MD boundary conditions for pressure gradient flows: nano-mixing and nano-droplet deformation in extensional flows

Matthew Karl Borg; William Nicholls; Jason Reese

MD boundary conditions for pressure gradient flows: nano-mixing and nano-droplet deformation in extensional flows

Matthew Karl Borg, William Nicholls, Jason Reese

Mechanical And Aerospace Engineering

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

153 Downloads (Pure)

Abstract

We present new algorithms for simulating pressure gradient flows in molecular dynamics (MD) simulations. Nano-channel inlet and outlet non-periodic boundary conditions are implemented using hydrodynamic state reservoirs and flux boundary models at arbitrary boundaries of the domain geometry. We demonstrate the new method in a complex nano-mixer configuration and for droplet deformation in extensional flow channels. The technique which we propose is applicable to any complex nano-channel configuration, and may serve as a useful tool in engineering design of nano-scale applications.

Original language	English
Title of host publication	Nanotech 2010
Subtitle of host publication	Technical proceedings of the 2010 NSTI nanotechnology conference and expo (volumes 1-3)
Place of Publication	Abingdon
Number of pages	5
Publication status	Published - 21 Jun 2010
Event	13th NSTI Nanotech 2010 Conference - Anaheim, California, , United States Duration: 21 Jun 2010 → 24 Jun 2010

Conference

Conference	13th NSTI Nanotech 2010 Conference
Country/Territory	United States
City	Anaheim, California,
Period	21/06/10 → 24/06/10

Keywords

nanofluidics
molecular dynamics
Hybrid Continuum-Molecular
Boundary Conditions

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Reese JM Pure MD boundary conditions for pressure gradient flows Nano mixing and nano droplet deformation in extensional flows 2011Submitted manuscript, 1.55 MB

Cite this

@inproceedings{924d278285484097ac7eb44f777d6e85,

title = "MD boundary conditions for pressure gradient flows: nano-mixing and nano-droplet deformation in extensional flows",

abstract = "We present new algorithms for simulating pressure gradient flows in molecular dynamics (MD) simulations. Nano-channel inlet and outlet non-periodic boundary conditions are implemented using hydrodynamic state reservoirs and flux boundary models at arbitrary boundaries of the domain geometry. We demonstrate the new method in a complex nano-mixer configuration and for droplet deformation in extensional flow channels. The technique which we propose is applicable to any complex nano-channel configuration, and may serve as a useful tool in engineering design of nano-scale applications.",

keywords = "nanofluidics, molecular dynamics, Hybrid Continuum-Molecular, Boundary Conditions",

author = "Borg, {Matthew Karl} and William Nicholls and Jason Reese",

year = "2010",

month = jun,

day = "21",

language = "English",

isbn = "9781439834183",

booktitle = "Nanotech 2010",

note = "13th NSTI Nanotech 2010 Conference ; Conference date: 21-06-2010 Through 24-06-2010",

}

MD boundary conditions for pressure gradient flows : nano-mixing and nano-droplet deformation in extensional flows. / Borg, Matthew Karl; Nicholls, William; Reese, Jason.

Nanotech 2010: Technical proceedings of the 2010 NSTI nanotechnology conference and expo (volumes 1-3). Abingdon, 2010.

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

TY - GEN

T1 - MD boundary conditions for pressure gradient flows

T2 - 13th NSTI Nanotech 2010 Conference

AU - Borg, Matthew Karl

AU - Nicholls, William

AU - Reese, Jason

PY - 2010/6/21

Y1 - 2010/6/21

N2 - We present new algorithms for simulating pressure gradient flows in molecular dynamics (MD) simulations. Nano-channel inlet and outlet non-periodic boundary conditions are implemented using hydrodynamic state reservoirs and flux boundary models at arbitrary boundaries of the domain geometry. We demonstrate the new method in a complex nano-mixer configuration and for droplet deformation in extensional flow channels. The technique which we propose is applicable to any complex nano-channel configuration, and may serve as a useful tool in engineering design of nano-scale applications.

AB - We present new algorithms for simulating pressure gradient flows in molecular dynamics (MD) simulations. Nano-channel inlet and outlet non-periodic boundary conditions are implemented using hydrodynamic state reservoirs and flux boundary models at arbitrary boundaries of the domain geometry. We demonstrate the new method in a complex nano-mixer configuration and for droplet deformation in extensional flow channels. The technique which we propose is applicable to any complex nano-channel configuration, and may serve as a useful tool in engineering design of nano-scale applications.

KW - nanofluidics

KW - molecular dynamics

KW - Hybrid Continuum-Molecular

KW - Boundary Conditions

UR - http://www.nanoscienceworks.org/publications/books/nanotech-2010-technical-proceedings-of-the-2010-nsti-nanotechnology-conference-and-expo-volumes-1-3

UR - http://www.taylorandfrancis.com/books/details/9781439834183/

M3 - Conference contribution book

SN - 9781439834183

BT - Nanotech 2010

CY - Abingdon

Y2 - 21 June 2010 through 24 June 2010

ER -

MD boundary conditions for pressure gradient flows: nano-mixing and nano-droplet deformation in extensional flows

Abstract

Conference

Keywords

Access to Document

Other files and links

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Fluid Flows at the Nano Scale: from Molecular Dynamics to Hydrodynamics

ARCHIE-WeSt (UOSHPC)

Cite this

MD boundary conditions for pressure gradient flows: nano-mixing and nano-droplet deformation in extensional flows

Abstract

Conference

Keywords

Access to Document

Other files and links

Fingerprint

Projects

Fluid Flows at the Nano Scale: from Molecular Dynamics to Hydrodynamics

Equipment

ARCHIE-WeSt (UOSHPC)

Cite this