DFT Theoretical Investigation Into The Process Of Explosive Wastewater Treatment

With the increase of nitroguanidine explosive demands and industrial production expansion,it has caused serious nitroguanidine explosive wastewater,and aroused widespread attention recently.The existing form of materials in explosive wastewater as well as the interaction between them are vital for explosive wastewater treatment,meanwhile quantum chemistry methods has the advantage in the research of material's existing form,the cooperativity between material molecules,and dynamic process.Because there were no wastewater treatment agent that could effectively remove nitroguanidine explosive wastewater,this dissertation proceeded the density functional theory study of nitroguanidine explosive's existing form and dynamic process under the action of C2F4/CF4,explored the PTFE wastewater treatment mechanism.Meanwhile,considering the safety problem of explosive wastewater treatment,in this paper,the sensitivity was forecast.At first,in order to explore the nitroguanidine explosive sensitivity calculation method,we regarded synthesized and the sensitivity of eight compounds as the research object.Based on the sensitivity and theoretical methods of these compounds,and explored an effective,simple theory method that could estimate the sensitivity of explosive.We studied a theoretical prediction of the relationships between the sensitivity and electrostatic potential in nitrocyclobutane explosive and its derivatives.Three models that related the features of molecular surface electrostatic potentials(ESPs)above the bond midpoints and rings,statistical parameters of ESPs to the experimental impact sensitivities h50 of nitrocyclobutane explosive and its derivatives as well as nitropiperidine were theoretically predicted at the DFT-B3LYP/6-311++G** level.Secondly,by using B3LYP/6-311++G(2df,2p)method the monomer,dimer and trimer structure about ?-NQ???C2F4/CF4???H2O and ?-NQ???C2F4/CF4???H2O were optimized,andobtained stable structure.The structure of the complex was analyzed,the change of hydrogen bond,the interaction energy,and the occurrence of cooperativity effect or negative cooperativity effect were studied.In order to verify the above changes and effects,we analyzed the AIM,by analyzing the change of bond length and electron density,conclusions about the cooperativity effect were further proved.Finally,by using MP2/6-311++g(d,p)method the ?-NQ monomer,?-NQ???C2F4 and?-NQ???H2O dimmer were studied for dynamics.On the analysis of the structure changes of reactants,transition state and products,the enthalpy change was calculated.Using Multiwfn software,the ?-NQ???C2F4/CF4???H2O trimer was analized and the relationship between the electrostatic potential and the interaction energy was found out.Selecting the sensitivity formula which had a preferable linear relationship to forecast the sensitivity of?-NQ???C2F4/CF4???H2O trimer compound.The study found that the nitroguanidine molecules,C2F4/CF4 molecules and water molecules could form strong intermolecular interactions and cooperativity.When PTFE was put into nitroguanidine wastewater,it had the potential to extract and enrich nitroguanidine,So as to achieve the aim of nitroguanidine wastewater treatment.At the same time,through the calculation of sensitivity,the security of explosive wastewater treatment was studied,all of these provided a theoretical basis and technical support for explosive wastewater experiments.