Journal
COMPUTERS & CHEMICAL ENGINEERING
Volume 131, Issue -, Pages -Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.compchemeng.2019.106578
Keywords
Chemical kinetics; Mechanism generation; Scalability; Parallel computing
Funding
- Belgian American Educational Foundation (BAEF)
- DFG [JO 1526/1-1]
- UC Chicago Argonne LLC [7F-30180]
- Exascale Computing Project (ECP) [17-SC-20-SC]
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Detailed modeling of complex chemical processes, like pollutant formation during combustion events, remains challenging and often intractable due to tedious and error-prone manual mechanism generation strategies. Automated mechanism generation methods seek to solve these problems but are held back by prohibitive computational costs associated with generating larger reaction mechanisms. Consequently, automated mechanism generation software such as the Reaction Mechanism Generator (RMG) must find novel ways to explore reaction spaces and thus understand the complex systems that have resisted other analysis techniques. In this contribution, we propose three scalability strategies - code optimization, algorithm heuristics, and parallel computing - that are shown to considerably improve RMG's performance as measured by mechanism generation time for three representative simulations (oxidation, pyrolysis, and combustion). The improvements create new opportunities for the detailed modeling of diverse real-world processes. (C) 2019 Elsevier Ltd. All rights reserved.
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