Research Of Chemical Reaction Mechanism Of Fuel Methanol And Nitrogen Oxides In ADN/CH₃OH Based On Theory Of Quantum Chemistry

ADN is a new type of high-energy non-toxic propellant.In recent years,abroad has launched a class of ADN-based water,fuel and oxidant salt composed of ion salt solution unit propellant,ADN is seen as a new non-toxic unit propellant,which ADN and methanol according to a certain proportion of mixing can get better performance,ADN successfully applied to PRISMA satellite.ADN combustion decomposition mechanism research is more mature,but due to the complexity of ADN/CH30H propellant combustion process,the achievement of it is little.Therefore,the study of the reaction mechanism of ADN/CH30H is of great significance to explore its combustion process.Based on the research results of ADN catalytic decomposition and oxidation-combustion mechanism of methanol,this paper combines the emerging quantitative calculation method in current mechanism research field.The homogeneous reaction process was simulated for methanol and nitrogen oxides,ADN at different initial reaction temperatures,respectively.Then analyze the main reactions of methanol and nitrogen dioxide combustion using the quantum chemical calculation software Gaussian.Then the reaction mechanism of CH₃OH-+CH₂OH,CH₂OH?CH₂O,CH₂O?HCO,HCO?CO and CO?CO₂ under the action of nitrogen dioxide was determined.The possible transition state of the reaction was obtained,and the reaction energy barrier was calculated and the potential energy of the reaction was drawn.The important bond length curve of the relevant reaction was drawn.KisThelP software was used to calculate the reaction rate constant and the kinetic parameters such as activation energy and pre-exponential factors.The aerodynamic structure of ADN was analyzed by Gaussian to get temperature coefficient.The kinetic simulation about decomposition and combustion pathway of ADN was carried out by using CHEMKIN software.The thirteen reactions calculated by Gaussian,methanol combustion and ADN combustion together forms more perfect chemical reaction mechanism.Based on this detailed mechanism,the kinetic dynamics simulation was carried out.The detailed mechanism was simplified to 33 components and 44 steps mechanism by temperature sensitivity analysis and ROP analysis.