Thermal decomposition of n-hexane in organic Rankine cycle: a study combined ReaxFF reactive molecular dynamic and density functional theory
The thermal decomposition mechanism of n-hexane is investigated by using density functional theory and ReaxFF force field. The initial decomposition reactions, the effect of temperature on thermal decomposition and first-order kinetics are analyzed. The results show that the C-C bonds in n-hexane mo...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Frontiers Media S.A.
2023-09-01
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| Series: | Frontiers in Energy Research |
| Subjects: | |
| Online Access: | https://www.frontiersin.org/articles/10.3389/fenrg.2023.1276626/full |