Detonation Performance of Insensitive Nitrogen-Rich Nitroenamine Energetic Materials Predicted from First-Principles Reactive Molecular Dynamics Simulations.

Because of the excellent combination of high detonation and low sensitivity properties of the 1,1-diamino-2,2-dinitroethylene (FOX-7) energetic material (EM), it is useful to explore new energetic derivatives that start with the FOX-7 structure. However, most such derivatives are highly sensitive, making them unsuitable for EM applications. An exception is the new nitroenamine EM, 1,1-diamino-2-tetrazole-2-nitroethene (FOX-7-T) (synthesized by replacing a nitro group with a tetrazole ring), which exhibits good stability.

High-Energy-Density Material with Magnetically Modulated Ignition.

Preparation of a redox-frustrated high-energy-density energetic material is achieved by gentle protolysis of Mn[N(SiMe)] with the perchlorate salt of the tetrazolamide [HNBuMeTz]ClO (Tz = tetrazole), yielding the MnN hexagonal prismatic cluster, Mn(μ-NTzBuMe)(ClO). Quantum mechanics-based molecular dynamics simulations of the decomposition of this molecule predict that magnetic ordering of the Mn ions influences the pathway and rates of decomposition, suggesting that the initiation of decomposition of the bulk material might be significantly retarded by an applied magnetic field. We report here experimental tests of the prediction showing that the presence of a 0.

Quantum mechanics based non-bonded force field functions for use in molecular dynamics simulations of materials and systems: The nitrogen and oxygen columns.

Accurate Force Fields (FFs) are essential for Molecular Dynamics (MD) simulations of the dynamics of realistic materials in terms of atomic-level interactions. The FF parameters of short-range valence interactions can be derived through Quantum Mechanical (QM) calculations on model systems practical for QM (<300 atoms). Similarly, the dynamic electrostatic interactions can be described with methods such as QEq or PQEq that allow charges and polarization to adjust dynamically.

Increasing Oxygen Balance Leads to Enhanced Performance in Environmentally Acceptable High-Energy Density Materials: Predictions from First-Principles Molecular Dynamics Simulations.

Environmental concerns have stimulated the development of green alternatives to environmentally pollutive nitramine compounds used for high-energy density materials (HEDMs). The excellent energetic properties of CL20 make it a promising candidate, but its negative oxygen balance limits its efficiency for industrial and military applications. We predict here that CL20-EO formed by introducing ether links into the CC bonds of the original CL20 structure to attain balanced CO and HO production leads to improved performance while minimizing the formation of carbonaceous clusters and toxic gases.

Reaction Mechanism and Energetics of Decomposition of Tetrakis(1,3-dimethyltetrazol-5-imidoperchloratomanganese(II)) from Quantum-Mechanics-based Reactive Dynamics.

Energetic materials (EMs) are central to construction, space exploration, and defense, but over the past 100 years, their capabilities have improved only minimally as they approach the CHNO energetic ceiling, the maximum energy density possible for EMs based on molecular carbon-hydrogen-nitrogen-oxygen compounds. To breach this ceiling, we experimentally explored redox-frustrated hybrid energetic materials (RFH EMs) in which metal atoms covalently connect a strongly reducing fuel ligand (e.g.