Controllers for imposing continuum-to-molecular boundary conditions in arbitrary fluid flow geometries

Matthew Karl Borg, Graham Macpherson, Jason Reese

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46 Citations (Scopus)
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We present a new parallelised controller for steering an arbitrary geometric region of a molecular dynamics (MD) simulation towards a desired thermodynamic and hydrodynamic state. We show that the controllers may be applied anywhere in the domain to set accurately an initial MD state, or solely at boundary regions to prescribe non-periodic boundary conditions (PBCs) in MD simulations. The mean molecular structure and velocity autocorrelation function remain unchanged (when sampled a few molecular diameters away from the constrained region) when compared with those distributions measured using PBCs. To demonstrate the capability of our new controllers, we apply them as non-PBCs in parallel to a complex MD mixing nano-channel and in a hybrid MD continuum simulation with a complex coupling region. The controller methodology is easily extendable to polyatomic MD fluids.
Original languageEnglish
Pages (from-to)745-757
Number of pages13
JournalMolecular Simulation
Issue number10
Publication statusPublished - Sep 2010


  • molecular dynamics
  • hybrid MD continuum simulations
  • boundary conditions
  • nanofluidics
  • thermodynamic state
  • controllers


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