Lennard-Jones fluids in a nanochannel

Remco Hartkamp, Stefan Luding

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademic

9 Citations (Scopus)
19 Downloads (Pure)

Abstract

During the past few decades molecular dynamics has been a widely applied tool to simulate fluid confined in micro/nano geometries. What makes interfacial fluids fundamentally different from the bulk fluid is the fact that their density varies considerably over microscopic distances. A class of such strongly inhomogeneous fluids are fluids confined in very narrow channels by solid boundaries. In this work, the goal is to study the density and stress terms across the channel. We simulate planar Poiseuille flow of a Lennard-Jones fluid in channels of various widths in the nanoscale regime. A body force and a local thermostat are applied in order to simulate a steady-state flow. Layering and anisotropy in stress are obtained near the walls of the channel, which leads to non-Newtonian rheology. Understanding and quantifying the non-Newtonian behavior is a first step towards deriving a constitutive model that describes locally the behavior of a strongly confined fluid.
Original languageEnglish
Title of host publication7th International Conference on Multiphase Flow
Editors Nuernberg Messe GmbH
Place of PublicationNuernberg
PublisherNuernberg Messe GmbH
Pages1-7
Number of pages7
Publication statusPublished - 30 May 2010
Event7th International Conference on Multiphase Flow, ICMF 2010 - Tampa, United States
Duration: 30 May 20104 Jun 2010
Conference number: 7

Conference

Conference7th International Conference on Multiphase Flow, ICMF 2010
Abbreviated titleICMF
CountryUnited States
CityTampa
Period30/05/104/06/10

Fingerprint

fluids
equilibrium flow
thermostats
laminar flow
rheology
molecular dynamics
anisotropy
geometry

Keywords

  • IR-80371
  • METIS-272310

Cite this

Hartkamp, R., & Luding, S. (2010). Lennard-Jones fluids in a nanochannel. In Nuernberg Messe GmbH (Ed.), 7th International Conference on Multiphase Flow (pp. 1-7). Nuernberg: Nuernberg Messe GmbH.
Hartkamp, Remco ; Luding, Stefan. / Lennard-Jones fluids in a nanochannel. 7th International Conference on Multiphase Flow. editor / Nuernberg Messe GmbH. Nuernberg : Nuernberg Messe GmbH, 2010. pp. 1-7
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Hartkamp, R & Luding, S 2010, Lennard-Jones fluids in a nanochannel. in Nuernberg Messe GmbH (ed.), 7th International Conference on Multiphase Flow. Nuernberg Messe GmbH, Nuernberg, pp. 1-7, 7th International Conference on Multiphase Flow, ICMF 2010, Tampa, United States, 30/05/10.

Lennard-Jones fluids in a nanochannel. / Hartkamp, Remco; Luding, Stefan.

7th International Conference on Multiphase Flow. ed. / Nuernberg Messe GmbH. Nuernberg : Nuernberg Messe GmbH, 2010. p. 1-7.

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademic

TY - GEN

T1 - Lennard-Jones fluids in a nanochannel

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AU - Luding, Stefan

PY - 2010/5/30

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N2 - During the past few decades molecular dynamics has been a widely applied tool to simulate fluid confined in micro/nano geometries. What makes interfacial fluids fundamentally different from the bulk fluid is the fact that their density varies considerably over microscopic distances. A class of such strongly inhomogeneous fluids are fluids confined in very narrow channels by solid boundaries. In this work, the goal is to study the density and stress terms across the channel. We simulate planar Poiseuille flow of a Lennard-Jones fluid in channels of various widths in the nanoscale regime. A body force and a local thermostat are applied in order to simulate a steady-state flow. Layering and anisotropy in stress are obtained near the walls of the channel, which leads to non-Newtonian rheology. Understanding and quantifying the non-Newtonian behavior is a first step towards deriving a constitutive model that describes locally the behavior of a strongly confined fluid.

AB - During the past few decades molecular dynamics has been a widely applied tool to simulate fluid confined in micro/nano geometries. What makes interfacial fluids fundamentally different from the bulk fluid is the fact that their density varies considerably over microscopic distances. A class of such strongly inhomogeneous fluids are fluids confined in very narrow channels by solid boundaries. In this work, the goal is to study the density and stress terms across the channel. We simulate planar Poiseuille flow of a Lennard-Jones fluid in channels of various widths in the nanoscale regime. A body force and a local thermostat are applied in order to simulate a steady-state flow. Layering and anisotropy in stress are obtained near the walls of the channel, which leads to non-Newtonian rheology. Understanding and quantifying the non-Newtonian behavior is a first step towards deriving a constitutive model that describes locally the behavior of a strongly confined fluid.

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Hartkamp R, Luding S. Lennard-Jones fluids in a nanochannel. In Nuernberg Messe GmbH, editor, 7th International Conference on Multiphase Flow. Nuernberg: Nuernberg Messe GmbH. 2010. p. 1-7