Publication de 6 numéros par an
ISSN Imprimer: 2150-766X
ISSN En ligne: 2150-7678
Indexed in
FORMIC ACID INVESTIGATION FOR THE PREDICTION OF HIGH EXPLOSIVE DETONATION PROPERTIES AND PERFORMANCE
RÉSUMÉ
The Jaguar EXP-6parameters of formic acid were originally optimized by minimizing the difference of experimental detonation velocities to predicted Chapman−Jouguet (C7−J) detonation velocities for PETN, and were later modified to reproduce experimental overdriven detonation pressures. The resulting parameters are employed in the JAGUAR computer program, which uses direct minimization of free energy to calculate chemical equilibrium for dissociated detonation product species of explosives. JAGUAR has been subsequently demonstrated to provide accurate detonation properties for wide ranges of conditions including the C−J state, overdriven detonation, and at seven volume expansions for nearly ideal H−C−N−O-based explosives. This work focuses on predicting formic acid thermodynamic properties, including the Hugoniot behavior using experimental data and molecular dynamics modeling. Both the molecular dynamics calculations and experimental data have been used to parameterize new sets of EXP-6 potential parameters for use with the extended JCZ3 JAGUAR equation of state. This provides a means for comparison of predicted detonation properties using either the empirically derived or theoretically based formic acid potential parameters.
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Manner Virginia W., Chellappa Raja S., Sheffield Stephen A., Liu Zhenxian, Dattelbaum Dana M., High-Pressure Far-Infrared Spectroscopic Studies of Hydrogen Bonding in Formic Acid, Applied Spectroscopy, 67, 9, 2013. Crossref
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Rice Betsy M., Byrd Edward F. C., Theoretical Study of Shocked Formic Acid: Born–Oppenheimer MD Calculations of the Shock Hugoniot and Early-Stage Chemistry, The Journal of Physical Chemistry B, 120, 8, 2016. Crossref