Predicting Solubility of Military, Homemade, and Green Explosives in Pure and Saline Water using COSMO-RS
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Authors
Alnemrat, Sufian
Hooper, Joseph P.
Subjects
Solubility
Explosives
Salting-out coefficient
COSMO-RS
Explosives
Salting-out coefficient
COSMO-RS
Advisors
Date of Issue
2014
Date
Publisher
Language
Abstract
The conductor-like screening model for real solvents
(COSMO-RS) has previously been shown to give accurate
aqueous solubilities for a range of organic compounds
using only quantum chemical simulation data. Application
of this method for solid organic explosives, however, faces
two difficulties; it requires correction for the free energy of
fusion (a generally unknown quantity for these compounds)
and it shows considerable error for common explosive
classes such as nitramines. Herein we introduce
a correction factor for COSMO-RS that is applicable to
a wide range of explosives, and requires no data beyond
a quantum chemistry calculation. This modification allows
COSMO-RS to be used as a predictive tool for new proposed
explosives or for systems lacking experimental data.
We use this method to predict the temperature-dependent
solubility of solid explosives in pure and saline water to an
average accuracy of approximately 0.25 log units at ambient
temperature. Setschenow (salting-out) coefficients predicted
by this method show considerable improvement
over previous COSMO-RS results, but are still slightly overestimated
compared to the limited experimental data available.
We apply this method to a range of military, homemade,
and “green” explosives that lack experimental seawater
solubility data, an important property for environmental
fate and transport modeling.
Type
Article
Description
The article of record as published may be located at http://dx.doi.org/10.1002/prep.201300071
Series/Report No
Department
Physics
Organization
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NPS Report Number
Sponsors
This work was supported by the Office of Naval Research grant N00014-12-WX-20884 under the direction of Mike Schlesinger. The authors thank Brian Mason and James Hemmer for useful discussions. This research was performed while one of the authors (S. A.) held a National Research Council Research Associateship Award at Naval Postgraduate School.
Funding
Format
Citation
Propellants Explos. Pyrotech. 2014, 39, 79 – 89
Distribution Statement
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.