Article ; Online: Detailed mechanism study of volatile organic compound decomposition and oxidation removal based on a ReaxFF MD method.
RSC advances
2024 Volume 14, Issue 9, Page(s) 5863–5874
Abstract: Volatile organic compounds (VOCs) are typical air pollutants as well as gaseous wastes that contain energy. Utilization and disposition of VOCs is currently an important research hotspot in the field of atmospheric environment. In this paper, the thermal ...
Abstract | Volatile organic compounds (VOCs) are typical air pollutants as well as gaseous wastes that contain energy. Utilization and disposition of VOCs is currently an important research hotspot in the field of atmospheric environment. In this paper, the thermal cracking and oxidation reaction processes of typical VOCs components were modelled and analyzed by combining molecular dynamics and detailed reaction mechanisms, focusing on the effects of temperature, oxygen and other conditions on the conversion of VOCs. The results of molecular dynamics studies show that improving temperature and reaction time benefit the decomposition of VOCs. High temperatures under an inert atmosphere can sufficiently crack the VOCs themselves, but other by-products are generated, which in turn cause secondary pollution. The activation energies derived by ReaxFF-MD calculation are 328 kJ mol |
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Language | English |
Publishing date | 2024-02-14 |
Publishing country | England |
Document type | Journal Article |
ISSN | 2046-2069 |
ISSN (online) | 2046-2069 |
DOI | 10.1039/d3ra08122b |
Database | MEDical Literature Analysis and Retrieval System OnLINE |
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