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
- MD simulation of lipid bilayers (membranes) & the antibacterial performance of bis-imidazolium-based ionic liquids
Additional information can be obtained from the list of publications.