The READY program: Building a global potential energy surface and reactive dynamic simulations for the hydrogen combustion.
READY (REActive DYnamics) is a program for studying reactive dynamic systems using a global potential energy surface (PES) built from previously existing PESs corresponding to each of the most important elementary reactions present in the system. We present an application to the combustion dynamics of a mixture of hydrogen and oxygen using accurate PESs for all the systems involving up to four oxygen and hydrogen atoms. Results at the temperature of 4000 K and pressure of 2 atm are presented and compared with model based on rate constants. Drawbacks and advantages of this approach are discussed and future directions of research are pointed out.
Centro de Investigação em Química do Algarve Universidade do Algarve, Portugal.
César
C
Mogo
João
J
Brandão
global potential energy surface; hydrogen combustion; reaction dynamics