Year of joining: 2012
Contact: praveenkumar [at] chemeng.iisc.ernet.in

Our research interest is in understanding of nucleation phenomenon using model systems. Hard sphere system is one such simple model system used to understand the behavior of colloidal systems using Monte Carlo simulations. Though for many years nucleation of binary mixtures studied extensively the underlying mechanism involved in many systems is not well understood. The size ratio of the hard sphere mixtures strongly affects the phase diagram and nucleation mechanism. Presently we are studying the nucleation of binary hard sphere mixtures of AB2 type solid compounds.

Year of joining: 2014
Contact: rvkr [at] chemeng.iisc.ernet.in

I am interested in understanding polymorphism of molecular crystals. Polymorphism is an existence of different crystal structures for the same compound. Since nucleation is critical step in the crystallization process, understanding nucleation at microscopic scale is very important. Controlled production of polymorph by studying the effect of operating conditions like pressure, temperature and supersaturation on nucleation is the emphasis of this work. The free-energy of formation of critical nucleus inside the fluid phase will give us quantification for polymorph formed. We developed a scheme to compute bulk solid phase free-energy for flexible molecules. As a case study, we have chosen orcinol, which is an organic phenolic compound. The polymorphism exhibited by orcinol forms a simple but representative system for analyzing crystal polymorphism.

Year of joining: 2014
Contact: shivanand [at] chemeng.iisc.ernet.in

I work on gas hydrates. I try to understand the thermodynamic behavior of gas hydrates using molecular simulations, thereby rectify the shortcomings of the thermodynamic theories of gas hydrates.

Year of joining: 2015
Contact: kalyani [at] chemeng.iisc.ernet.in

I am interested in the study of polymorph selection during crystal nucleation. The study is carried out by the traditional Monte-Carlo simulations.

Year of joining: 2014
Contact: kaushal [at] chemeng.iisc.ernet.in

My research work focuses on understanding the molecular mechanism of charge storage in nanoporous carbon electrodes of supercapacitors. I use Monte Carlo molecule simulation technique and my work broadly classified as follows:

• Contrast the efficacy of different electrolytes.
• Study the performance dependence on the topology of electrodes.
• Find out the best possible set of operating conditions.

Year of joining: 2015
Contact: aswinvinoo [at] chemeng.iisc.ernet.in

I study the reduction in the crystal growth rate is observed for ice-water systems in presence of Anti Freeze Proteins (AFPs). I study this system (Ice-water-AFP) using Molecular Dynamics (MD) simulations. The research is aimed at bringing down the length of commercial AFPs.

Year of joining: 2015
Contact: saikumar [at] chemeng.iisc.ernet.in

I work on molecular modeling of metal dispersed zeolite or heteropolyacid-zeolite composite catalyst for light naptha (C5-C6) isomerisation at low temperatures with high tolerance for impurities.