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dc.contributor.authorAlnemrat, Sufian
dc.contributor.authorHooper, Joseph P.
dc.dateFebruary 11, 2013
dc.date.accessioned2016-05-16T20:28:43Z
dc.date.available2016-05-16T20:28:43Z
dc.date.issued2013-02-11
dc.identifier.citationPredicting Temperature-Dependent Solid Vapor Pressures of Explosives and Related Compounds Using a Quantum Mechanical Continuum Solvation Model Sufian Alnemrat and Joseph P. Hooper J. Phys. Chem. A, 2013, 117 (9), pp 2035–2043en_US
dc.identifier.urihttp://hdl.handle.net/10945/48673
dc.descriptionThe article of record as published may be found at http://dx.doi.org/10.1021/jp400164jen_US
dc.description.abstractTemperature-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.en_US
dc.description.sponsorshipOffice of Naval Research grant N00014-12-WX-20884en_US
dc.format.extent9 p.en_US
dc.publisherAmerican Chemical Societyen_US
dc.rightsThis 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.en_US
dc.titlePredicting Temperature-Dependent Solid Vapor Pressures of Explosives and Related Compounds Using a Quantum Mechanical Continuum Solvation Modelen_US
dc.typeArticleen_US
dc.contributor.corporateNaval Postgraduate School (U.S.)en_US
dc.contributor.departmentPhysicsen_US


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