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A shock tube and theoretical study on the pyrolysis of 1,4-dioxane.
| Content Provider | Semantic Scholar |
|---|---|
| Author | Yang, Xueliang Jasper, Ahren W. Giri, Binod Raj Kiefer, John H. Tranter, Robert S. |
| Copyright Year | 2011 |
| Abstract | The dissociation of 1, 2 and 4% 1,4-dioxane dilute in krypton was studied in a shock tube using laser schlieren densitometry, LS, for 1550-2100 K with 56 ± 4 and 123 ± 3 Torr. Products were identified by time-of-flight mass spectrometry, TOF-MS. 1,4-dioxane was found to initially dissociate via C-O bond fission followed by nearly equal contributions from pathways involving 2,6 H-atom transfers to either the O or C atom at the scission site. The 'linear' species thus formed (ethylene glycol vinyl ether and 2-ethoxyacetaldehyde) then dissociate by central fission at rates too fast to resolve. The radicals produced in this fission break down further to generate H, CH(3) and OH, driving a chain decomposition and subsequent exothermic recombination. High-level ab initio calculations were used to develop a potential energy surface for the dissociation. These results were incorporated into an 83 reaction mechanism used to simulate the LS profiles with excellent agreement. Simulations of the TOF-MS experiments were also performed with good agreement for consumption of 1,4-dioxane. Rate coefficients for the overall initial dissociation yielded k(123Torr) = (1.58 ± 0.50) × 10(59) × T(-13.63) × exp(-43970/T) s(-1) and k(58Torr) = (3.16 ± 1.10) × 10(79) × T(-19.13) × exp(-51326/T) s(-1) for 1600 < T < 2100 K. |
| Starting Page | 32 |
| Ending Page | 34 |
| Page Count | 3 |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | http://www.rsc.org/suppdata/cp/c0/c0cp01541e/c0cp01541e.pdf |
| PubMed reference number | 21183995v1 |
| Alternate Webpage(s) | https://doi.org/10.1039/c0cp01541e |
| DOI | 10.1039/c0cp01541e |
| Journal | Physical chemistry chemical physics : PCCP |
| Volume Number | 13 |
| Issue Number | 9 |
| Language | English |
| Access Restriction | Open |
| Subject Keyword | Densitometry Dioxane Hydroxyl Radical Krypton Polyethylene Glycol 400 4 MG/ML / Propylene glycol 3 MG/ML Ophthalmic Solution Shock Spectrometry ethylene glycol vinyl ether |
| Content Type | Text |
| Resource Type | Article |
