A particle-continuum hybrid framework for transport phenomena and chemical reactions in multicomponent systems at the micro and nanoscale

Alessio Alexiadis; Duncan A. Lockerby; Matthew K. Borg; Jason M. Reese

doi:10.1115/1.4030223

A particle-continuum hybrid framework for transport phenomena and chemical reactions in multicomponent systems at the micro and nanoscale

Alessio Alexiadis^*, Duncan A. Lockerby, Matthew K. Borg, Jason M. Reese

^*Corresponding author for this work

School of Engineering

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English
Article number	091010
Number of pages	6
Journal	Journal of Heat Transfer
Volume	137
Issue number	9
DOIs	https://doi.org/10.1115/1.4030223
Publication status	Published - Sept 2015

Keywords / Materials (for Non-textual outputs)

microfluidics
nanofluidics
atomistic-continuum hybrid methods
molecular dynamics
computational fluid dynamics
heat transfer
GRAND-CANONICAL ENSEMBLE
MOLECULAR-DYNAMICS SIMULATIONS
MULTISCALE METHOD
HEAT-TRANSFER
NANO-FLOWS
FLUIDS

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10.1115/1.4030223

Fluid-Net: Edinburgh Fluid Dynamics Group
Viola, I. M., Reese, J., Hoskins, P., Vanneste, J., Leimkuhler, B., Berera, A., Morozov, A., Haszeldine, S., Tett, S. & Bethune, I.
30/06/14 → 30/06/15
Project: University Awarded Project Funding
The First Open-Source Software for Non-Continuum Flows in Engineering
Reese, J. & Borg, M.
EPSRC
1/10/13 → 31/03/18
Project: Research
Non-Equilibrium Fluid Dynamics for Micro/Nano Engineering Systems
Reese, J., Lockerby, D. A., Emerson, D. R. & Borg, M.
1/01/11 → 16/02/16
Project: Project from a former institution

Cite this

@article{aaf1019f94104ad29a5f339916f74212,

title = "A particle-continuum hybrid framework for transport phenomena and chemical reactions in multicomponent systems at the micro and nanoscale",

abstract = "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.",

keywords = "microfluidics, nanofluidics, atomistic-continuum hybrid methods, molecular dynamics, computational fluid dynamics, heat transfer, GRAND-CANONICAL ENSEMBLE, MOLECULAR-DYNAMICS SIMULATIONS, MULTISCALE METHOD, HEAT-TRANSFER, NANO-FLOWS, FLUIDS",

author = "Alessio Alexiadis and Lockerby, {Duncan A.} and Borg, {Matthew K.} and Reese, {Jason M.}",

year = "2015",

month = sep,

doi = "10.1115/1.4030223",

language = "English",

volume = "137",

journal = "Journal of Heat Transfer",

issn = "0022-1481",

publisher = "American Society of Mechanical Engineers(ASME)",

number = "9",

}

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T1 - A particle-continuum hybrid framework for transport phenomena and chemical reactions in multicomponent systems at the micro and nanoscale

AU - Alexiadis, Alessio

AU - Lockerby, Duncan A.

AU - Borg, Matthew K.

AU - Reese, Jason M.

PY - 2015/9

Y1 - 2015/9

N2 - 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.

AB - 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.

KW - microfluidics

KW - nanofluidics

KW - atomistic-continuum hybrid methods

KW - molecular dynamics

KW - computational fluid dynamics

KW - heat transfer

KW - GRAND-CANONICAL ENSEMBLE

KW - MOLECULAR-DYNAMICS SIMULATIONS

KW - MULTISCALE METHOD

KW - HEAT-TRANSFER

KW - NANO-FLOWS

KW - FLUIDS

U2 - 10.1115/1.4030223

DO - 10.1115/1.4030223

M3 - Article

SN - 0022-1481

VL - 137

JO - Journal of Heat Transfer

JF - Journal of Heat Transfer

IS - 9

M1 - 091010

ER -

A particle-continuum hybrid framework for transport phenomena and chemical reactions in multicomponent systems at the micro and nanoscale

Abstract

Keywords / Materials (for Non-textual outputs)

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Projects

Fluid-Net: Edinburgh Fluid Dynamics Group

The First Open-Source Software for Non-Continuum Flows in Engineering

Non-Equilibrium Fluid Dynamics for Micro/Nano Engineering Systems

Cite this