Opening book details…
Can I read ReaxFF MD simulation of microwave catalytic pyrolysis of polypropylene over Fe catalyst for hydrogen on EtoBox?
ReaxFF MD simulation of microwave catalytic pyrolysis of polypropylene over Fe catalyst for hydrogen by Liansheng Yao; Fusen Zhang; Zhanlong Song; Xiqiang Zhao; Wenlong Wang; Yanpeng Mao; Jing Sun is a Engineering article available to read on EtoBox.
What is ReaxFF MD simulation of microwave catalytic pyrolysis of polypropylene over Fe catalyst for hydrogen about?
Microwave-assisted catalytic pyrolysis of waste plastics is promising for hydrogen generation. To study the mechanism of microwave in Fe catalyzed pyrolysis of plastics. Molecular dynamics (MD) simulation was carried out using the ReaxFF method to compare the bonded and non-bonded interatomic interactions at the same temperature under conventional heating and microwave heating at different powers. The results show that the microwave improves the adsorption capacity of Fe clusters, reduces the dissociation energy of CH bonds, and promotes the cleavage of CC bonds due to H radicals at low temperature. Therefore, microwave enhances the generation of H2, reduces the required reaction temperature, and suppresses the generation of small gaseous hydrocarbon molecules and tar. These results prove the reliability of ReaxFF MD and provide a theoretical basis for valorising waste plastics aided by microwave.
Who reads ReaxFF MD simulation of microwave catalytic pyrolysis of polypropylene over Fe catalyst for hydrogen?
It is typically read by researchers, students, and practitioners in Engineering.
- Author
- Liansheng Yao; Fusen Zhang; Zhanlong Song; Xiqiang Zhao; Wenlong Wang; Yanpeng Mao; Jing Sun
- Publisher
- Elsevier BV
- Published
- 2023
- Language
- EN
- Field
- Engineering (Physical Sciences)