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Title: DENSITY FUNCTIONAL CALCULATION OF THE HUGONIOT OF SHOCKED LIQUID NITROGEN

Abstract

No abstract prepared.

Authors:
; ;
Publication Date:
Research Org.:
Los Alamos National Lab., NM (US)
Sponsoring Org.:
US Department of Energy (US)
OSTI Identifier:
783314
Report Number(s):
LA-UR-01-3419
TRN: AH200134%%291
DOE Contract Number:
W-7405-ENG-36
Resource Type:
Conference
Resource Relation:
Conference: Conference title not supplied, Conference location not supplied, Conference dates not supplied; Other Information: PBD: 1 Jun 2001
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; FUNCTIONALS; NITROGEN; LANL

Citation Formats

S. MAZEVET, J. D. KRESS, and ET AL. DENSITY FUNCTIONAL CALCULATION OF THE HUGONIOT OF SHOCKED LIQUID NITROGEN. United States: N. p., 2001. Web.
S. MAZEVET, J. D. KRESS, & ET AL. DENSITY FUNCTIONAL CALCULATION OF THE HUGONIOT OF SHOCKED LIQUID NITROGEN. United States.
S. MAZEVET, J. D. KRESS, and ET AL. Fri . "DENSITY FUNCTIONAL CALCULATION OF THE HUGONIOT OF SHOCKED LIQUID NITROGEN". United States. doi:. https://www.osti.gov/servlets/purl/783314.
@article{osti_783314,
title = {DENSITY FUNCTIONAL CALCULATION OF THE HUGONIOT OF SHOCKED LIQUID NITROGEN},
author = {S. MAZEVET and J. D. KRESS and ET AL},
abstractNote = {No abstract prepared.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jun 01 00:00:00 EDT 2001},
month = {Fri Jun 01 00:00:00 EDT 2001}
}

Conference:
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  • We have performed molecular-dynamics (MD) simulations to obtain the internal energy and pressure of shock-compressed fluid nitrogen for over 60 different (density, temperature) points. Calculations were performed using the generalized gradient approximation in density-functional theory (DFT). The single-shock Hugoniot derived from this equation of state agrees well with gas-gun experiments for pressure vs density. As density and pressure increase along the Hugoniot, the system appears to undergo a continuous transition from a molecular to a partially dissociated fluid containing a mixture of atoms and molecules. A small fraction of clusters larger than dimers were found; however, these larger clusters weremore » of a highly transient nature, with lifetimes of a few femtoseconds. This behavior closely resembles many features in the DFT-MD results for deuterium in the same general regime.« less
  • We have performed molecular dynamics simulations to obtain the internal energy and pressure of shock-compressed fluid deuterium at 24 separate (density temperature) points. Our calculations were performed using the generalized gradient approximation (GGA) in density-functional theory. We obtained a good fit to this simulation data with a thermodynamically consistent virial expansion. The single-shock Hugoniot derived from this equation of state is compared to previous theoretical and experimental results. We discuss several types of error inherent in the GGA, as they relate to the quality of our results. (c) 2000 The American Physical Society.
  • An optimized version of the Nested Markov Chain Monte Carlo sampling method is applied to the calculation of the Hugoniot for liquid nitrogen. The 'full' system of interest is calculated using density functional theory (DFT) with a 6-31 G* basis set for the configurational energies. The 'reference' system is given by a model potential fit to the anisotropic pair interaction of two nitrogen molecules from DFT calculations. The EOS is sampled in the isobaric-isothermal (NPT) ensemble with a trial move constructed from many Monte Carlo steps in the reference system. The trial move is then accepted with a probability chosenmore » to give the full system distribution. The P's and T's of the reference and full systems are chosen separately to optimize the computational time required to produce the full system EOS. The method is numerically very efficient and predicts a Hugoniot in excellent agreement with experimental data.« less
  • Abstract not provided.
  • Abstract not provided.