Physical Chemistry Laboratory , Masoumeh Foroutan

Our research is centered around the simulation of systems containing nano-structures such as  carbon nanotubes, graphene and graphene dioxide. Our group is  interested in understanding confinement effects of graphene and graphene oxide on the structure and dynamics of some fluids such as water and ionic liquids and also on liquid–solid phase transition of water. In these studies, we are using classical molecular dynamics (MD) simulation methods with classical force fields. Also, we are using computational methods to study of the permeability and selectivity of graphene sheets with designed sub nanometer pores. We are engaged in  understanding the molecular origin of smart surfaces and investigations on wetting, adsorption and interfacial tension.
Other Research Interests
• Study of dispersion of carbon/boron nitride nanotubes in surfactant/polymer aqueous solutions by MD simulation
•  Investigation of  interfacial binding between carbon nanotubes/boron nitride nanotubes and polymers by MD simulation
• Thermodynamics of solutions