Pyrolysis reaction mechanisms and chlorine migration of tetrachlorobiphenyl a through the integration of ReaxFF-MD and DFT

Journal of environmental chemical engineering, Год журнала: 2024, Номер 12(3), С. 112778 - 112778

Опубликована: Апрель 11, 2024

Язык: Английский

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Study on the Formation Mechanism of NO _x Precursors During Density Functional Theory Pyrolysis of Leucine and Proline

Combustion Science and Technology, Год журнала: 2024, Номер unknown, С. 1 - 24

Опубликована: Авг. 28, 2024

Incineration is an efficient method of resource utilization for kitchen waste. As important stage incineration, pyrolysis not only degrades waste but also generates pollutants such as nitrogen oxides. It necessary to conduct in-depth research on the conversion mechanism during its process. Most in concentrated protein/amino acids. This article based density functional theory calculation method, selecting typical compounds leucine and proline objects, studying their formation path NOx precursors. A possible cleavage C-C/C-N bonds caused by hydrogen transfer form NH3 HCN has been proposed. Finally, it theoretically proven that process tends generate rather than HCN. And was clarified low energy barriers high reaction rates are reasons difference production these two Meanwhile, differences generation characteristics precursors at different temperatures were explained. elucidated preferentially undergo decarboxylation complete deoxygenation process, reason CO amino acids In addition, this study found occurred under same conditions, yield precursor produced higher proline.

Язык: Английский

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Production of 2,3-Butanediol From Ulva Pertusa Hydrolysate Using Hydrothermal Pretreatment Followed by Enzymatic Hydrolysis

Journal of environmental chemical engineering, Год журнала: 2024, Номер unknown, С. 114225 - 114225

Опубликована: Сен. 1, 2024

Язык: Английский

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