A Theoretical Investigation Into The Process Of 3,4-dinitropyrazole Explosive Wastewater Treatment

A large number of nitropyrazole compounds and their by-products enter the environment in the links of explosive production,transportation,charging,storage and destruction,forming a series of explosive wastewater containing many organic pollutants.Explosive wastewater has great biological toxicity and strong chemical stability.It has caused serious threat to the ecological environment and life body,which has aroused great concern in various countries.The problem of energy consumption has been hindering the application and development of wastewater treatment by electric field method.The study of decomposition mechanism is helpful to reduce energy consumption.With the study of 3,4-dinitropyrazole wastewater,the molecular morphological changes of the pollutants during the treatment of 3,4-dinitropyrazole wastewater by the quantum chemical method were theoretically studied.The decomposition mechanism of the initial reaction was discussed.The relationship between electric field intensity and activation energy and reaction rate constant is obtained by applying different sizes of electric field strength.At first,in order to explore the existing morphology of 3,4-dinitropyrazole,by using M062X/6-311++G（2d,p）method the monomer,dimer and trimer structure about3,4-dinitropyrazole???H₂O、3,4-dinitropyrazole???Cl^-、3,4-dinitropyrazole???Na⁺、3,4-dinitropyrazole???H₂O???Cl^-and 3,4-dinitropyrazole???H₂O???Na⁺were optimized,analyzed and obtained stable structure.Secondly,in order to study the electrolysis mechanism of 3,4-dinitropyrazole???H₂O、3,4-dinitropyrazole???Cl^-、3,4-dinitropyrazole???Na⁺、3,4-dinitropyrazole???3,4-dinitropyrazole without electric field and with different electric fields,the transition state structure without electric field and different electric fields was optimized by using M062X/6-311++G（2d,p）method,and the structural changes of reactant,transition state and resultant were analyzed.Finally,the activation energy and the chemical reaction rate of 3,4-dinitropyrazole???H₂O、3,4-dinitropyrazole???Cl^-、3,4-dinitropyrazole???Na⁺、3,4-dinitropyrazole???3,4-dinitropyrazole without electric field and with different electric fields are calculated.The study found that in the electrolysis process,the C-H bond rupture of3,4-dinitropyrazole and H cleavage to nitro O in the mobile.With the increace of the electric field,the activation energy decreases and the chemical reaction rate increases.These conclusionsprovide a theoretical basis for the selection of electric field in the experiment of3,4-dinitropyrazole explosive wastewater.It has a certain effect on improving the efficiency of electrolysis and reducing energy consumption.