Our group is working in the multidisciplinary field of computational science, which intersects physics, chemistry, materials science and engineering. We apply advanced computational simulation methods to address critical challenges in various areas including 2D materials, solar energy, cement chemistry, surface phenomena, nanostructures, magnetism, spintronics, and hydrogen storage from nano to macroscale. We work in collaboration with both experimental and theory colleagues and also conducts joint projects both in Europe and USA.
Design, Functionalization and Applications of Two-Dimensional Materials
(i) the investigation of the optical properties of dumbbell structures of group-IV 2D systems
(ii) effects of background electronic charge on the optical spectrum of graphene
(iii) influence of doping on the electronic and transport properties of hex-BP
(iv) optical gap tuning of new classes of 2D materials by modifying system size and strain effects.
Cement Chemistry
Inclusion Complexes of Cyclodextrine Molecules
Cyclodextrins (CDs) are a class of cyclic oligosaccharides. The most common native CDs having 6, 7, or 8 glucose units are named as α-CD, β-CD and γ-CD, respectively . There are also chemically modified CDs like hydroxypropyl-beta-cyclodextrin (HPβCD) in which some of the hydroxyl groups are substituted with hydroxypropyl groups. CDs are water-soluble molecules with rigid and well defined structures. As outstanding supramolecules with hydrophobic cavity, CDs are capable of forming non-covalent complexes with various compounds including poorly soluble drugs, antibiotics, and volatile compounds, etc. The inclusion complex formation in the CD systems is favored by substitution of the high-enthalpy water molecules within the CD cavity, with an appropriate guest molecule of low polarity. CDs provide advantages like suppressing of unpleasant odors and tastes, improvement in the solubility of guest molecules, better protection against light or oxygen for guest compounds, delay in the degradation or evaporation of guest molecules that are highly volatile. In particular, here we investigate the properties of inclusion complexes of cyclodextrines with some molecules which can find some applications in food industry, drug delivery.
Solar Fuels
In the currently intensifying quest to harness solar energy for the powering of our planet, solar fuels is an attractive alternative strategy which traps solar energy in the form of chemical bonds. Solar-thermal fuels reversibly store solar energy in the bonds of molecules by photoconversion, and can release this stored energy in the form of heat upon activation. Many conventional photoswichable molecules could be considered as solar thermal fuels, although they suffer from low energy density and/or short lifetime in the photoinduced high-energy metastable state, rendering their practical use unfeasible. Here, a new approach to the design of chemistries for solar thermal fuel applications, wherein well-known photoswitchable molecules are either connected by different linker agents to form molecular rings or are decorated on nanoscale template will be presented. This approach allows for a significant increase in both the amount of stored energy per molecule and the stability of the fuels.
Hydrogen Storage:
Hydrogen is considered to be one of the best alternative and renewable fuels because of its abundance, easy synthesis, and nonpolluting nature when used in fuel cells. However, the main obstacles are the safe storage, slow kinetics, poor reversibility, and very low desorption temperatures for the physisorption materials. We are suggesting novel methods to overcome these problems by functionalizing molecular systems and/or nanoscale templates.
