Computer simulations of chemical reactions in confined environments and mesoscopic clusters
EMSL Project ID
3610
Abstract
Mechanisms of chemical reactions in confined environments and mesoscopic clusters are proposed to be studied by computer simulations. Two examples of reactions will be examined: reactions of nitric acid on sodium chloride crystallites and reactions in carbon nanotubes. The former reaction is important for processes that occur in the atmosphere while the latter is important for new applications in technology. In the study, fundamental questions are addressed about the choice of a proper reaction coordinate in this environment and the different way that the reacting system couples with the particular environment of the interior or exterior of a carbon nanotube. Computations are performed using theories of activated processes for reactions in the condensed phase, Car-Parinello and quantum chemistry calculations.Simulations with simple interactions or for small systems are performed in the computer facilities available
to the research group at the Univ. of Western Ontario, however when hundreds of atoms are used in the
simulations, supercomputer facilities are required. At this stage of the simulations we request to use the EMSL supercomputer facilites.
Project Details
Project type
Exploratory Research
Start Date
2003-06-26
End Date
2005-08-02
Status
Closed
Released Data Link
Team
Principal Investigator