Development of ab initio techniques critical for future science-based explosives R&D.

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Density Functional Theory (DFT) has emerged as an indispensable tool in materials research, since it can accurately predict properties of a wide variety of materials at both equilibrium and extreme conditions. However, for organic molecular crystal explosives, successful application of DFT has largely failed due to the inability of current exchange-correlation functionals to correctly describe intermolecular van der Waals' (vdWs) forces. Despite this, we have discovered that even with no treatment of vdWs bonding, the AM05 functional and DFT based molecular dynamics (MD) could be used to study the properties of molecular crystals under compression. We have used DFT-MD to ... continued below

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42 p.

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Wixom, Ryan R. & Mattsson, Ann Elisabet October 1, 2013.

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This report is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. More information about this report can be viewed below.

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  • Sandia National Laboratories
    Publisher Info: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
    Place of Publication: Albuquerque, New Mexico

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Description

Density Functional Theory (DFT) has emerged as an indispensable tool in materials research, since it can accurately predict properties of a wide variety of materials at both equilibrium and extreme conditions. However, for organic molecular crystal explosives, successful application of DFT has largely failed due to the inability of current exchange-correlation functionals to correctly describe intermolecular van der Waals' (vdWs) forces. Despite this, we have discovered that even with no treatment of vdWs bonding, the AM05 functional and DFT based molecular dynamics (MD) could be used to study the properties of molecular crystals under compression. We have used DFT-MD to predict the unreacted Hugoniots for PETN and HNS and validated the results by comparison with crystalline and porous experimental data. Since we are also interested in applying DFT methods to study the equilibrium volume properties of explosives, we studied the nature of the vdWs bonding in pursuit of creating a new DFT functional capable of accurately describing equilibrium bonding of molecular crystals. In this report we discuss our results for computing shock Hugoniots of molecular crystals and also what was learned about the nature of bonding in these materials.

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42 p.

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  • Report No.: SAND2013-8812
  • Grant Number: AC04-94AL85000
  • Office of Scientific & Technical Information Report Number: 1115273
  • Archival Resource Key: ark:/67531/metadc863990

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

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  • October 1, 2013

Added to The UNT Digital Library

  • Sept. 16, 2016, 12:32 a.m.

Description Last Updated

  • Feb. 17, 2017, 5:29 p.m.

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Wixom, Ryan R. & Mattsson, Ann Elisabet. Development of ab initio techniques critical for future science-based explosives R&D., report, October 1, 2013; Albuquerque, New Mexico. (digital.library.unt.edu/ark:/67531/metadc863990/: accessed December 12, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.