Molecular Dynamics Simulations of Coupling between Flow and Heat Transfer in a Nanochannel

2012 ◽  
Vol 455-456 ◽  
pp. 155-160
Author(s):  
Zhi Hai Kou ◽  
Min Li Bai
Keyword(s):  
Heat Transfer ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Flow And Heat Transfer ◽  
Dynamics Simulations

Molecular Dynamics Simulations of Coupling between Flow and Heat Transfer in a Nanochannel

2012 ◽  
Vol 455-456 ◽  
pp. 155-160
Author(s):  
Zhi Hai Kou ◽  
Min Li Bai
Keyword(s):  
Heat Transfer ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Wall Temperature ◽  
Solid Wall ◽  
Slip Length ◽  
Three Dimensional ◽  
Flow And Heat Transfer ◽  
Kapitza Length ◽  
Dynamics Simulations

Simulation of microscale thermo-fluidic transport has attracted considerable attention in recent years owing to rapid advances in nanoscience and nanotechnology. The three-dimensional molecular dynamics simulations are performed for coupling between flow and heat transfer in a nanochannel. Effects of interface wettability, shear rate and wall temperature are discussed. It is found that there exist the relatively immobile solid-like layers adjacent to each solid wall with higher number density. Both slip length and Kapitza length at the solid-liquid interface increase linearly with the increasing wall temperature. The Kapitza length decreases monotonously with the increasing shear rates. The slip length is found to be overestimated by 5.10% to 10.27%, while Kapitza length is overestimated by 8.92% to 19.09% for the solid-solid interaction modeled by the Lennard-Jones potential.

Heat Transfer on Walls in Molecular Dynamics Simulations: Modelling With Vibrating Reflective Walls

2008 ◽  
Author(s):  
E. A. T. van den Akker ◽  
A. J. H. Frijns ◽  
A. A. van Steenhoven ◽  
P. A. J. Hilbers
Keyword(s):  
Heat Transfer ◽  
Molecular Dynamics ◽  
Boundary Condition ◽  
Heat Exchange ◽  
Molecular Dynamics Simulations ◽  
A Priori ◽  
Computation Time ◽  
Good Choice ◽  
Competitive Model ◽  
Dynamics Simulations

In simulations of micro channel cooling, the heat exchange from fluid to channel wall is an important aspect. Hence the heat exchange should be included in the model. Although numerically very expensive, it can be done by using a molecular wall. Numerically cheap implementations of a wall are the reflective wall and the thermal wall, and the combination of both, the diffusive-specular wall. In this paper we introduce the concept of a vibrating reflective wall as a boundary condition for molecular dynamics simulations. It is shown that the heat transfer with the vibrating reflective wall is the same as with a molecular wall, and that computation time is reduced greatly. As a competitive model, the diffusive-specular boundary condition is analyzed; it is shown that a good choice of parameters can give similar results in the same computation time, but the choice of parameters is not known a priori, therefore the vibrating reflective wall boundary condition is preferable.

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