Hydrogen storage on CNT and Mechanism of Action of an Antimalarial Compound
Abstract: The talk is divided into three parts. In the first part, I will
discuss, the hydrogen adsorption capacity of Na-coated carbon nanotubes
(Na-SWCNTs) using first-principles electronic structure calculations at
absolute temperature and pressure. A single Na atom is always found to
occupy the hollow site of a hexagonal carbon ring of CNT. I would also
discuss the effect of clustering of Na atoms to find out the maximum
weight percentage adsorption of H2 molecules. We found that Na-coated
SWCNTs can adsorb 9.2–11.28 wt% hydrogen.
In the second part, I will discuss the role of iron and the mechanism of action of an anti-malarial compound "artemisinin" by density functional calculations and molecular dynamics simulations. Artemisinin is a known anti-malarial compound for last 40 years. However, its mechanism of action is still not well understood.
Finally, I would give a brief introduction to the high performance computing facility at IUAC, New Delhi and the various tool that we have developed to monitor its activities.