Understanding of structure-property relations and process mechanisms are essential for rational design of advanced functional materials. In our lab at CHE-IITH, using diverse computational tools (QM/MD/ML/MC), we investigate interactions, assembly and reactions of organic, biological and inorganic materials from atomic to 1000 nm length scales to provide accurate insights which may be impractical or impossible to obtain experimentally.

Key Research Interests:

1. Force Field Development: Force field (FF) is ensemble of numbers which represent inter and intra molecular interactions between atoms. We develop compatible, fast and accurate force field for classical molecular dynamics simulations based on Interface Force Field protocol for various organic, bio or inorganic materials. Accurate FFs are needed for quantitatively accurate and productive simulations to generate actionable results.

2. Graphitic Materials: We model atomistic behavior of various graphitic materials, i.e. graphene, graphite and carbon nanotubes (CNTS) and their interfaces to study interfacial structuring, transport properties and CNT application to biosensing. We employ polarizable model which are developed inhouse, can respond to changes in electric field and outperform all other state of the art models in predicting cation-pi interactions and interfacial interactions.

3. Modelling of Alloys and Mixed Oxides: With the in-house development of accurate non-bonded models, accurate simulation of mixed oxides and metal alloys is possible on large length scales with atomistic detail. Possible applications include studying the process of corrosion/oxidation, bulk and interfacial properties of alloys, glass, ceramics and oxide films etc.