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Combustion reaction mechanisms of methyl ethyl ketone peroxide (MEKPO) via the integration of ReaxFF-MD and DFT

Journal of Environmental Chemical Engineering, ISSN: 2213-3437, Vol: 13, Issue: 1, Page: 115316
2025
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Article Description

The study of the pyrolysis/combustion kinetics and kinetic modelling of methyl ethyl ketone peroxide (MEKPO) is of great significance for its potential engineering applications. The pyrolysis and combustion mechanisms of MEKPO are studied in this work by ReaxFF MD simulation, DFT calculations and modelling simulations. The potential energy surface (PES) of the primary pathways in MEKPO pyrolysis and combustion are established at M06–2X/6–31 +G* *// CCSD(T)/cc-PVTZ level, and the rate constants are obtained via TST/VTST. The identified pathways and rate constants are integrated to a novel kinetic model. The results of ReaxFF MD simulation and modelling simulation both indicate that MEKPO will rapidly pyrolyze into butanone primarily in the way of MEKPO→·C 4 H 9 O 3 →butanone. The most crucial intermediate species in the process of MEKPO combustion are C 2 H 4, H 2 O 2, CH 2 O, CH 2 CO and H 2. Although a large amount of ·HO 2 is generated during the pyrolysis of MEKPO, the key radicals for MEKPO combustion are ·H, ·O and ·OH, which can be attributed to the energy barriers for ·H, ·O and ·OH attacking H atoms are relatively low. For instance, the average energy barriers for ·HO 2, ·H, ·O, ·OH attacking H atoms of butanone are 26.5, 14.7, 11.5 and 8.4 kcal/mol, respectively. However, the ·HO 2 generated during pyrolysis has the effect of promoting the H 2 -O 2 sub-mechanism, while also facilitating the combustion of MEKPO. The study can facilitate a deeper understanding of the chemical processes occurring in the formation of air pollutants (CO/ CO 2 /C 2 H 2 /CH 2 O) in MEKPO combustion, and the threats to the environment and human health.

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