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The physical sciences research area combines the fields of material design, discovery, and deployment with advanced information systems. This inter-disciplinary research group contributes to material sciences at every stage by conducting experiments, creating models based on the observations, and then building on these models to simulate various scenarios.

One of the major research agendas of the group is to develop modeling paradigms to study the behavior of materials at the lower length scale, and correlate the observations to the micro, meso, and macro scales in order to design and develop novel, better materials.


The groups working as part of this research area include:

  • Biomimesis: This team is currently engaged in the creation of: in-silico human skin for the virtual testing of pharmaceutical and personal care products; mechanical modelling of human skin to study muscle movement; and a data- and physics-based model of taste sensing in humans for the design and development of taste enhancers and flavors

  • Materials informatics: This group combines data-driven and physics-based approaches for the development of comprehensive platforms that can leverage large amounts of simulated and experimental data for the design of a specific class of materials

  • Integrated computational materials engineering (ICME): The ICME team is working on research for the screening and design of novel corrosion inhibitors and multi-scale models of polymer nanocomposites

  • Recovery of rare earths from e-waste: As part of a collaborative project between India and France, this team is working on the development of an in-silico tool for the screening and design of extractants and solvents for separation of rare earth metals from electronic waste

  • Functional coating: This group is working on a data-based screening paradigm to help design and develop coatings with the required functionality in a shorter period of time

  • Li-ion battery: This team is designing a modeling framework to estimate the state of health and charge of Li-ion batteries deployed in electric vehicles

People & Patents

  • Research team: Led by Principal Scientist Beena Rai, the team includes Rakesh Gupta; Naga Neehar Dingari; Soumyadipta Maiti; Sriram G.; Shankar Kausley; and Mahesh Mynam

  • Academic partners: IIT Bombay, India; IIT Kanpur, India; National Metallurgical Laboratory Jamshedpur, India; Institut de Chimie Séparative de Marcoule, France; Georgia Institute of Technology, USA; University of Florida, USA; and Harvard University, USA

  • Patents and publications (2016 onwards): This research group has secured two patents and applied for 25; more than 45 of their papers were published in various books, conferences, and journals

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