Naval Postgraduate School
Dudley Knox Library
NPS Dudley Knox Library
View Item 
  •   Calhoun Home
  • Faculty and Researchers
  • Faculty and Researchers' Publications
  • View Item
  •   Calhoun Home
  • Faculty and Researchers
  • Faculty and Researchers' Publications
  • View Item
  • How to search in Calhoun
  • My Accounts
  • Ask a Librarian
JavaScript is disabled for your browser. Some features of this site may not work without it.

Browse

All of CalhounCollectionsThis Collection

My Account

LoginRegister

Statistics

Most Popular ItemsStatistics by CountryMost Popular Authors

Predicting Temperature-Dependent Solid Vapor Pressures of Explosives and Related Compounds Using a Quantum Mechanical Continuum Solvation Model

Thumbnail
Download
IconArticle (1.579Mb)
Download Record
Download to EndNote/RefMan (RIS)
Download to BibTex
Author
Alnemrat, Sufian
Hooper, Joseph P.
Date
2013-02-11
Metadata
Show full item record
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.
URI
http://hdl.handle.net/10945/48673
Collections
  • Faculty and Researchers' Publications

Related items

Showing items related by title, author, creator and subject.

  • Thumbnail

    The Legacy of Manfred Held with Critique 

    Bouvenot, Florian (Monterey, California. Naval Postgraduate School, 2011-08); NPS-PH-11-005
    Impact initiation of explosives is one of the more frequent referred to topics of Prof (Dr) Manfred Held, an internationally renown ballistician, who passed away in 2011. This thesis includes a cross-referenced bibliography ...
  • Thumbnail

    Predicting Solubility of Military, Homemade, and Green Explosives in Pure and Saline Water using COSMO-RS 

    Alnemrat, Sufian; Hooper, Joseph P. (2014);
    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 ...
  • Thumbnail

    Common chemicals as precursors of improvised explosive devices : the challenges of controlling domestic terrorism 

    Rostberg, James I. (Monterey California. Naval Postgraduate School, 2005-09);
    During the past decade the world has witnessed an increase in the use of Improvised Explosive Devices (IEDs). Explosives in the hands of terrorists continue to pose a significant threat. Lessons learned indicate that when ...
NPS Dudley Knox LibraryDUDLEY KNOX LIBRARY
Feedback

411 Dyer Rd. Bldg. 339
Monterey, CA 93943
circdesk@nps.edu
(831) 656-2947
DSN 756-2947

    Federal Depository Library      


Start Your Research

Research Guides
Academic Writing
Ask a Librarian
Copyright at NPS
Graduate Writing Center
How to Cite
Library Liaisons
Research Tools
Thesis Processing Office

Find & Download

Databases List
Articles, Books & More
NPS Theses
NPS Faculty Publications: Calhoun
Journal Titles
Course Reserves

Use the Library

My Accounts
Request Article or Book
Borrow, Renew, Return
Tech Help
Remote Access
Workshops & Tours

For Faculty & Researchers
For International Students
For Alumni

Print, Copy, Scan, Fax
Rooms & Study Spaces
Floor Map
Computers & Software
Adapters, Lockers & More

Collections

NPS Archive: Calhoun
Restricted Resources
Special Collections & Archives
Federal Depository
Homeland Security Digital Library

About

Hours
Library Staff
About Us
Special Exhibits
Policies
Our Affiliates
Visit Us

NPS-Licensed Resources—Terms & Conditions
Copyright Notice

Naval Postgraduate School

Naval Postgraduate School
1 University Circle, Monterey, CA 93943
Driving Directions | Campus Map

This is an official U.S. Navy Website |  Please read our Privacy Policy Notice  |  FOIA |  Section 508 |  No FEAR Act |  Whistleblower Protection |  Copyright and Accessibility |  Contact Webmaster

Export search results

The export option will allow you to export the current search results of the entered query to a file. Different formats are available for download. To export the items, click on the button corresponding with the preferred download format.

A logged-in user can export up to 15000 items. If you're not logged in, you can export no more than 500 items.

To select a subset of the search results, click "Selective Export" button and make a selection of the items you want to export. The amount of items that can be exported at once is similarly restricted as the full export.

After making a selection, click one of the export format buttons. The amount of items that will be exported is indicated in the bubble next to export format.