The atomistic-continuum hybrid taxonomy and the hybrid-hybrid approach

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

doi:10.1002/nme.4646

The atomistic-continuum hybrid taxonomy and the hybrid-hybrid approach

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 hybrid taxonomy a means of characterizing different atomistic-continuum methods on the basis of the type of information exchanged between the atomistic and the continuum solver is introduced. The formulation of the taxonomy raises a new hybrid possibility, called a hybrid-hybrid' method. Some examples of hybrid-hybrid simulations for dense fluids are discussed and validated against full molecular dynamics results.

Original language	English
Pages (from-to)	534-546
Number of pages	13
Journal	International Journal for Numerical Methods in Engineering
Volume	98
Issue number	7
DOIs	https://doi.org/10.1002/nme.4646
Publication status	Published - 18 May 2014

Keywords / Materials (for Non-textual outputs)

microfluidics
nanofluidics
atomistic-continuum hybrid methods
molecular dynamics
computational fluid dynamics
numerical methods
coupled solvers

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AlexiadisEtAlIJNME2014Accepted author manuscript, 6.15 MB

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title = "The atomistic-continuum hybrid taxonomy and the hybrid-hybrid approach",

abstract = "The hybrid taxonomy a means of characterizing different atomistic-continuum methods on the basis of the type of information exchanged between the atomistic and the continuum solver is introduced. The formulation of the taxonomy raises a new hybrid possibility, called a hybrid-hybrid' method. Some examples of hybrid-hybrid simulations for dense fluids are discussed and validated against full molecular dynamics results.",

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AU - Alexiadis, Alessio

AU - Lockerby, Duncan A.

AU - Borg, Matthew K.

AU - Reese, Jason M.

PY - 2014/5/18

Y1 - 2014/5/18

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AB - The hybrid taxonomy a means of characterizing different atomistic-continuum methods on the basis of the type of information exchanged between the atomistic and the continuum solver is introduced. The formulation of the taxonomy raises a new hybrid possibility, called a hybrid-hybrid' method. Some examples of hybrid-hybrid simulations for dense fluids are discussed and validated against full molecular dynamics results.

KW - microfluidics

KW - nanofluidics

KW - atomistic-continuum hybrid methods

KW - molecular dynamics

KW - computational fluid dynamics

KW - numerical methods

KW - coupled solvers

U2 - 10.1002/nme.4646

DO - 10.1002/nme.4646

M3 - Article

SN - 0029-5981

VL - 98

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JO - International Journal for Numerical Methods in Engineering

JF - International Journal for Numerical Methods in Engineering

IS - 7

ER -

The atomistic-continuum hybrid taxonomy and the hybrid-hybrid approach

Abstract

Keywords / Materials (for Non-textual outputs)

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