A Laplacian-based algorithm for non-isothermal atomistic-continuum hybrid simulation of micro and nano-flows

Alessio Alexiadis; Duncan A.  Lockerby; Matthew Karl Borg; Jason Reese

doi:10.1016/j.cma.2013.05.020

A Laplacian-based algorithm for non-isothermal atomistic-continuum hybrid simulation of micro and nano-flows

Alessio Alexiadis, Duncan A. Lockerby, Matthew Karl Borg, Jason Reese

Mechanical And Aerospace Engineering

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

19 Citations (Scopus)

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Abstract

We propose a new hybrid algorithm for incompressible micro and nanoflows that applies to non-isothermal steady-state flows and does not require the calculation of the Irving–Kirkwood stress tensor or heat flux vector. The method is validated by simulating the flow in a channel under the effect of a gravity-like force with bounding walls at two different temperatures and velocities. The model shows very accurate results compared to benchmark full MD simulations. In the temperature results, in particular, the contribution of viscous dissipation is correctly evaluated.

Original language	English
Pages (from-to)	81-94
Number of pages	14
Journal	Computer Methods in Applied Mechanics and Engineering
Volume	264
DOIs	https://doi.org/10.1016/j.cma.2013.05.020
Publication status	Published - 1 Sept 2013

Keywords

Atomistic-continuum hybrid modelling
Molecular dynamics
Fluid dynamics

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10.1016/j.cma.2013.05.020

Alexiadis_etalComputMethodsApplMechEngrg2013
COPYRIGHT OWNED BY AUTHORS - OPEN-ACCESS ARTICLE
Final published version, 3.47 MBLicence: CC BY 4.0

Cite this

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title = "A Laplacian-based algorithm for non-isothermal atomistic-continuum hybrid simulation of micro and nano-flows",

abstract = "We propose a new hybrid algorithm for incompressible micro and nanoflows that applies to non-isothermal steady-state flows and does not require the calculation of the Irving–Kirkwood stress tensor or heat flux vector. The method is validated by simulating the flow in a channel under the effect of a gravity-like force with bounding walls at two different temperatures and velocities. The model shows very accurate results compared to benchmark full MD simulations. In the temperature results, in particular, the contribution of viscous dissipation is correctly evaluated.",

keywords = "Atomistic-continuum hybrid modelling , Molecular dynamics , Fluid dynamics",

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

note = "COPYRIGHT OWNED BY AUTHORS - OPEN-ACCESS ARTICLE",

year = "2013",

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doi = "10.1016/j.cma.2013.05.020",

language = "English",

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T1 - A Laplacian-based algorithm for non-isothermal atomistic-continuum hybrid simulation of micro and nano-flows

AU - Alexiadis, Alessio

AU - Lockerby, Duncan A.

AU - Borg, Matthew Karl

AU - Reese, Jason

N1 - COPYRIGHT OWNED BY AUTHORS - OPEN-ACCESS ARTICLE

PY - 2013/9/1

Y1 - 2013/9/1

N2 - We propose a new hybrid algorithm for incompressible micro and nanoflows that applies to non-isothermal steady-state flows and does not require the calculation of the Irving–Kirkwood stress tensor or heat flux vector. The method is validated by simulating the flow in a channel under the effect of a gravity-like force with bounding walls at two different temperatures and velocities. The model shows very accurate results compared to benchmark full MD simulations. In the temperature results, in particular, the contribution of viscous dissipation is correctly evaluated.

AB - We propose a new hybrid algorithm for incompressible micro and nanoflows that applies to non-isothermal steady-state flows and does not require the calculation of the Irving–Kirkwood stress tensor or heat flux vector. The method is validated by simulating the flow in a channel under the effect of a gravity-like force with bounding walls at two different temperatures and velocities. The model shows very accurate results compared to benchmark full MD simulations. In the temperature results, in particular, the contribution of viscous dissipation is correctly evaluated.

KW - Atomistic-continuum hybrid modelling

KW - Molecular dynamics

KW - Fluid dynamics

UR - http://www.scopus.com/inward/record.url?scp=84879437161&partnerID=8YFLogxK

UR - http://www.sciencedirect.com/science/article/pii/S0045782513001473

U2 - 10.1016/j.cma.2013.05.020

DO - 10.1016/j.cma.2013.05.020

M3 - Article

SN - 0045-7825

VL - 264

SP - 81

EP - 94

JO - Computer Methods in Applied Mechanics and Engineering

JF - Computer Methods in Applied Mechanics and Engineering

ER -

A Laplacian-based algorithm for non-isothermal atomistic-continuum hybrid simulation of micro and nano-flows

Abstract

Keywords

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Non-Equilibrium Fluid Dynamics for Micro/Nano Engineering Systems

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A Laplacian-based algorithm for non-isothermal atomistic-continuum hybrid simulation of micro and nano-flows

Abstract

Keywords

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E Infrastructure Bid - Recurrent Costs Bid

E Infrastructure Bid - Capital Equipment Bid

Non-Equilibrium Fluid Dynamics for Micro/Nano Engineering Systems

Equipment

ARCHIE-WeSt (UOSHPC)

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