To investigate the adaptability of reactive molecular force field(ReaxFF)on the simulation of ammonium perchlo-rate(AP)propellant materials,two kinds of organic ReaxFF containing C/H/O/N/Cl from the literatures were selected,the structure and energy scanning of typical small molecules containing Cl in the AP system were calculated,and the high-tempera-ture decomposition process of AP using reactive molecular dynamics was simulated.By comparing the results of ReaxFF and quantum mechanics,it is found that the existing organic reaction force field containing Cl performs well in calculating the energy of HCl and some small molecules containing H and Cl elements.However,it cannot describe the chemical bond formation and fracture behavior of small molecules containing high valence Cl,N and O elements.According to the species analysis of force field molecular dynamics simulation results,the existing ReaxFF simulation has obtained small molecules of products such as H2O,O2,NH3,HCl,etc.,but failed to simulate the generation of high valent Cl products such as ClO2 and HClO4,as well as NO2 and N2 O,which is significantly different from experimental observations.
关键词
量子力学/含Cl反应力场ReaxFF/反应分子动力学/高氯酸铵/AP/固体推进剂
Key words
quantum mechanics/Cl-containing reactive force field ReaxFF/reactive molecular dynamics/ammonium perchlo-rate/AP/solid propellant
维普
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