Mohammad Hossein Kowsari

Mohammad Hossein Kowsari

Associate Professor

Department of Chemistry

Chemistry Building, Room 207
mhkowsari [at]


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.

Research Interests

- 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).

Research Keywords

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


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