Pisa Composite Schemes Meet Master Equation Modeling for Accurate Pressure-Dependent Kinetics: HCI Elimination from 2-Chloropropene
, and the corresponding Arrhenius activation energy agrees with shock-tube measurements within 0.3%. Overall, the proposed framework offers a robust and systematically improvable strategy for predictive pressure-dependent kinetics, enabling quantitative support to detailed combustion modeling and shock-tube kinetic analyses at an affordable computational cost.
Authors
- Vincenzo Barone (ORCID: https://orcid.org/0000-0001-6420-4107)
- Federico Lazzari
- Luigi Crisci
Institutions
- Scuola Superiore Meridionale (IT)
- National Interuniversity Consortium of Materials Science and Technology (IT)
Publication Details
- Journal
- The Journal of Physical Chemistry A
- Published
- 2026-04-03
- DOI
- https://doi.org/10.1021/acs.jpca.6c00436
- Primary Topic
- Advanced Chemical Physics Studies
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Gaussian