Molecular Simulation And Experiment Of Guanidine Nitrate Gas Generantor

Guanidinium Nitrate?GN?has become a preferred flammable agents in many gas generating agents,due to its advantages of economy,large gas production and low combustion temperature,which has attracted a large number of scholars'attention and research.But the gas generating agents formulation development process is complicated,always spend a long time,and its burning rate is slower.This article takes this as a background to study the problem of the existence of GN,Hoped that the method will be applied to the formulation of gas production to shorten the research and development time and solve the problem of slower burning rate.Molecular Dynamics?MD?and experimental methods is used to study the above problems in this paper.Firstly,the molecular dynamics simulation method was used to investigate the thermodynamic properties,cohesive energy density,and binding energy of the GN gas generating agent formulations at different temperatures in the range of 298 K-498 K using Material Studio software.Then,the Closed vessel test was used to study the combustion process of Guanidine nitrate-based gas generators with adding copper oxide and copper phthalocyanine.The results show that:?1?COMPASS force field is regarded as the basic force field in the subsequent GN molecular dynamics simulation.And the GN crystals is the same crystals.As the temperature increases,coefficient of elasticity,modulus and engineering cohesive energy density decreased,indicating that the sensitivity decreased.?2?The K/G value and the Cauchy Pressure(C₁₂-C₄₄)of the gas-producing agent system were smaller than those of the GN crystal,indicating that the addition of the binder makes the gas-generating agent s ystem more insensitive than the GN.As the temperature increases,the engineering modulus and binding energy of the gas generating drug system decrease,indicating that the system is more sensitive.Therefore,the molecular simulation is suitable for the formulation screening of the GN gas generating agent,thereby shortening the development time.?3?After adding copper oxide and copper phthalocyanine,the burning rate regulators,the peak time was accelerated by about 30 ms,which improved the ignition performance of GN gas generator and improved the burning rate of the grain.Therefore,copper oxide or copper phthalocyanine can be used in formula design to increase the burning rate of GN gas generators.In summary,the MD can be applied to the formulation of gas-generating agents.It has a certain effect on the understanding of the components and system performance of gas-producing drugs and guides formulation design.The addition of copper oxide or copper phthalocyanine can increase the burning rate of the gas generator and improve the ignition performance.