A ReaxFF molecular dynamics and RRKM ab initio based study on degradation of indene
The degradation of indene is investigated using molecular dynamics (MD) with the ReaxFF force field and RRKM theory. Microcanonical rate constants are obtained over a broad energy range (8–25 eV). There is agreement between the results of the molecular dynamics and RRKM calculations at the lower ene...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Frontiers Media S.A.
2023-03-01
|
| Series: | Frontiers in Astronomy and Space Sciences |
| Subjects: | |
| Online Access: | https://www.frontiersin.org/articles/10.3389/fspas.2023.1134729/full |