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MICRO/NANOSCALE HEAT TRANSFER—PART I

Heat Transfer Predictions for Micro-/Nanochannels at the Atomistic Level Using Combined Molecular Dynamics and Monte Carlo Techniques

[+] Author and Article Information
S. V. Nedea1

Department of Mechanical Engineering, Energy Technology, Eindhoven University of Technology, P. O. Box 513, 5600 MB, Eindhoven, The Netherlandss.v.nedea@tue.nl

A. J. Markvoort, P. A. J. Hilbers

Department of Biomedical Engineering, BioModeling and BioInformatics, Eindhoven University of Technology, P. O. Box 513, 5600 MB, Eindhoven, The Netherlands

A. A. van Steenhoven

Department of Mechanical Engineering, Energy Technology, Eindhoven University of Technology, P. O. Box 513, 5600 MB, Eindhoven, The Netherlands

1

Corresponding author.

J. Heat Transfer 131(3), 033104 (Jan 21, 2009) (8 pages) doi:10.1115/1.3056592 History: Received September 25, 2007; Revised September 15, 2008; Published January 21, 2009

The thermal behavior of a gas confined between two parallel walls is investigated. Wall effects such as hydrophobic or hydrophilic wall interactions are studied, and the effect on the heat flux and other characteristic parameters such as density and temperature is shown. For a dilute gas, the dependence on gas-wall interactions of the temperature profile between the walls for the incident and reflected molecules is obtained using molecular dynamics (MD). From these profiles, the effective accommodation coefficients for different interactions and different mass fluid/wall ratio are derived. We show that Monte Carlo (MC) with Maxwell boundary conditions based on the accommodation coefficient gives good results for heat flux predictions when compared with pure molecular dynamics simulations. We use these effective coefficients to compute the heat flux predictions for a dense gas using MD and MC with Maxwell-like boundary conditions.

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Copyright © 2009 by American Society of Mechanical Engineers
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Figures

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Figure 6

MD heat flux profiles averaged in time for different fluid/wall mass ratios. From the bottom to the top are the heat flux lines for mass ratios 11, 12, 14, and 18. The results are for a dilute gas with η=0.005 and εG-S=0.50.

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Figure 7

Time average of the MD temperature profiles of particles going from the C-W wall (TL) and from the W-C wall (TR), for different mass ratios and ε: (a) m1/m2=11,12,14,18 and εLJ=0.10, (b) m1/m2=11,12,14,18 and εLJ=0.25, (c) m1/m2=11,12,14,18 and εLJ=0.50, and (d) m1/m2=11,12,14,18 and εtsLJ=1.0. All the results are for a dilute gas with η=0.005.

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Figure 1

Hydrophilic wall interactions modeled by Lennard-Jones potential with ε=0.10, 0.20, 0.50 and hydrophobic wall interactions modeled by truncated shifted Lennard-Jones with ε=1.0

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Figure 2

(a) MD results for the temperature of particles going to the left wall (cold-warm). (b) MD results for the temperature of particles going to the right wall (warm-cold). (c) MD results for the total temperature of particles between the walls. All the results are for a dilute gas with η=0.005.

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Figure 3

Time average of the temperature profiles of particles going to the left wall (cold-warm) and to the right wall using MD and MC. The parameters for the MD and MC simulations are (a) MC: α=0.12, MC: α=1.0, and MD: εLJ=0.10; (b) MC: α=0.37, MC: α=1.0, and MD: εLJ=0.25; (c) MC: α=0.58, MC: α=1.0, and MD: εLJ=0.50; and (d) MC: α=0.14, MC: α=1.0, and MD: εtsLJ=1.0. All the results are for a dilute gas with η=0.005.

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Figure 4

Time average of the temperature profiles of the total particles between the two walls. The parameters for the MD and MC simulations are (a) MC: α=0.12, MC: α=1.0, and MD: εLJ=0.10; (b) MC: α=0.37, MC: α=1.0, and MD: εLJ=0.25; (c) MC: α=0.58, MC: α=1.0, and MD: εLJ=0.50; and (d) MC: α=0.14, MC: α=1.0, and MD: εtsLJ=1.0. All the results are for a dilute gas with η=0.005.

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Figure 5

MC heat flux predictions as a function of accommodation coefficient α (Maxwell-type boundary conditions) with continuous lines. Comparison with MD heat prediction (points) for different gas-wall interactions (εLJ=0.10, εLJ=0.25, εLJ=0.5, and εtsLJ=1.0). The results are reported for a dilute gas with η=0.005.

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