In recent years, supercritical water (SCW) has drawn people’s attention due to the unique properties, and has been applied in the field of wastewater treatment. The development of the SCW technology has been restricted because of the high requirement for reactor and incomplete reaction mechanism study. However, as simple, convenient and effective methods, the molecular dynamics (MD) simulations based on ReaxFF reactive force field can be used to study the reaction mechanisms of non-biodegradable wastewater treatment using SCW method. In previous studies, our group has investigated the reaction mechanisms of coal pyrolysis and hydrogen production in SCW and dyeing wastewater and explosive wastewater treatment in SCW. Based on previous studies, the present work has also introduced ReaxFF reactive force field to take some simulations about the SCW reactions on coking wastewater treatment using the model of benzo[a]pyrene (BaP) which is a typical poisonous and harmful polycyclic hydrocarbon. In this presentation, some of our recent work on reaction mechanism of coking wastewater treatment will be discussed, which will include: 1. Degradation mechanisms of BaP during supercritical water gasification (SCWG) and supercritical water oxidation (SCWO) processes. 2. Effects of temperature and oxygen concentrations on the reaction paths and product distributions of SCWO system. 3. Effects of molecular interactions between BaP molecules and other organic molecules on the degradation process. This research will not only lay a theoretical foundation for determining the reaction conditions reasonably and designing SCW wastewater treatment reactor, but also provide theoretical guidance for the research and industrialization process related to the SCW reactive systems.

Coking wastewater treatment via supercritical water: ReaxFF-reactive molecular dynamics simulation

251st National Meeting (2016)

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