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).