Molecular dynamics pre-simulations for nanoscale computational fluid dynamics

David M. Holland, Duncan A. Lockerby, Matthew K. Borg, William D. Nicholls, Jason M. Reese

Research output: Contribution to journalArticlepeer-review

26 Citations (Scopus)
128 Downloads (Pure)


We present a procedure for using molecular dynamics (MD) simulations to provide essential fluid and interface properties for subsequent use in computational fluid dynamics (CFD) calculations of nanoscale fluid flows. The MD pre-simulations enable us to obtain an equation of state, constitutive relations, and boundary conditions for any given fluid/solid combination, in a form that can be conveniently implemented within an otherwise conventional Navier–Stokes solver. Our results demonstrate that these enhanced CFD simulations are then capable of providing good flow field results in a range of complex geometries at the nanoscale. Comparison for validation is with full-scale MD simulations here, but the computational cost of the enhanced CFD is negligible in comparison with the MD. Importantly, accurate predictions can be obtained in geometries that are more complex than the planar MD pre-simulation geometry that provides the nanoscale fluid properties. The robustness of the enhanced CFD is tested by application to water flow along a (15,15) carbon nanotube, and it is found that useful flow information can be obtained.

Original languageEnglish
Pages (from-to)461-474
Number of pages14
JournalMicrofluidics and Nanofluidics
Issue number3
Early online date20 Jun 2014
Publication statusPublished - Mar 2015


  • carbon nanotubes
  • computational fluid dynamics
  • hybrid methods
  • molecular dynamics
  • nanofluidics


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