Understanding the <scp>N<sub>2</sub></scp>/<scp>H<sub>2</sub>O</scp>/<scp>CO<sub>2</sub></scp> reactions mechanism in extreme conditions using reactive molecular dynamic simulations
Abstract In order to gain an atomistic‐level understanding of the ternary mixtures of detonation gas molecular N 2 , H 2 O, and CO 2 under high temperatures and pressures, the reactive molecular dynamics simulation has been implemented with the help of the ReaxFF reaction force field. Results show that the ternary system will occur phase separation at low temperature under the same pressure by equations of state (EOS). The lower the external temperature under the same pressure or the higher the pressure under the same temperature is, the easier the carbon clusters exist.
Authors
- Anding Wang (ORCID: https://orcid.org/0000-0001-5246-1448)
- Yong Li (ORCID: https://orcid.org/0000-0002-9430-0914)
- Simin Zhu (ORCID: https://orcid.org/0009-0000-1962-3652)
- Yinghui Li
- Xinyu Cao (ORCID: https://orcid.org/0000-0002-6894-023X)
Institutions
- Shanghai Fire Research Institute (CN)
Publication Details
- Journal
- Journal of the Chinese Chemical Society
- Published
- 2025-04-29
- DOI
- https://doi.org/10.1002/jccs.70013
- Primary Topic
- Catalytic Processes in Materials Science
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- National Key Research and Development Program of China