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Electron dynamics of shocked polyethylene crystal

Theofanis, Patrick L. and Jaramillo-Botero, Andres and Goddard, William A., III and Mattsson, Thomas R. and Thompson, Aidan P. (2012) Electron dynamics of shocked polyethylene crystal. Physical Review B, 85 (9). Art. No. 094109. ISSN 1098-0121. doi:10.1103/PhysRevB.85.094109. https://resolver.caltech.edu/CaltechAUTHORS:20120417-084050984

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Abstract

Electron force field (eFF) wave-packet molecular-dynamics simulations of the single shock Hugoniot are reported for a crystalline polyethylene (PE) model. The eFF results are in good agreement with previous density-functional theories and experimental data, which are available up to 80 GPa. We predict shock Hugoniots for PE up to 350 GPa. In addition, we analyze the structural transformations that occur due to heating. Our analysis includes ionization fraction, molecular decomposition, and electrical conductivity during isotropic compression. We find that above a compression of 2.4 g/cm^3, the PE structure transforms into an atomic fluid, leading to a sharp increase in electron ionization and a significant increase in system conductivity. eFF accurately reproduces shock pressures and temperatures for PE along the single shock Hugoniot.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1103/PhysRevB.85.094109 DOIArticle
http://link.aps.org/doi/10.1103/PhysRevB.85.094109PublisherArticle
ORCID:
AuthorORCID
Jaramillo-Botero, Andres0000-0003-2844-0756
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2012 American Physical Society. Received 12 January 2012; published 22 March 2012. This material is based upon work supported by the Department of Energy National Nuclear Security Administration under Award Number DE-FC52-08NA28613 (Caltech PSAAP). P.T. would like to thank John Aidun, Aidan Thompson, and Thomas Mattsson for hosting him at Sandia National Laboratories, where part of this work was initiated. Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US Department of Energy’s National Nuclear Security Administration under Contract No. DE-AC04-94AL85000.
Funders:
Funding AgencyGrant Number
Department of Energy National Nuclear Security AdministrationDE-FC52-08NA28613
Department of Energy National Nuclear Security AdministrationDE-AC04-94AL85000
Other Numbering System:
Other Numbering System NameOther Numbering System ID
WAG0974
Issue or Number:9
Classification Code:PACS: 82.35.Lr
DOI:10.1103/PhysRevB.85.094109
Record Number:CaltechAUTHORS:20120417-084050984
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20120417-084050984
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:30118
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:17 Apr 2012 18:06
Last Modified:09 Nov 2021 19:36

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