Theoretical studies of the hydrostatic compression of RDX, HMX, HNIW, and PETN crystals

Article Abstract:

The hydrostatic compression effects on pentaerythritol tetranitrate (PETN), hexahydro-1,3,5-trinitro-1,3,5-s-triazine (RDX), 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX) and 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (HNIW) were analyzed using isothermal-isobaric molecular simulations and molecular packing calculations. Predictions of the crystallographic parameters for RDX, HMX and HNIW were found to be in good agreement with experimental results. In the case of PETN, accurate predictions were more limited to about 5GPa.

Crystallography, Complex compounds, Coordination compounds

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Molecular dynamics simulations of the melting of 1,3,3-trinitroazetidine

Article Abstract:

The physical properties of condensed-phase 1,3,3-trinitrpazetidine (TNAZ) are probed 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. The analysis has shown that the inclusion of the intramolecular terms results in a poorer description of density than that obtained from rigid-body MD simulations.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Nitrogen Compounds, Condensed matter, Properties

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Theoretical studies of solid nitromethane

Article Abstract:

A classical potential to simulate the dynamics of a nitromethane crystal as a function of temperature and pressure is described. Molecular packing calculations using the proposed set of intramolecular parameters and the set of HF charges indicate an accurate prediction of crystallographic parameters with deviations less than 1.21 % for the lattice edges.

Methane, Dynamics, Dynamics (Mechanics), Nitro compounds

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