Research Papers

A Particle-Continuum Hybrid Framework for Transport Phenomena and Chemical Reactions in Multicomponent Systems at the Micro and Nanoscale

[+] Author and Article Information
Alessio Alexiadis

School of Chemical Engineering,
University of Birmingham,
Birmingham B15 2TT, UK
e-mail: a.alexiadis@bham.ac.uk

Duncan A. Lockerby

School of Engineering,
University of Warwick,
Coventry CV4 7AL, UK

Matthew K. Borg

Mechanical and Aerospace Engineering,
University of Strathclyde,
Glasgow G1 1XJ, UK

Jason M. Reese

School of Engineering,
University of Edinburgh,
Edinburgh EH9 3JL, UK

We call this technique of reducing the size of the computational domain “bonsai” from the Japanese practice of miniaturizing trees.

Manuscript received March 13, 2014; final manuscript received February 7, 2015; published online May 14, 2015. Assoc. Editor: L.Q. Wang.

J. Heat Transfer 137(9), 091010 (Sep 01, 2015) (6 pages) Paper No: HT-14-1130; doi: 10.1115/1.4030223 History: Received March 13, 2014; Revised February 07, 2015; Online May 14, 2015

The particle-continuum hybrid Laplacian method is extended as a framework for modeling all transport phenomena in fluids at the micro and nanoscale including multicomponent mass transfer and chemical reactions. The method is explained, and the micro-to-macro and macro-to-micro coupling steps are discussed. Two techniques for noise reduction (namely, the bonsai box (BB) and the seamless strategy) are discussed. Comparisons with benchmark full-molecular dynamics (MD) cases for micro and nano thermal and reacting flows show excellent agreement and good computational efficiency.

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Fig. 1

Schematic representation of the hybrid approach in a channel flow configuration

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Fig. 2

Schematic of the BB technique: combining multiple MD simulations as a single larger MD simulation with boundary conditions and internal constraints

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Fig. 3

Comparison between streaming velocity results obtained with full-MD and the hybrid method (case 1, nonisothermal Poiseuille flow)

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Fig. 4

Comparison between temperature results obtained with full-MD and the hybrid method (case 1, nonisothermal Poiseuille flow)

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Fig. 5

Comparison between mass fraction results for species A in the mixture obtained with full-MD and the hybrid method (case 2, isothermal stagnant flow)

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Fig. 6

Comparison between mass fraction results for species A in the mixture obtained with full-MD and the hybrid method (case 3, radioactive decay)

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Fig. 7

Comparison between mass fraction results for species A in the mixture obtained with full-MD and the hybrid method (case 4, first-order chemical reaction)

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Fig. 8

Comparison between mixture temperatures obtained with full-MD and the hybrid method (case 5, exothermal chemical reaction)




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