Kowsari Research Group

Research Interests:

Our current research focuses on structure, dynamics, transport, and thermodynamics properties of ionic liquids as the neoteric green solvents in the pure and/or mixture form. Both the bulk and the confined liquid states are considered. We also interest to study of guest behaviour in the Zeolites for gas separation and purification and also in Carbon Nanotubes systems. The Molecular Dynamics Simulation has been used as a main tool in our computational projects. Among the topics under study and works in progress are:

Simulations of dynamics and transport properties, structure and solubility, in room temperature ionic liquids (RTILs) and their applications to green chemistry
Simulations of complex materials e.g., gas hydrates (clathrates), zeolites, pharmaceutical and biological systems
MD simulations of melting process of ionic liquids and inclusion compounds
Simulations of dynamics, structure, and thermodynamics of binary mixtures of ionic liquids with CO₂ or other gaseous species, ILs/Water, and ILs/Organic compound
Ab initio calculations of the properties of room temperature ionic liquids and other compounds
MD simulations of confined ionic liquids in the nanoscale spaces and binary mixtures involves ionic liquids for bio applications
MD simulation of structure and dynamics of guest species in Zeolites for gas separation and purification
Development of force fields for different families of materials
MD simulation of biomolecules in the aqueous ionic liquids

More recently, we have been working on problems in the area of simulation of binary mixtures of ionic liquids with CO₂, Water, and CH₃CN. We also focus on air separation properties of Li-LSX zeolite.
Additional information can be obtained from the list of publications.

M. H. Kowsari Research Group