The next generation of science depends on solving the problem of linking simulations at different scales. In many physical processes, phenomena happening at the molecular scale determine the large-scale dynamics of the system. Boiling represents one such problem, where bubbles nucleating at the nanoscale depart from hot surfaces owing to fluid dynamics forces originating from millimetre-scale flow structures. To date, there is no existing modelling framework that can simultaneously capture all the relevant scales of this flow, that require molecular dynamics simulations at the nanoscale coupled with traditional continuum-scale techniques based on the control-volume formulation of the Navier-Stokes equations.

The objective of this project is to deliver a coupling platform, optimised for parallel computing, linking two popular molecular-scale and continuum-scale simulation tools that are already supported on ARCHER2, namely LAMMPS for molecular dynamics simulations (MD) and OpenFOAM for computational fluid dynamics (CFD) simulations. This will be achieved by extending the functionality of the coupling framework CPL library , developed by one of the investigators. The coupling is oriented towards the multi-scale simulation of nucleate boiling, where molecular dynamics resolves the near-wall field where nucleation occurs and continuum-scale fluid dynamics is used far from the wall where the bubble develops.

In this webinar, we will:

This webinar forms part of the ARCHER2 eCSE project: Hybrid Atomistic-Continuum Simulations of Boiling Across Scales (eCSE06-01)

This online session is open to all. It will use the Blackboard Collaborate platform.

eCSE project eCSE06-01



  • 2:29 Hybrid Atomistic-Continuum Simulations of Boiling (Mirco)
  • 6:34 The CPL Library (Ed)
  • 22:57 Running CPL lirbrary on ARCHER2, installation overview, using the modules (Gavin)
  • 30:41 Coupled OpenFOAM's solvers (Mirco)
  • 40:33 LAMMPS and coupling with CPL (Ed)
  • 51:34 The coupled Couette flow case (Ed)
  • 1:02:51 The coupled boiling case (Gabriele)
  • 1:14:29 Demo on ARCHER2 (Gabriele)
  • 1:23:13 Q & A