Molecular Simulation Methods in Porous Solids

  • Grand Canonical Monte Carlo (GCMC) and Molecular Dynamics (MD) methodologies for computational studies of adsorption and diffusion in porous materials and membranes. 
  • MD studies on the interaction of carbon nanostructures with lipid bilayers
  • Design of carbon - based molecular models for ultrafiltration and water treatment.
  • Study of water diffusion in Carbon Nanotubes via umbrella sampling MD.
  • Post process practices on simulated adsorption isotherms.
  • Free energy calculations using molecular dynamics.
  • Mass transfer simulations in porous media by continuous and molecular level approaches.
  • Machine learning approaches for the prediction of equilibrium and transport properties of porous solids and membranes.
  • Process engineering (gPROMS, ASPEN) for gas separations based on either pressure swing adsorption or membranes as well as solar limestone calcination (cement production/CO2 capture). 

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