Stochastic generator of chemical structure. 3. Reaction network generation.

J L Faulon, A G Sault, Robert D Carr

    Research output: Contribution to journalArticlepeer-review

    Abstract

    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.
    Original languageEnglish
    JournalJournal of Chemical Information and Computer Sciences
    Volume41
    Issue number4
    Publication statusPublished - 2001

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