op1c00493_si_001.pdf (265.3 kB)
Melting Effect on the Thermal Hazard of Anthraquinone Dyes Waste: Based on the Thermal Decomposition Characteristics and Quantum Mechanics
journal contributionposted on 2022-05-02, 18:10 authored by Wen-qian Wu, Ze-yuan Xia, Wang-hua Chen, Li-ping Chen, Hua-bo Li, Zi-chao Guo
Thermal decomposition of typical hazardous anthraquinone dye waste was tested through differential scanning calorimetry, and the interaction of the components was analyzed by the model-free method. The test results show that melting makes the solid-phase decomposition of 1,5-dinitroanthraquinone decrease as the activation energy is reduced by about 142.08 kJ/mol. The activation energy of the third step of decomposition of the mixture should be lowered. The spatial configuration of each substance was described based on quantum mechanics tools. The calculation results of the Laplace bond show that the middle ring bond is broken with detachment of the nitro group. The polynitro substance needs to remove the −CO group and form a stable phenylacetylene group that can react with anthraquinone. The reactivity rating number under extreme fire conditions was simulated by the kinetic equation. It shows that the mixture without anthraquinone has a higher heat production rate and overall heat effects under high temperatures. The melting effect of anthraquinone will make the decomposition of the mixture become more stable except under elevated temperatures and pressures.
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