Molecular Dynamics Simulation Studies of the CL-20/DNB Co-crystal

Abstract

Molecular dynamics (MD) simulation was conducted for a DNB (1,3-dinitrobenzene) crystal, a ε- 4,6,8,10,4,6,8,10, crystal, a CL-20/DNB co-crystal and a CL-20/DNB composite. From the calculated maximum bond length (Lmax) of the N−NO2 trigger bond, the cohesive energy density (CED) and the binding energy (Ebind), it was found that the CL-20/DNB co-crystal is more insensitive than its composite. Its thermal stability is also better than that of its composite. The pair correlation function (PCF) analysis method was applied to investigate the interfaces between different molecular layers in the CL-20/DNB co-crystal, and in the composite. Additionally, the calculated mechanical data showed that the moduli of the CL-20/DNB co-crystal and its composite are smaller and their elastic elongation and ductility are better than those of the ε-CL-20 and DNB crystals.

Effects of Temperature on Novel Molecular Perovskite Energetic Material (C6H14N2)[NH4(ClO4)3]: A Molecular Dynamics Simulation

“…The binding energy ( E bind ), which can reflect how well the components are blended with one another, is characterized as having a negative value as the intermolecular interaction energy. By subtracting the energy of individual component from the total energy of the entire system, one can compute the energy of intermolecular interactions between various components . For the ABX 3 -type molecular perovskite (C 6 H 14 N 2 )­[NH 4 (ClO 4 ) 3 ], C 6 H 14 N 2 2+ , NH 4 + , and ClO 4 – denote the A-site, B-site, and X-site ions, respectively.…”

“…By subtracting the energy of individual component from the total energy of the entire system, one can compute the energy of intermolecular interactions between various components. 23 For the ABX 3 -type molecular perovskite (C 6 H 14 N 2 )[NH 4 (ClO 4 ) 3 ], C 6 H 14 N 2 2+ , NH 4 + , and ClO 4 – denote the A-site, B-site, and X-site ions, respectively. As mentioned above, the E bind of DAP-4 can be expressed as follows where E total represents the total energy of the whole system, E A , E B , and E X are the energies of A-site, B-site, and X-site ions, respectively.…”

Molecular Dynamics Simulations for Effects of Fluoropolymer Binder Content in CL-20/TNT Based Polymer-Bonded Explosives

“…Binding energy ( E bind ) is defined as the negative value of the intermolecular interaction energy ( E inter ). The intermolecular interaction energy between different components can calculate by subtracting individual component energy in the system from the total energy of the whole system [ 30 ]. As mentioned above, E bind between CL-20/TNT and F 2311 can be evaluated as E bind = − E inter =−( E total − E CL-20/TNT − E F2311 ), where E total is the PBXs total energy, E CL-20/TNT and E F2311 are the energy of CL-20/TNT and F 2311 , respectively.…”

“…All simulations were conducted utilizing the condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) force field [ 29 ], which is suitable for simulations of nitro-compound explosives and their PBXs, and is suitable for calculating of interfacial interactions between different components in PBXs [ 30 , 31 , 32 ]. The primitive CL-20/TNT co-crystal cell [ 16 ] derived from X-ray diffraction contains 8 CL-20 molecules and 8 TNT molecules.…”