An atomistic-continuum hybrid approach for modelling transport phenomena at the micro- and nano-scale

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

doi:10.1115/ICNMM2013-73071

An atomistic-continuum hybrid approach for modelling transport phenomena at the micro- and nano-scale

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

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

In this work, the atomistic-continuum hybrid model called the Laplacian method is introduced as a framework for modeling transport phenomena at the micro and nano-scale. The method is explained and the micro-to-macro and macro-to-micro coupling steps discussed. Three techniques for noise reduction (namely the bonsai box, the seamless strategy and the continuum estimation) are discussed. Comparison with benchmark full-MD cases shows very accurate results.

Original language	English
Title of host publication	ASME 2013 11th International Conference on Nanochannels, Microchannels and Minichannels, ICNMM 2013
DOIs	https://doi.org/10.1115/ICNMM2013-73071
Publication status	Published - 2013
Externally published	Yes
Event	ASME 2013 11th International Conference on Nanochannels, Microchannels and Minichannels, ICNMM 2013 - Sapporo, Japan Duration: 16 Jun 2013 → 19 Jun 2013

Conference

Conference	ASME 2013 11th International Conference on Nanochannels, Microchannels and Minichannels, ICNMM 2013
Country/Territory	Japan
City	Sapporo
Period	16/06/13 → 19/06/13

ASJC Scopus subject areas

Fluid Flow and Transfer Processes
Process Chemistry and Technology
Modelling and Simulation

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10.1115/ICNMM2013-73071

Cite this

@inproceedings{a2e4ba33e288458fa9ef074e3483a741,

title = "An atomistic-continuum hybrid approach for modelling transport phenomena at the micro- and nano-scale",

abstract = "In this work, the atomistic-continuum hybrid model called the Laplacian method is introduced as a framework for modeling transport phenomena at the micro and nano-scale. The method is explained and the micro-to-macro and macro-to-micro coupling steps discussed. Three techniques for noise reduction (namely the bonsai box, the seamless strategy and the continuum estimation) are discussed. Comparison with benchmark full-MD cases shows very accurate results.",

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

year = "2013",

doi = "10.1115/ICNMM2013-73071",

language = "English",

isbn = "9780791855591",

booktitle = "ASME 2013 11th International Conference on Nanochannels, Microchannels and Minichannels, ICNMM 2013",

note = "ASME 2013 11th International Conference on Nanochannels, Microchannels and Minichannels, ICNMM 2013 ; Conference date: 16-06-2013 Through 19-06-2013",

}

Alexiadis, A, Lockerby, DA, Borg, MK & Reese, JM 2013, An atomistic-continuum hybrid approach for modelling transport phenomena at the micro- and nano-scale. in ASME 2013 11th International Conference on Nanochannels, Microchannels and Minichannels, ICNMM 2013., V001T12A004, ASME 2013 11th International Conference on Nanochannels, Microchannels and Minichannels, ICNMM 2013, Sapporo, Japan, 16/06/13. https://doi.org/10.1115/ICNMM2013-73071

An atomistic-continuum hybrid approach for modelling transport phenomena at the micro- and nano-scale. / Alexiadis, Alessio; Lockerby, Duncan A.; Borg, Matthew K. et al.
ASME 2013 11th International Conference on Nanochannels, Microchannels and Minichannels, ICNMM 2013. 2013. V001T12A004.

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

TY - GEN

T1 - An atomistic-continuum hybrid approach for modelling transport phenomena at the micro- and nano-scale

AU - Alexiadis, Alessio

AU - Lockerby, Duncan A.

AU - Borg, Matthew K.

AU - Reese, Jason M.

PY - 2013

Y1 - 2013

N2 - In this work, the atomistic-continuum hybrid model called the Laplacian method is introduced as a framework for modeling transport phenomena at the micro and nano-scale. The method is explained and the micro-to-macro and macro-to-micro coupling steps discussed. Three techniques for noise reduction (namely the bonsai box, the seamless strategy and the continuum estimation) are discussed. Comparison with benchmark full-MD cases shows very accurate results.

AB - In this work, the atomistic-continuum hybrid model called the Laplacian method is introduced as a framework for modeling transport phenomena at the micro and nano-scale. The method is explained and the micro-to-macro and macro-to-micro coupling steps discussed. Three techniques for noise reduction (namely the bonsai box, the seamless strategy and the continuum estimation) are discussed. Comparison with benchmark full-MD cases shows very accurate results.

UR - https://www.scopus.com/pages/publications/84892660533

U2 - 10.1115/ICNMM2013-73071

DO - 10.1115/ICNMM2013-73071

M3 - Conference contribution

AN - SCOPUS:84892660533

SN - 9780791855591

BT - ASME 2013 11th International Conference on Nanochannels, Microchannels and Minichannels, ICNMM 2013

T2 - ASME 2013 11th International Conference on Nanochannels, Microchannels and Minichannels, ICNMM 2013

Y2 - 16 June 2013 through 19 June 2013

ER -

An atomistic-continuum hybrid approach for modelling transport phenomena at the micro- and nano-scale

Abstract

Conference

ASJC Scopus subject areas

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