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The merit of pressure dependent kinetic modelling in steam cracking

(2022) FARADAY DISCUSSIONS. 238. p.491-511
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Abstract
Modelling case study on the role of pressure dependence in single event kinetic modelling for steam cracking of both ethane and propane. Results are validated with in-house generated experimental data.
Renewable cracking feedstocks from plastic waste and the need for novel reactor designs related to electrification of steam crackers drives the development of accurate and fundamental kinetic models for this process, despite its large scale implementation for more than half a century. Pressure dependent kinetics have mostly been omitted in fundamental steam cracking models, while they are crucial in combustion models. Therefore, we have assessed the importance of pressure dependent kinetics for steam cracking via in-depth modelling and experimental studies. In particular we have studied the influence of considering fall-off on the product yields for ethane and propane steam cracking. A high-pressure limit fundamental kinetic model is generated, based on quantum chemical data and group additive values, and supplemented with literature values for pressure dependent kinetic parameters for beta-scission reactions and homolytic bond scissions of C-2 and C-3 species. Model simulations with high-pressure limit rate coefficients and pressure dependent kinetics are compared to new experimental measurements. Steam cracking experiments for pure ethane and propane feeds are performed on a tubular bench-scale reactor at 0.17 MPa and temperatures ranging from 1058 to 1178 K. All important product species are identified using a comprehensive GC x GC-FID/q-MS. For homolytic bond scissions, the inclusion of pressure dependent kinetics has a significant effect on the conversion profile for ethane steam cracking. On the other hand, pressure dependence of C-2 beta-scissions significantly influences conversion and product species profiles for both ethane and propane steam cracking. The C-3 beta-scissions pressure dependence has a negligible effect in ethane steam cracking, while for propane steam cracking the effect is non-negligible on the product species profiles.
Keywords
Physical and Theoretical Chemistry

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Citation

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MLA
Aerssens, Jeroen, et al. “The Merit of Pressure Dependent Kinetic Modelling in Steam Cracking.” FARADAY DISCUSSIONS, vol. 238, 2022, pp. 491–511, doi:10.1039/d2fd00032f.
APA
Aerssens, J., Vermeire, F., Ukkandath Aravindakshan, S., Van de Vijver, R., & Van Geem, K. (2022). The merit of pressure dependent kinetic modelling in steam cracking. FARADAY DISCUSSIONS, 238, 491–511. https://doi.org/10.1039/d2fd00032f
Chicago author-date
Aerssens, Jeroen, Florence Vermeire, Syam Ukkandath Aravindakshan, Ruben Van de Vijver, and Kevin Van Geem. 2022. “The Merit of Pressure Dependent Kinetic Modelling in Steam Cracking.” FARADAY DISCUSSIONS 238: 491–511. https://doi.org/10.1039/d2fd00032f.
Chicago author-date (all authors)
Aerssens, Jeroen, Florence Vermeire, Syam Ukkandath Aravindakshan, Ruben Van de Vijver, and Kevin Van Geem. 2022. “The Merit of Pressure Dependent Kinetic Modelling in Steam Cracking.” FARADAY DISCUSSIONS 238: 491–511. doi:10.1039/d2fd00032f.
Vancouver
1.
Aerssens J, Vermeire F, Ukkandath Aravindakshan S, Van de Vijver R, Van Geem K. The merit of pressure dependent kinetic modelling in steam cracking. FARADAY DISCUSSIONS. 2022;238:491–511.
IEEE
[1]
J. Aerssens, F. Vermeire, S. Ukkandath Aravindakshan, R. Van de Vijver, and K. Van Geem, “The merit of pressure dependent kinetic modelling in steam cracking,” FARADAY DISCUSSIONS, vol. 238, pp. 491–511, 2022.
@article{8770096,
  abstract     = {{Modelling case study on the role of pressure dependence in single event kinetic modelling for steam cracking of both ethane and propane. Results are validated with in-house generated experimental data.}},
  author       = {{Aerssens, Jeroen and Vermeire, Florence and Ukkandath Aravindakshan, Syam and Van de Vijver, Ruben and Van Geem, Kevin}},
  issn         = {{1359-6640}},
  journal      = {{FARADAY DISCUSSIONS}},
  keywords     = {{Physical and Theoretical Chemistry}},
  language     = {{eng}},
  pages        = {{491--511}},
  title        = {{The merit of pressure dependent kinetic modelling in steam cracking}},
  url          = {{http://doi.org/10.1039/d2fd00032f}},
  volume       = {{238}},
  year         = {{2022}},
}

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