MIT Libraries logoDSpace@MIT

MIT
View Item 
  • DSpace@MIT Home
  • MIT Open Access Articles
  • MIT Open Access Articles
  • View Item
  • DSpace@MIT Home
  • MIT Open Access Articles
  • MIT Open Access Articles
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

Scalability strategies for automated reaction mechanism generation

Author(s)
Jocher, Agnes; Vandewiele, Nick; Han, Kehang; Liu, Mengjie; Gao, Connie Wu; Gillis, Ryan J.; Green Jr, William H; ... Show more Show less
Thumbnail
Downloadmanuscript_scalable_algorithms_r2.docx (12.99Mb)
Additional downloads
manuscript_scalable_algorithms_r2.pdf (1.999Mb)
Open Access Policy

Open Access Policy

Creative Commons Attribution-Noncommercial-Share Alike

Terms of use
Creative Commons Attribution-NonCommercial-NoDerivs License http://creativecommons.org/licenses/by-nc-nd/4.0/
Metadata
Show full item record
Abstract
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.Keywords: Chemical kinetics; Mechanism generation; Scalability; Parallel computing
Date issued
2019-12
URI
https://hdl.handle.net/1721.1/124333
Department
Massachusetts Institute of Technology. Department of Chemical Engineering
Journal
Computers & Chemical Engineering
Publisher
Elsevier BV
Citation
Agnes, Jocher et al. "Scalability strategies for automated reaction mechanism generation." Computers & Chemical Engineering 131 (December 2019): 106578 © 2019 Elsevier Ltd
Version: Author's final manuscript
ISSN
0098-1354

Collections
  • MIT Open Access Articles

Browse

All of DSpaceCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsThis CollectionBy Issue DateAuthorsTitlesSubjects

My Account

Login

Statistics

OA StatisticsStatistics by CountryStatistics by Department
MIT Libraries
PrivacyPermissionsAccessibilityContact us
MIT
Content created by the MIT Libraries, CC BY-NC unless otherwise noted. Notify us about copyright concerns.