HPCE Highlight

Rajakumar Balla

Department of Chemistry

Areas of interest: Atmospheric Chemistry, Combustion Chemistry

Rajakumar Balla is currently a Professor in the Department of Chemistry, IIT Madras. He was a post-doctoral fellow at the National Oceanic and Atmospheric Administration (NOAA) during 2003-2006, University of Colorado, USA, before he joined the Institute in 2006. He obtained his Ph.D from the Indian Institute of Science, Bangalore in Physical Chemistry. His areas of research are atmospheric chemistry and combustion chemistry. His group has built a supersensitive long path optical spectrometer called Cavity Ring Down Spectrometer to understand the radical chemistry that happens in the atmosphere. He practices both experimental and computational methods to explore the solutions to the challenging problems relevant to global issues such as global warming and ozone loss due to the release of chemicals into the Earth's atmosphere.

How does your group keep HPCE cluster busy?

The focus of our research group at IIT Madras is to understand the physical and chemical processes that occur in the atmosphere upon release of a chemical species into it. The chemical processes include the oxidation by the oxidants such as OH radicals, Cl atoms, NOx species and ozone etc.; in addition to heterogeneous reactions and photochemical reactions that happen in the atmosphere. We use HPCE to calculate the structural and spectroscopic parameters using GAUSSIAN suite and advanced kinetic codes both for calculations and simulations. These parameters are the key inputs for our further computational investigations along with our experimentally measured parameters to estimate the Global Warming Potentials on different time horizons, atmospheric lifetimes, ozone formation and ozone depletion potentials. Every student in my group carries out the computations at HPCE to complement his/her experimental findings throughout the residence time of Ph. D.

How do you see HPCE landscape in the domain of your research area change over the years?

Ever since I started using the computer resources of P. G. Senapathy computer centre, the Institute has invested large amount of money in expanding the capabilities of the centre. This has enabled our group to perform computations of larger systems in reasonable amount of time. In the beginning of my career at IIT Madras, it used to take long times for solving the structures and spectroscopic models of rather small compounds with very limited number of atoms. Over the years, the situation was drastically improved and now we are able to carry out the calculations on much larger systems. This is essential in the point of view of 'computational cost' and 'the student's residence time'. Our capabilities were certainly raised in terms of understanding the larger problems in line with the improvement of capacity building. Keeping the latest hiccups in the performance of VIRGO, it is necessary and worth investing on a new server with much larger capabilities to cater the needs of increasing computational demand of the researchers on campus.

What would you suggest to new faculty members and new students in your research area?

The computer resources at this lovely Institute are fantastic for the people working in my area of research or closer to such an area or in general to the best of my knowledge and understanding. The centre is very good in technical support as and when such a requirement arises. My belief is that, if the approach and plan to execute the scientific problem is good, one can utilize the computer resources very efficiently. In my opinion, many problems can be well understood using theoretical and computational methods before an experiment is planned. Therefore, I suggest to use the computational resources available at the Institute even before one thinks of planning an experiment.

Updated on: October 3, 2019

HPCE Highlight showcases the work of IIT Madras faculty members and their groups in High Performance Computing. It is powered by HPCE, Computer Center, IIT Madras.