Quantum Mechanical Corrections to Simulated Shock Hugoniot Temperatures

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The authors present a straightforward method for the inclusion of quantum nuclear vibrational effects in molecular dynamics calculations of shock Hugoniot temperatures. Using a grueneisen equation of state and a quasi-harmonic approximation to the vibrational energies, they derive a simple, post-processing method for calculation of the quantum corrected Hugoniot temperatures. They have used our novel technique on ab initio simulations of both shock compressed water and methane. Our results indicate significantly closer agreement with all available experimental temperature data for these two systems. Our formalism and technique can be easily applied to a number of different shock compressed molecular liquids ... continued below

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Goldman, N; Reed, E & Fried, L E July 17, 2009.

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The authors present a straightforward method for the inclusion of quantum nuclear vibrational effects in molecular dynamics calculations of shock Hugoniot temperatures. Using a grueneisen equation of state and a quasi-harmonic approximation to the vibrational energies, they derive a simple, post-processing method for calculation of the quantum corrected Hugoniot temperatures. They have used our novel technique on ab initio simulations of both shock compressed water and methane. Our results indicate significantly closer agreement with all available experimental temperature data for these two systems. Our formalism and technique can be easily applied to a number of different shock compressed molecular liquids or covalent solids, and has the potential to decrease the large uncertainties inherent in many experimental Hugoniot temperature measurements of these systems.

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PDF-file: 23 pages; size: 0.3 Mbytes

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  • Journal Name: Journal of Chemical Physics, vol. 131, N/A, November 25, 2009, pp. 204103; Journal Volume: 131

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  • Report No.: LLNL-JRNL-414885
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 971792
  • Archival Resource Key: ark:/67531/metadc933978

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  • July 17, 2009

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  • Nov. 13, 2016, 7:26 p.m.

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  • Nov. 30, 2016, 7:13 p.m.

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Goldman, N; Reed, E & Fried, L E. Quantum Mechanical Corrections to Simulated Shock Hugoniot Temperatures, article, July 17, 2009; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc933978/: accessed December 16, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.