RESEARCH INTEREST
Our research work involves computational modeling of systems and prediction of their properties in real-life applications. We deal with Gas Separation and Storage (e.g., CO2, natural gas, etc.), Energy Storage, Chemical Sensing, and Study of Microscopic Phenomena, both structure and dynamics, at the atomic scale. In addition, we aim at exploring biological phenomena and drug design. Density functional theory (DFT) and empirical force field based simulations including Molecular Dynamics method are commonly adopted for study. Complementary experimental techniques, wherever applicable, are used in our studies.
Usually advanced porous materials such as Metal-Organic Frameworks (MOFs), Covalent Organic Frameworks (COFs), Zeolite Imidazole Frameworks (ZIFs) or similar class of materials are considered for gas separation and energy harvesting applications. In order to address global warming effect and obtain clean energy (carbon free), discovery of new materials is our primary goal to separate out CO2 from the air and store natural gas. By suitable modification either at coordinating center or ligand sites, anchoring proton transfer through frameworks is also our focus to achieve proton transfer capability at the same length of proton conducting polymer membranes, which are costly, used in electrochemical energy storage devices such as fuel cell.
Air pollutants, volatile organic compounds (VOC) or toxic chemicals/ions are vulnerable to human’s health and can cause acute diseases. Their facile detection as well as isolation are of paramount importance. We strive towards modeling and developing new chemical sensors by using different materials and molecules, which can be cost effective and allow real-time detection.
Various microscopic phenomena manifested in actual biomolecules or their prototypes and solvent, e.g., water interfaces are not properly understood. Structural organization, orientation, H-bonds and dynamics including translational-rotational dynamics are not easy to extract by experimental means. These are crucial to know as they influence biological functions, providing indirect evidences of types of interactions prevailing between them. Incidentally, these are also associated with design of suitable drugs and studying their activity. This is also one of the components of our research.