Abstract
ReaxFF molecular dynamics (MD) simulations are performed to study high-temperature pyrolysis of toluene under microwave heating. It is observed that the temperature of the reaction system under microwave heating has a rapidly rising stage, which is similar to the phenomenon of thermal runaway often appeared in reactions under microwave heating. Simulations indicate that the consumption rate of toluene and generating rates of H2 and CH4 obtained under microwave heating are always lower than those obtained under conventional heating at the early stage. Analyses of the pyrolysis of toluene show that ReaxFF MD simulations can provide an efficient way to study chemical reactions under microwave heating.
Original language | English |
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Journal | Molecular Physics |
Volume | 112 |
Issue number | 12 |
Pages (from-to) | 1724-1730 |
Number of pages | 7 |
ISSN | 0026-8976 |
DOIs | |
Publication status | Published - 25 Nov 2013 |
Externally published | Yes |