Molecular Dynamics of Thermal Boundary Resistance Between a Carbon Nanotube and Surrounding Fluids

2011 ◽  
Author(s):  
Jin Hyeok Cha ◽  
Shohei Chiashi ◽  
Junichiro Shiomi ◽  
Shigeo Maruyama
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Local Density ◽  
Md Simulations ◽  
Boundary Resistance ◽  
Thermal Boundary Resistance ◽  
Single Walled Carbon Nanotube ◽  
Thermal Boundary Conductance ◽  
Parametric Studies ◽  
Potential Parameters

Using classical molecular dynamics (MD) simulations, we studied the thermal boundary resistance (TBR)—the inverse of thermal boundary conductance (TBC)—between a single-walled carbon nanotube (SWNT) and surrounding Lennard-Jones (LJ) fluids. With the aim of identifying a general model that explains the TBC for various surrounding materials, the TBC was calculated for three different surrounding LJ fluids, hydrogen, nitrogen, and argon, in a supercritical phase. The results show that the TBC between an SWNT and a surrounding LJ fluid strongly depends on both the local density of the molecules in the first adsorption layer outside SWNT and the intermaterial potential parameters. We also note that the influence of mass on the TBC has a far more significant effect than other intermaterial potential parameters. Furthermore, through our parametric studies we obtained a phenomenological description of the TBC between an SWNT and a surrounding LJ fluid.

Heat Transfer at Aluminum–Water Interfaces: Effect of Surface Roughness

2012 ◽  
Vol 3 (3) ◽  
Author(s):  
H. Sam Huang ◽  
Vikas Varshney ◽  
Jennifer L. Wohlwend ◽  
Ajit K. Roy
Keyword(s):  
Heat Transfer ◽  
Surface Roughness ◽  
Finite Element ◽  
Md Simulations ◽  
Boundary Resistance ◽  
Thermal Boundary Resistance ◽  
Mesoscopic Scale ◽  
Macroscopic Scale ◽  
Microscopic Scale ◽  
Thermal Boundary Conductance

In this paper, we studied the effect of microscopic surface roughness on heat transfer between aluminum and water by molecular dynamic (MD) simulations and macroscopic surface roughness on heat transfer between aluminum and water by finite element (FE) method. It was observed that as the microscopic scale surface roughness increases, the thermal boundary conductance increases. At the macroscopic scale, different degrees of surface roughness were studied by finite element method. The heat transfer was observed to enhance as the surface roughness increases. Based on the studies of thermal boundary conductance as a function of system size at the molecular level, a procedure was proposed to obtain the thermal boundary conductance at the mesoscopic scale. The thermal boundary resistance at the microscopic scale obtained by MD simulations and the thermal boundary resistance at the mesoscopic scale obtained by the extrapolation procedure can be included and implemented at the interfacial elements in the finite element method at the macroscopic scale. This provides us a useful model, in which different scales of surface roughness can be included, for heat transfer analysis.

Molecular Dynamics Study of Thermal Boundary Resistance: Evidence of Strong Inelastic Scattering Transport Channels

2004 ◽  
Author(s):  
Robert J. Stevens ◽  
Pamela M. Norris ◽  
Leonid V. Zhigilei
Keyword(s):  
Molecular Dynamics ◽  
Inelastic Scattering ◽  
Optical Phonon ◽  
Energy Transport ◽  
Lattice Mismatch ◽  
Md Simulations ◽  
Boundary Resistance ◽  
Thermal Boundary Resistance ◽  
Phonon Modes ◽  
Phonon Excitation

With the ever-decreasing size of microelectronics, growing applications of superlattices, and development of nanotechnology, thermal resistances of interfaces are becoming increasingly central to thermal management. Although there has been much success in understanding thermal boundary resistance (TBR) at low temperature, the current models for room temperature TBR are not adequate. This work examines TBR using molecular dynamics (MD) simulations of a simple interface between two FCC solids. The simulations reveal a temperature dependence of TBR, which is an indication of inelastic scattering in the classical limit. Introduction of point defects and lattice-mismatch-induced disorder in the interface region is found to assist the energy transport across the interface. This is believed to be due to the added sites for inelastic scattering and optical phonon excitation. A simple MD experiment was conducted by directing a phonon wave packet towards the interface. Inelastic scattering, which increases transport across the interface, was directly observed. Another mechanism of energy transport through the interface involving localization of optical phonon modes at the interface was also revealed in the simulations.

Electric field triggered release of gas from a quasi-one-dimensional hydrate in the carbon nanotube

Nanoscale ◽  
2020 ◽  
Vol 12 (24) ◽  
pp. 12801-12808
Author(s):  
Jiaxian Li ◽  
Hangjun Lu ◽  
Xiaoyan Zhou
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Electric Field ◽  
Gas Hydrates ◽  
Md Simulations ◽  
Triggered Release ◽  
Nitrogen Gas ◽  
Single Walled Carbon Nanotube ◽  
One Dimensional ◽  
Single Walled Carbon

We systematically investigate the effects of an axial electric field on the formation and decomposition of quasi-one-dimensional nitrogen gas hydrates within a single-walled carbon nanotube (SWNT) by using molecular dynamics (MD) simulations.

Molecular Dynamics Studies of Surface Nucleation and Crystal Growth of Si on SiO2 Substrates

2005 ◽  
Vol 899 ◽  
Author(s):  
Byoung-Min Lee ◽  
Hong Koo Baik ◽  
Takahide Kuranaga ◽  
Shinji Munetoh ◽  
Teruaki Motooka
Keyword(s):  
Thin Film ◽  
Molecular Dynamics ◽  
Crystal Growth ◽  
Surface Energy ◽  
Md Simulations ◽  
Lower Surface ◽  
Surface Nucleation ◽  
Lower Surface Energy ◽  
Potential Parameters ◽  
Si Thin Film

AbstractMolecular dynamics (MD) simulations of atomistic processes of nucleation and crystal growth of silicon (Si) on SiO2 substrate have been performed using the Tersoff potential based on a combination of Langevin and Newton equations. A new set of potential parameters was used to calculate the interatomic forces of Si and oxygen (O) atoms. It was found that the (111) plane of the Si nuclei formed at the surface was predominantly parallel to the surface of MD cell. The values surface energy for (100), (110), and (111) planes of Si at 77 K were calculated to be 2.27, 1.52, and 1.20 J/m2, respectively. This result suggests that, the nucleation leads to a preferred (111) orientation in the poly-Si thin film at the surface, driven by the lower surface energy.

A Modified Thermal Boundary Resistance Model for FCC Structures

2009 ◽  
Author(s):  
Ruijie Zhao ◽  
Yunfei Chen ◽  
Kedong Bi ◽  
Meihui Lin ◽  
Zan Wang
Keyword(s):  
Phonon Scattering ◽  
Phonon Dispersion ◽  
Theoretical Calculations ◽  
Theoretical Models ◽  
Md Simulations ◽  
Boundary Resistance ◽  
Nonequilibrium Molecular Dynamics ◽  
Thermal Boundary Resistance ◽  
Inelastic Channel ◽  
The Right

A modified lattice-dynamical model is proposed to calculate the thermal boundary resistance at the interface between two fcc lattices. The nonequilibrium molecular dynamics (MD) simulation is employed to verify the theoretical calculations. In our physical model, solid crystal argon is set at the left side and the right side structure properties are tunable by setting the atomic mass and the interactive energy strength among atoms with different values. In the case of mass mismatch, the predictions of the lattice-dynamical (LD) model agree well at low temperature while the calculations of the diffuse mismatch model (DMM) based on the detailed phonon dispersion agree well at high temperature with the MD simulations. The modified LD model, considering a partially specular and partially diffuse phonon scattering, can explain the simulations reasonably in the whole temperature rage. The good agreement between the theoretical calculations and the simulations may be attributed to that phonon scattering mechanisms are dominated by elastic scattering at the perfect interfaces. In the case of interactive energy strength mismatch, the simulations are under the predictions of both the theoretical models, which may be attributed to the fact that this mismatch can bring about an outstanding contribution to opening up an inelastic channel for heat transfer at the interfaces.

Influence of Carbon Nanotube Aspect Ratio on Glass Transition Temperature of Polymers: A Molecular Dynamics Simulation Study

2015 ◽  
Vol 817 ◽  
pp. 797-802 ◽  
Author(s):  
Cai Jiang ◽  
Jian Wei Zhang ◽  
Shao Feng Lin ◽  
Su Ju ◽  
Da Zhi Jiang
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Carbon Nanotube ◽  
Transition Temperature ◽  
Glass Transition Temperature ◽  
Aspect Ratio ◽  
Epoxy Resin ◽  
Md Simulations ◽  
Diglycidyl Ether ◽  
Dynamics Simulation

Molecular dynamics (MD) simulations on three single walled carbon nanotube (SWCNT) reinforced epoxy resin composites were conducted to study the influence of SWCNT type on the glass transition temperature (Tg) of the composites. The composite matrix is cross-linked epoxy resin based on the epoxy monomers bisphenol A diglycidyl ether (DGEBA) cured by diaminodiphenylmethane (DDM). MD simulations of NPT (constant number of particles, constant pressure and constant temperature) dynamics were carried out to obtain density as a function of temperature for each composite system. The Tg was determined as the temperature corresponding to the discontinuity of plot slopes of the densityvsthe temperature. In order to understand the motion of polymer chain segments above and below the Tg, various energy components and the MSD at various temperatures of the composites were investigated and their roles played in the glass transition process were analyzed. The results show that the Tg of the composites increases with increasing aspect ratio of the embedded SWCNT

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