We develop several models to predict:

  • Solubility in amorhpous, semicrystalline and composite polymers (pure and mixed fluids)
  • Diffusivity in polymers
  • Permeability in polymers
  • LL equilibria
  • Molecular screening of materials for specific separations

We develop models across various scales

  • Macroscopic (equations of state)
  • Atomistic (Molecular dynamics and MonteCarlo)
  • Multiscale (Bridging MD and macroscopic)
  • Hybrid macroscopic/Machine Learning

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