Abstract:
In the six decades since its birth, molecular simulation has advanced to such an extent as to offer itself as a microscope into the molecular world to complement and supplement laboratory experiments. Its scope along the length, time, and energy dimensions has been considerably improved through technical innovations including coarse-graining, enhanced sampling, quantum chemical, and deep learning treatment of intermolecular interactions. This talk will journey through these developments. Case studies on gas and water adsorption by porous frameworks, the development of interatomic potentials for ethylene glycol, and its manifest impact on the properties of its aqueous solutions in bulk and at interfaces will be presented. The talk will conclude with recent results from my group on machine learning potentials for aqueous salt solutions to probe their anomalous diffusion.
Speaker Bio:
Prof Balasubramanian Sundaram is currently a Professor at JNCASR, Bengaluru. He is with JNCASR since 1998. He did his B.Sc. (applied sciences) from Anna University and M.Sc. (Physics) from the University of Poona (Pune). He completed his Ph.D. from IISc Bangalore in 1994. Subsequently, he went for postdoctoral research in the Department of Chemistry (Upenn). Prof. Bala has 164 publications. His research interests lie in computer simulation of materials, gas adsorption in porous solids, supramolecular polymers, weak interactions, self-assembly, electrolytes, room temperature ionic liquids, structure, dynamics and function of enzymes. Prof. Bala has been awarded the prestigious Swarnajayanthi fellowship and the Shanti Swarup Bhatnagar prize among many others. He has been a Fellow of the Indian Academy of Sciences since 2012.