these functions a simplified version of relaxation times for each normal mode is extracted. Properties, such as group and phase velocities, thermal conductivity, and mean free path, needed to further develop a methodology for the thermal analysis of electronic devices (i.e., from nano- to macroscales) are determined once the relaxation times and dispersion relations are obtained. The thermal properties are validated by comparing the BTE-based thermal conductivity against the predictions obtained from the Green–Kubo method. It is found that the relaxation times closely resemble the ones obtained from perturbation theory at high temperatures; the contribution to the thermal conductivity of the transverse acoustic, longitudinal acoustic, and longitudinal optical modes being approximately 30%, 60%, and 10%, respectively, and the contribution of the transverse optical mode negligible.

Thermal Conductivity of Polyethylene Chains Using Molecular Dynamics Simulations

2008 ◽  
Author(s):  
Asegun Henry ◽  
Gang Chen
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Chains ◽  
High Thermal Conductivity ◽  
Polymer Materials ◽  
Single Chain ◽  
Wide Range ◽  
Dynamics Simulations ◽  
Limiting Case

We used molecular dynamics simulations to calculate the thermal conductivity of polyethylene chains, by employing the widely used Green-Kubo formula. The simulations use the AIREBO potential and employ periodic boundary conditions to mimic the dynamics of an infinite chain. In this limiting case, we observed that when the simulation domain is large enough the thermal conductivity diverges. The results suggest that single polymer chains intrinsically have high thermal conductivity. Although polymers are generally known to have low thermal conductivity, our observation of divergent thermal conductivity in a single chain suggests that high thermal conductivity polymer materials can be engineered, which would be of interest to a wide range of applications.

Critical Invalidation of Temperature Dependence of Nanofluid Thermal Conductivity Enhancement

2013 ◽  
Vol 135 (5) ◽  
Author(s):  
Kisoo Han ◽  
Wook-Hyun Lee ◽  
Clement Kleinstreuer ◽  
Junemo Koo
Keyword(s):  
Thermal Conductivity ◽  
Natural Convection ◽  
Temperature Dependence ◽  
Temperature Limit ◽  
Thermal Conductivity Enhancement ◽  
Supporting Evidence ◽  
Conductivity Enhancement ◽  
Wide Range ◽  
Wire Method ◽  
The Impact

Of interest is the accurate measurement of the enhanced thermal conductivity of certain nanofluids free from the impact of natural convection. Owing to its simplicity, wide range of applicability and short response time, the transient hot-wire method (THWM) is frequently used to measure the thermal conductivity of fluids. In order to gain a sufficiently high accuracy, special care should be taken to assure that each measurement is not affected by initial heat supply delay, natural convection, and signal noise. In this study, it was found that there is a temperature limit when using THWM due to the incipience of natural convection. The results imply that the temperature-dependence of the thermal conductivity enhancement observed by other researchers might be misleading when ignoring the impact of natural convection; hence, it could not be used as supporting evidence of the effectiveness of micromixing due to Brownian motion. Thus, it is recommended that researchers report how they keep the impact of the natural convection negligible and check the integrity of their measurements in the future researches.

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