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[CM ICTP - Trieste]

Joint ICTP/Democritos

INFORMAL SEMINAR on Chemical Physics




Tuesday, 25 September   -    11:00 a.m.



Seminar Room - Main Building  (first floor)



C.R. MIRANDA   (Kyoto University)


"Challenging the energy problem by molecular simulations"


Abstract

The necessity to satisfy environmentally friendly the demand of energy 
in the World has lead to increasing interest in the use of renewable 
and clean sources of energy.  At the same time, new sources and 
methodologies are needed to explore alternative fossil fuels (methane 
hydrates and heavy oil). By using a combination of Ab initio 
calculations and classical molecular dynamics, we have challenged the 
energy problem in several directions.  Firstly, we have investigated 
the thermodynamics and kinetics of ammonia-borane (BH3NH3)*, a 
promising hydrogen storage material.  In the same line, a study of 
nanoparticles of Pt* has been performed by first principles 
calculations to understand the size and finite surface structure of 
chemisorption of O and OH groups for Fuel Cell applications.   
Alternatively, we calculate the mobility and insertion potential of Li 
in inorganic nanotubes as a possible electrode material in batteries*.  
Finally, the thermodynamic and elastic properties of methane hydrates 
have been investigated under the realistic thermodynamic conditions of 
hydrate reservoirs.  All together, these examples show the importance 
and versatility of molecular simulations to challenge the energy 
problem.

*These studies have been done in collaboration with the group of Prof.  
Gerbrand Ceder at Massachusetts Institute of Technology (MIT)