On-the-Fly Pruning for Rate-Based Reaction Mechanism Generation
Name
revised_manuscript.pdf
Size
2.42 MB
Format
Adobe PDF
Checksum (MD5)
1b270fb7ccae095a44bdf6c61a4cd6d0
Author(s)
Han, Kehang
Green Jr, William H
West, Richard H
Alternative Title
On-the-fly pruning for rate-based reaction mechanism generation
Date Issued
January 2017
Journal
Computers & Chemical Engineering
Publisher
Elsevier BV
Citation
Han, Kehang, William H. Green, and Richard H. West. "On-the-fly pruning for rate-based reaction mechanism generation." Computers & Chemical Engineering, 100 (May 2017): 1-8.
Version
Original manuscript
Abstract
The number of possible side reactions and byproduct species grows very rapidly with the size of a chemical mechanism. A memory-efficient algorithm for automated mechanism generation is presented for coping with this combinatorial complexity. The algorithm selects normalized flux as a metric to identify unimportant species during model generation and prunes them with their reactions, without any loss of accuracy. The new algorithm reduces memory requirements for building kinetic models with 200–300 species by about a factor of 4, or for fixed computer hardware makes it possible to create models including about twice as many species as was previously possible. The increased capability opens the possibility of discovering unexplored reaction networks and modeling more complicated reacting systems. Keyword: Memory reduction; Mechanism generation; Pruning
MIT Department
Massachusetts Institute of Technology. Department of Chemical Engineering
Terms of Use
Creative Commons Attribution-NonCommercial-NoDerivs License
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1016/j.compchemeng.2017.01.003
