Modelling approaches for micro- and nanoscale diffusion phenomena

N. Asproulis, M. Benke, M. Lai, E. Shapiro, D. Drikakis, D. Brown, M. Dawson, G. Pollard, P. Loannou, V. Poulopoulos

Research output: Contribution to conferencePaper

1 Citation (Scopus)

Abstract

In this paper the current state-of-the-art approaches for modelling diffusion transport in micro and nanofluidic devices are reviewed. While convective transport plays a dominant role for most macroscale devices, the importance of diffusive transport phenomena increases as the characteristic dimensions of the system shrink to smaller scales. Identification of the suitable modelling approach depends on the characteristic time and length scales of the investigated problem as well as on number densities and molecular properties of the substance considered. Furthermore, most applications in nanotechnology are characterised by their inherent multiscale nature. In micro and nanofluidic devices, continuum models cannot fully capture the physics of the phenomena involved in particular areas. Consequently, the main modelling challenge for such devices is associated with multiple scales and transient regions exhibiting both continuum and molecular behaviour. Hybrid continuum-molecular and meta-modelling techniques are capable of describing this multiscale behaviour; however there are still open questions related to efficiency and applicability of the aforementioned techniques. In this paper an overview of the micro and nanoscale approaches for modelling diffusion transport is presented, including classical continuum level description, molecular dynamics, meta-scale models and hybrid multiscale techniques, with the focus on the transport of macromolecules.
Original languageEnglish
Pages175-188
Number of pages14
Publication statusPublished - 18 Sep 2008
EventGreen Chemistry and Engineering International Conference on Process Intensification and Nanotechnology - Albany, NY, United States
Duration: 15 Sep 200818 Sep 2008

Conference

ConferenceGreen Chemistry and Engineering International Conference on Process Intensification and Nanotechnology
CountryUnited States
CityAlbany, NY
Period15/09/0818/09/08

Fingerprint

Nanofluidics
Continuum
Modeling
Molecular Modeling
Transport Phenomena
Metamodeling
Multiple Scales
Nanotechnology
Continuum Model
Molecular Dynamics
Length Scale
Time Scales
Physics
Model

Keywords

  • nanotechnology
  • continuum mechanics
  • diffusion
  • molecular dynamics
  • nanofluidics
  • nanostructured materials
  • supramolecular chemistry

Cite this

Asproulis, N., Benke, M., Lai, M., Shapiro, E., Drikakis, D., Brown, D., ... Poulopoulos, V. (2008). Modelling approaches for micro- and nanoscale diffusion phenomena. 175-188. Paper presented at Green Chemistry and Engineering International Conference on Process Intensification and Nanotechnology, Albany, NY, United States.
Asproulis, N. ; Benke, M. ; Lai, M. ; Shapiro, E. ; Drikakis, D. ; Brown, D. ; Dawson, M. ; Pollard, G. ; Loannou, P. ; Poulopoulos, V. / Modelling approaches for micro- and nanoscale diffusion phenomena. Paper presented at Green Chemistry and Engineering International Conference on Process Intensification and Nanotechnology, Albany, NY, United States.14 p.
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Asproulis, N, Benke, M, Lai, M, Shapiro, E, Drikakis, D, Brown, D, Dawson, M, Pollard, G, Loannou, P & Poulopoulos, V 2008, 'Modelling approaches for micro- and nanoscale diffusion phenomena' Paper presented at Green Chemistry and Engineering International Conference on Process Intensification and Nanotechnology, Albany, NY, United States, 15/09/08 - 18/09/08, pp. 175-188.

Modelling approaches for micro- and nanoscale diffusion phenomena. / Asproulis, N.; Benke, M.; Lai, M.; Shapiro, E.; Drikakis, D.; Brown, D.; Dawson, M.; Pollard, G.; Loannou, P.; Poulopoulos, V.

2008. 175-188 Paper presented at Green Chemistry and Engineering International Conference on Process Intensification and Nanotechnology, Albany, NY, United States.

Research output: Contribution to conferencePaper

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T1 - Modelling approaches for micro- and nanoscale diffusion phenomena

AU - Asproulis, N.

AU - Benke, M.

AU - Lai, M.

AU - Shapiro, E.

AU - Drikakis, D.

AU - Brown, D.

AU - Dawson, M.

AU - Pollard, G.

AU - Loannou, P.

AU - Poulopoulos, V.

PY - 2008/9/18

Y1 - 2008/9/18

N2 - In this paper the current state-of-the-art approaches for modelling diffusion transport in micro and nanofluidic devices are reviewed. While convective transport plays a dominant role for most macroscale devices, the importance of diffusive transport phenomena increases as the characteristic dimensions of the system shrink to smaller scales. Identification of the suitable modelling approach depends on the characteristic time and length scales of the investigated problem as well as on number densities and molecular properties of the substance considered. Furthermore, most applications in nanotechnology are characterised by their inherent multiscale nature. In micro and nanofluidic devices, continuum models cannot fully capture the physics of the phenomena involved in particular areas. Consequently, the main modelling challenge for such devices is associated with multiple scales and transient regions exhibiting both continuum and molecular behaviour. Hybrid continuum-molecular and meta-modelling techniques are capable of describing this multiscale behaviour; however there are still open questions related to efficiency and applicability of the aforementioned techniques. In this paper an overview of the micro and nanoscale approaches for modelling diffusion transport is presented, including classical continuum level description, molecular dynamics, meta-scale models and hybrid multiscale techniques, with the focus on the transport of macromolecules.

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KW - molecular dynamics

KW - nanofluidics

KW - nanostructured materials

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Asproulis N, Benke M, Lai M, Shapiro E, Drikakis D, Brown D et al. Modelling approaches for micro- and nanoscale diffusion phenomena. 2008. Paper presented at Green Chemistry and Engineering International Conference on Process Intensification and Nanotechnology, Albany, NY, United States.