Molecular Dynamics Simulations of Hmx Crystal Polymorphs Using a Flexible Molecule Force Field
نویسندگان
چکیده
Molecular dynamics simulations using a recently developed quantum chemistry-based atomistic force field [J. Phys. Chem. B 103 (1999) 3570] were performed in order to obtain unit cell parameters, coefficients of thermal expansion, and heats of sublimation for the three pure crystal polymorphs of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX). The predictions for β-, α-, and δHMX showed good agreement with the available experimental data.
منابع مشابه
Molecular Dynamics Simulation of Al/NiO Thermite Reaction Using Reactive Force Field (ReaxFF)
In this work, the thermal reaction of aluminum (Al) and nickel oxide (NiO) was investigated by molecular dynamics simulations. Some effective features of reaction such as reaction temperature, the reaction mechanism, and diffusion rate of oxygen into aluminum structure were studied. ReaxFF force field was performed to study the Al/NiO thermite reaction behavior at five different temperatures (5...
متن کاملCarbon cluster formation during thermal decomposition of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-triamino-2,4,6-trinitrobenzene high explosives from ReaxFF reactive molecular dynamics simulations.
We report molecular dynamics (MD) simulations using the first-principles-based ReaxFF reactive force field to study the thermal decomposition of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) at various densities and temperatures. TATB is known to produce a large amount (15-30%) of high-molecular-weight carbon clusters, whereas detonation ...
متن کاملPolarizable and nonpolarizable force fields for alkyl nitrates.
Quantum-chemistry-based many-body polarizable and two-body nonpolarizable atomic force fields were developed for alkyl nitrate liquids and pentaerythritol tetranitrate (PETN) crystal. Bonding, bending, and torsional parameters, partial charges, and atomic polarizabilities for the polarizable force field were determined from gas-phase quantum chemistry calculations for alkyl nitrate oligomers an...
متن کاملMolecular dynamics simulations of the melting of 1,3,3-trinitroazetidine.
Physical properties of condensed-phase 1,3,3-trinitroazetidine (TNAZ) have been computed with molecular dynamics (MD) and a nonreactive, fully flexible force field formulated by combining the intramolecular interactions obtained from the Generalized AMBER Force Field and the rigid-molecule force field developed by Sorescu-Rice-Thompson [J. Phys. Chem. B 1997, 101, 798] (AMBER-SRT). The results ...
متن کاملMolecular dynamic simulations on TKX-50/HMX cocrystal
Dihydroxylammonium 5,50-bistetrazole-1,10-diolate (TKX-50) is a newly synthesized explosive with excellent comprehensive properties. Cyclotetramethylenetetranitramine (HMX) is currently one of the highest energy explosives used around the world. TKX-50/HMX cocrystal can improve the defects of TKX-50 and HMX and vastly expand their application scope. TKX-50 and HMX supercell structures and TKX-5...
متن کامل