Methodology for the molecular dynamic studies of combustion on ab initio potential energy surfaces


Michael R. Salazar,, Department of Chemistry, Union University, 1050 Union University Dr, Jackson, TN 38305
A recently published (M.R. Salazar, Journal of Physical Chemistry A, 11/10/2005 ASAP article) method for performing molecular dynamic (MD) studies of the complex chemistry associated with gas-phase combustion processes on quality ab initio potential energy surfaces will be discussed. The method uses a time-dependent group method of assembling the total potential in combination with fast-access database technology and computational facile local, optimized methods of interpolation. The level of ab initio electronic structure theory may vary according to the various chemical species that are formed during the simulations. The effect of assembling the total potential as time-dependent groups and allowing the level of ab initio theory to vary over the groups will be discussed. When initially applied to a non-reactive liquid N2 system, the method shows great promise for being able to perform MD studies of much more complex reactive processes. These results will be discussed.

Advances in Fuel Science and Technology
9:00 AM-11:45 AM, Wednesday, 29 March 2006 Georgia World Congress Center -- C203, Oral

Division of Fuel Chemistry

The 231st ACS National Meeting, Atlanta, GA, March 26-30, 2006