TUE-CMS

Thematic Unit of Excellence on Computational Materials Science
S. N. Bose National Centre for basic Sciences

Hydrogen storage on CNT and Mechanism of Action of an Antimalarial Compound


Speaker
: Dr. Sajeev Chacko
  

Date
: Thursday, October 4, 2012
Time
: 12:00 noon
Venue
: Boson (LH-2)
Title
: 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.


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