Dr. Kowsari's research team focuses on Molecular Dynamics (MD) Simulation of ionic liquids (ILs) and Deep Eutectic Solvents (DESs) with the aim of investigating the microscopic structure, dynamics, transport, and thermodynamic properties of these neoteric green solvents in the pure and/or mixture form. Both the bulk and the confined liquid states are considered. Dr. Kowsari's research group also interest to the MD study of Proteins in IL-water systems, Biomembranes, Drug Design, Zeolites, Nano-confined fluids, and Carbon Nanotubes systems. More recently, we have been working on problems in the area of simulation of binary mixtures of ionic liquids with CO2, Water, and CH3CN, and DMSO. We also focus on air separation and H2 adsorption properties of Li-LSX zeolite.
- Simulations of thermodynamics, dynamics and transport properties, structure and solubility, in room temperature ionic liquids (RTILs) and the binary mixtures of ionic liquids (ILs) with CO2 or other gaseous species, ILs/Water, ILs/Carbon Nanotubes and ILs/Organic compound. - Simulations of complex materials e.g., metal organic frameworks (MOFs), zeolites, confined fluids, crude-oil, pharmaceutical systems. - Simulations of dynamics, structure, and thermodynamics of guest molecules in porous materials for gas separation and purification. - Development of force fields for different families of materials. - MD simulation of Proteins (and other biomolecules) in the aqueous ILs. - MD simulation study of systems including deep eutectic solvents (DESs).
Physical Chemistry, Theoretical Chemistry, Computational Chemistry, Molecular Dynamics (MD) Simulation Ionic Liquids (ILs), Deep Eutectic Solvents (DESs), Molecular Cosolvents Protein in IL-Water Systems, Biomembranes, Drug Design Nano-Structures, Confined Fluids, Gaseous Mixtures in Zeolites, and Metal Organic Frameworks (MOFs)
Advanced Physical Chemistry
Statistical Thermodynamics
New Topics in Physical Chemistry
Molecular Simulation
Molecular Spectroscopy
Theoretical Chemistry of Nano-structures
Seminar
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