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Title: A molecular dynamics study of thermal transport in nanoparticle doped Argon like solid

Abstract

Interfacial phenomena such as mass and type of the interstitial atom, nano scale material defect influence heat transfer and the effect become very significant with the reduction of the material size. Non Equilibrium Molecular Dynamics (NEMD) simulation was carried out in this study to investigate the effect of the interfacial phenomena on solid. Argon like solid was considered in this study and LJ potential was used for atomic interaction. Nanoparticles of different masses and different molecular defects were inserted inside the solid. From the molecular simulation, it was observed that a large interfacial mismatch due to change in mass in the homogenous solid causes distortion of the phonon frequency causing increase in thermal resistance. Position of the doped nanoparticles have more profound effect on the thermal conductivity of the solid whereas influence of the mass ratio is not very significant. Interstitial atom positioned perpendicular to the heat flow causes sharp reduction in thermal conductivity. Structural defect caused by the molecular defect (void) also observed to significantly affect the thermal conductivity of the solid.

Authors:
; ;  [1]
  1. Department of Mechanical Engineering Bangladesh University of Engineering and Technology (BUET) Dhaka (Bangladesh)
Publication Date:
OSTI Identifier:
22608558
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1754; Journal Issue: 1; Conference: ICME 2015: 11. international conference on mechanical engineering, Dhaka (Bangladesh), 18-20 Dec 2015; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; ARGON; ATOMS; DEFECTS; DOPED MATERIALS; EQUILIBRIUM; HEAT; HEAT FLUX; HEAT TRANSFER; INTERACTIONS; MASS; MOLECULAR DYNAMICS METHOD; NANOPARTICLES; PHONONS; SIMULATION; SOLIDS; THERMAL CONDUCTIVITY

Citation Formats

Shahadat, Muhammad Rubayat Bin, E-mail: rubayat37@gmail.com, Ahmed, Shafkat, and Morshed, A. K. M. M.. A molecular dynamics study of thermal transport in nanoparticle doped Argon like solid. United States: N. p., 2016. Web. doi:10.1063/1.4958412.
Shahadat, Muhammad Rubayat Bin, E-mail: rubayat37@gmail.com, Ahmed, Shafkat, & Morshed, A. K. M. M.. A molecular dynamics study of thermal transport in nanoparticle doped Argon like solid. United States. doi:10.1063/1.4958412.
Shahadat, Muhammad Rubayat Bin, E-mail: rubayat37@gmail.com, Ahmed, Shafkat, and Morshed, A. K. M. M.. 2016. "A molecular dynamics study of thermal transport in nanoparticle doped Argon like solid". United States. doi:10.1063/1.4958412.
@article{osti_22608558,
title = {A molecular dynamics study of thermal transport in nanoparticle doped Argon like solid},
author = {Shahadat, Muhammad Rubayat Bin, E-mail: rubayat37@gmail.com and Ahmed, Shafkat and Morshed, A. K. M. M.},
abstractNote = {Interfacial phenomena such as mass and type of the interstitial atom, nano scale material defect influence heat transfer and the effect become very significant with the reduction of the material size. Non Equilibrium Molecular Dynamics (NEMD) simulation was carried out in this study to investigate the effect of the interfacial phenomena on solid. Argon like solid was considered in this study and LJ potential was used for atomic interaction. Nanoparticles of different masses and different molecular defects were inserted inside the solid. From the molecular simulation, it was observed that a large interfacial mismatch due to change in mass in the homogenous solid causes distortion of the phonon frequency causing increase in thermal resistance. Position of the doped nanoparticles have more profound effect on the thermal conductivity of the solid whereas influence of the mass ratio is not very significant. Interstitial atom positioned perpendicular to the heat flow causes sharp reduction in thermal conductivity. Structural defect caused by the molecular defect (void) also observed to significantly affect the thermal conductivity of the solid.},
doi = {10.1063/1.4958412},
journal = {AIP Conference Proceedings},
number = 1,
volume = 1754,
place = {United States},
year = 2016,
month = 7
}
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