Predicting Temperature-Dependent Solid Vapor Pressures of Explosives and Related Compounds Using a Quantum Mechanical Continuum Solvation Model
Abstract
Temperature-dependent vapor pressures of solid explosives and
their byproducts are calculated to an accuracy of 0.32 log units using a modified
form of the conductor-like screening model for real solvents (COSMO-RS).
Accurate predictions for solids within COSMO-RS require correction for the free
energy of fusion as well as other effects such as van der Waals interactions.
Limited experimental data on explosives is available to determine these
corrections, and thus we have extended the COSMO-RS model by introducing
a quantitative structure−property relationship to estimate a lumped correction
factor using only information from standard quantum chemistry calculations.
This modification improves the COSMO-RS estimate of ambient vapor pressure
by more than 1 order of magnitude for a range of nitrogen-rich explosives and
their derivatives, bringing the theoretical predictions to within typical
experimental error bars for vapor pressure measurements. The estimated
temperature dependence of these vapor pressures also agrees well with available experimental data, which is particularly
important for estimating environmental transport and gas evolution for buried explosives or environmentally contaminated
locations. This technique is then used to predict vapor pressures for a number of explosives and degradation products for which
experimental data is not readily available.
Description
The article of record as published may be found at http://dx.doi.org/10.1021/jp400164j
Rights
This publication is a work of the U.S. Government as defined in Title 17, United States Code, Section 101. Copyright protection is not available for this work in the United States.Collections
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