Stochastic generator of chemical structure. 3. Reaction network generation.
A new method to generate chemical reaction network is proposed. The particularity of the method is that network generation and mechanism reduction are performed simultaneously using sampling techniques. Our method is tested for hydrocarbon thermal cracking. Results and theoretical arguments demonstrate that our method scales in polynomial time while other deterministic network generators scale in exponential time. This finding offers the possibility of investigating complex reacting systems such as those studied in petroleum refining and combustion.
Faulon
J L
JL
Computational Biology and Materials Technology Department, Sandia National Laboratories, Albuquerque, New Mexico 87185-1111, USA. jfaulon@cs.sandia.gov
Sault
A G
AG