Automatic mechanism generation for pyrolysis of di-tert-butyl sulfide
The automated Reaction Mechanism Generator (RMG), using rate parameters derived from ab initio CCSD(T) calculations, is used to build reaction networks for the thermal decomposition of di-tert-butyl sulfide. Simulation results were compared with data from pyrolysis experiments with and without the a...
| Main Authors: | , , , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
Royal Society of Chemistry, The
2017
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| Online Access: | http://hdl.handle.net/1721.1/110982 https://orcid.org/0000-0003-2414-1986 |