A multi-scale approach to molecular dynamics simulations of shock waves

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Study of the propagation of shock waves in condensed matter has led to new discoveries ranging from new metastable states of carbon [1] to the metallic conductivity of hydrogen in Jupiter, [2] but progress in understanding the microscopic details of shocked materials has been extremely difficult. Complications can include the unexpected formation of metastable states of matter that determine the structure, instabilities, and time-evolution of the shock wave. [1,3] The formation of these metastable states can depend on the time-dependent thermodynamic pathway that the material follows behind the shock front. Furthermore, the states of matter observed in the shock wave ... continued below

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Reed, E. J.; Fried, L. E.; Manaa, M. R. & Joannopoulos, J. D. September 3, 2004.

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Description

Study of the propagation of shock waves in condensed matter has led to new discoveries ranging from new metastable states of carbon [1] to the metallic conductivity of hydrogen in Jupiter, [2] but progress in understanding the microscopic details of shocked materials has been extremely difficult. Complications can include the unexpected formation of metastable states of matter that determine the structure, instabilities, and time-evolution of the shock wave. [1,3] The formation of these metastable states can depend on the time-dependent thermodynamic pathway that the material follows behind the shock front. Furthermore, the states of matter observed in the shock wave can depend on the timescale on which observation is made. [4,1] Significant progress in understanding these microscopic details has been made through molecular dynamics simulations using the popular non-equilibrium molecular dynamics (NEMD) approach to atomistic simulation of shock compression. [5] The NEMD method involves creating a shock at one edge of a large system by assigning some atoms at the edge a fixed velocity. The shock propagates across the computational cell to the opposite side. The computational work required by NEMD scales at least quadratically in the evolution time because larger systems are needed for longer simulations to prevent the shock wave from reflecting from the edge of the computational cell and propagating back into the cell. When quantum mechanical methods with poor scaling of computational effort with system size are employed, this approach to shock simulations rapidly becomes impossible.

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PDF-file: 32 pages; size: 0.3 Mbytes

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  • Chemistry at Extreme Conditions, A multi-scale approach to molecular dynamics simulations of shock waves, Elsevier, Amsterdam, 2005, pp. 297

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  • Report No.: UCRL-BOOK-206476
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 883817
  • Archival Resource Key: ark:/67531/metadc891823

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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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  • September 3, 2004

Added to The UNT Digital Library

  • Sept. 23, 2016, 2:42 p.m.

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  • Oct. 7, 2016, 5:43 p.m.

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Reed, E. J.; Fried, L. E.; Manaa, M. R. & Joannopoulos, J. D. A multi-scale approach to molecular dynamics simulations of shock waves, book, September 3, 2004; Livermore, California. (https://digital.library.unt.edu/ark:/67531/metadc891823/: accessed August 18, 2019), University of North Texas Libraries, Digital Library, https://digital.library.unt.edu; crediting UNT Libraries Government Documents Department.