The Theoretical Study On Decomposition Of 3,4-Bisnitrofurazan Explosive Wastewater By Electric Field Method

With the extensive application and development of energetic materials,explosive wastewater is produced in large qunitities.The wastewater treatment methods of TNT,CL-20and HMX are developed successively.However,few treatment method on DNTF was rarely reported.The technology of electrolysis to remove toxic and harmful substances in wastewater has been developing,and there is a precedent for the study of electric field treatment wastewater.On the basis of large numbers of literature,the composites added the electric field after optimizion.Free radicals ionized is so dependent strongly that it is hard to combine with others.Therefore,it was proposed to induce the decomposition of the reactants to generate free radicals and reduce the chance of free radical recombination in electric field at the micro level,thus eliminating pollutants in wastewater.So we analyzed the microscopic molecular structure,intermolecular interactions and collision response employing microscopic theory of quantum chemistry aiming to reveal the nature of the chemical related issues.The paper studys the cooperativity effects and intermolecular interactions on the3,4-Bisnitrofurazan,3,4-Bisnitrofurazan???Na⁺,3,4-Bisnitrofurazan???Cl^-and3,4-Bisnitrofurazan???H₂O employing Quantum Chemical.The cooperativity effects on the O–H???N and O–H???O H bonding interactions and Cl^-???N,Cl^-???O and Cl^-???C Halogenbonding interactions in dimer Cl^-???H₂O,Cl^-???3,4-Bisnitrofurazan and 3,4-Bisnitrofurazan???H₂O,trimer Cl^-???3,4-Bisnitrofurazan???H₂O were investigated employing the DFT-M062X and MP2 methods.AIM（atoms in molecules）analysis and RDG analysis confirm the existence of cooperativity.The relationships between theintermoleculardistance△R（Rternary-Rbinary）correlatesand△ρ（▽2ρBCPternary-▽2ρBCPbinary）were established.In the end,the electron situation of O,C and N shifting to Cl26 in DNTF molecules was demonstrated employing the natural bond orbital analysis method,then analyzed the weak interaction between the complexes.Then the cooperativity effects on the O–H???N and O–H???O H bonding interactions and Na⁺???N,Na⁺???O and Na⁺???C Halogen bonding interactions in dimer Cl^-???H₂O,Cl^-???3,4-Bisnitrofurazanand3,4-Bisnitrofurazan???H₂O,trimer Na⁺???3,4-Bisnitrofurazan???H₂O were investigated employing the DFT-M062X and MP2methods.AIM（atoms in molecules）analysis and RDG analysis confirmed the existence of cooperativity.The electron situation of O,C and N shifting to Cl26 in DNTF molecules was demonstrated employing the natural bond orbital analysis method,then analyzed the weak interaction between the complexes.Finally,by using M062X6-311++G（2d,p）the reaction mechanism of 3,4-Bisnitrofurazan,3,4-Bisnitrofurazan???Na⁺,3,4-Bisnitrofurazan???Cl^-and 3,4-Bisnitrofurazan???H₂O were studied,then the authenticity of the transition state was verified by the response coordinate（IRC）.Different size and direction electric fileds was added in trigger bond N-O.Furthermore,the influence of different electric field on the activation energy and reaction rate constant of the first step of the reaction is investigated,then the optimal electric field value is clear.It is found that different activation energy required for several kinds of complex faults varies with the size of the electric field,and the optimum electric field value results smallest activation energy and largest reaction rate constant.Therefore,the optimal electric field value of the first step of the reaction can be determined,and the reaction rate will be accelerated and the reaction rate of wastewater will be increased rapidly.It provides theoretical guidance for the practical application of electric field method in the treatment of explosive wastewater.