Stochastic Generator of Chemical Structure. 3. Reaction Network Generation
Journal Article
·
· Journal of Chemical Information and Compter Sciences
OSTI ID:759952
- Sandia National Laboratories
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 generator scale in exponential time. This finding offers the possibility to investigate complex reacting systems such as those studied in petroleum refining and combustion.
- Research Organization:
- Sandia National Labs., Albuquerque, NM (US); Sandia National Labs., Livermore, CA (US)
- Sponsoring Organization:
- US Department of Energy (US)
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 759952
- Report Number(s):
- SAND2000-1704J
- Journal Information:
- Journal of Chemical Information and Compter Sciences, Journal Name: Journal of Chemical Information and Compter Sciences
- Country of Publication:
- United States
- Language:
- English
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