Molecular Dynamics Simulation of Thermal Stability and Mechanical Properties of DNTF and PMMA

In order to investigate the effect of polymethyl methacrylate(PMMA)on the thermal stability and mechanical properties of 3,4-dinitrofurazanfuroxan(DNTF), the thermal stability[trigger bond length and cohesive energy density(CED)] and mechanical properties[elastic coefficient(Cij), tensile modulus(E), bulk modulus(K), shear modulus(G), cauchy pressure (C12-C44), and Poisson's ratio] of the DNTF(1 1 1)system and the DNTF(1 1 1)/PMMA composite systems at different temperatures were studied by molecular dynamics simulations(MD). The thermal stability was further experimentally investigated by using differential scanning calorimetry(DSC)technique. The results show that the trigger bond length of DNTF(1 1 1)system decreases by 0.016Å, the CED increases by 0.05kJ/cm3, and the thermal decomposition peak temperature and the activation energy(Ea)increases by 2℃ and 1.59kJ/mol at 298-398K with the addition of PMMA. Thus, PMMA is considered as an effective binder to improve the thermal stability of DNTF. Moreover, the mechanical property simulations show that PMMA reduces the E, K and G of DNTF(1 1 1)by 0.58, 0.32 and 0.22GPa, and increase the K/G by 0.04, which indicates that PMMA can effectively improve the mechanical properties of DNTF. © 2023 China Ordnance Industry Corporation. All rights reserved.