TITLE

Shock polar calculation using Gauss’ principle of least constraint

AUTHOR(S)
Soulard, L.
PUB. DATE
April 2000
SOURCE
AIP Conference Proceedings;2000, Vol. 505 Issue 1, p185
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
We present a molecular dynamics method based on the Gauss' principle of least constraint to calculate the shock polar of various liquids. Comparison of numerical results obtained from Gauss mechanics and Newton mechanics (this last case corresponding to the propagatio of a real shock wave in the sample) shows that the two methods give the same final thermodynamic state. However, Gauss mechanics is interesting because the equilibrium state is reached very quickly (about 10[SUP13]s) and not many particles (a few thousand) are required for the simulation. Then, Gauss mechanics appears to be a very efficient method to evaluate a thermodynamic state obeying particular relation, such as Hugoniot, in a systematic way. Simulations on liquid argon and nitromethane are presented.
ACCESSION #
5985556

 

Related Articles

  • Shock-induced melting of (100)-oriented nitromethane: Structural relaxation. Siavosh-Haghighi, Ali; Dawes, Richard; Sewell, Thomas D.; Thompson, Donald L. // Journal of Chemical Physics;8/14/2009, Vol. 131 Issue 6, p064503 

    Molecules subjected to shock waves will, in general, undergo significant intramolecular distortion and exhibit large amplitude orientational and translational displacements relative to the unshocked material. The analysis of molecular dynamics simulations of strongly perturbed materials is...

  • Molecular dynamics simulations of shock waves in oriented nitromethane single crystals. He, Lan; Sewell, Thomas D.; Thompson, Donald L. // Journal of Chemical Physics;3/28/2011, Vol. 134 Issue 12, p124506 

    The structural relaxation of crystalline nitromethane initially at T = 200 K subjected to moderate (∼15 GPa) supported shocks on the (100), (010), and (001) crystal planes has been studied using microcanonical molecular dynamics with the nonreactive Sorescu-Rice-Thompson force field [D. C....

  • Simulations of Fluid Nitromethane under Extreme Conditions. Fried, Laurence E.; Reed, Evan J.; Manaa, M. Riad // AIP Conference Proceedings;2004, Vol. 706 Issue 1, p327 

    We report density functional molecular dynamics simulations to determine the early chemical events of hot (T = 3000 K) and dense (1.97 g/cm3, V/V0 = 0.68) nitromethane (CH3NO2). The first step in the decomposition process is an intermolecular proton abstraction mechanism that leads to the...

  • Molecular dynamics simulations of shock waves in oriented nitromethane single crystals: Plane-specific effects. He, Lan; Sewell, Thomas D.; Thompson, Donald L. // Journal of Chemical Physics;1/21/2012, Vol. 136 Issue 3, p034501 

    Molecular dynamics simulations of supported shock waves (shock pressure Ps ∼ 15 GPa) propagating along the [110], [011], [101], and [111] directions in crystalline nitromethane initially at T = 200 K were performed using the nonreactive Sorescu-Rice-Thompson force field [D. C. Sorescu, B....

  • Continuum predictions from molecular dynamics simulations: Shock waves. Root, Seth; Hardy, Robert J.; Swanson, David R. // Journal of Chemical Physics;2/15/2003, Vol. 118 Issue 7, p3161 

    Techniques are investigated for obtaining continuously distributed local properties from the positions and velocities of constituent atoms. A localization function is used to calculate the local density, temperature, and velocity from the results of molecular dynamics simulations of shock waves...

  • Molecular dynamics observed 60 ps behind a solid-state shock front. Lee, I-Yin Sandy; Hill, Jeffrey R.; Suzuki, Honoh; Dlott, Dana D.; Baer, Bruce J.; Chronister, Eric L. // Journal of Chemical Physics;11/15/1995, Vol. 103 Issue 19, p8313 

    Microfabricated monolithic shock target arrays with embedded thin layers of dye-doped polymer films, termed optical nanogauges, are used to measure the velocity and pressure (Us=3.5 km/s; P=2.1 GPa) of picosecond-laser-driven shock waves in polymers. The 60 (±20) ps rise time of absorbance...

  • Large-Scale Molecular Dynamics Simulations of Shock Waves in Laves Crystals and Icosahedral Quasicrystals. Roth, Johannes // AIP Conference Proceedings;2002, Vol. 620 Issue 1, p378 

    Quasicrystals and ordinary crystals both possess long-range translational order. But quasicrystals are aperiodic since their symmetry is non-crystallographic. The aim of this project is to study the behavior of shock waves in periodic and aperiodic structures and to compare the results. The...

  • Internal dynamics contributions to the CH stretching overtone spectra of gaseous nitromethane... Cavagnat, D.; Lespade, L. // Journal of Chemical Physics;5/15/1997, Vol. 106 Issue 19, p7946 

    Studies internal dynamics contributions to the CH stretching overtone spectra of gaseous nitromethane NO[sub 2]CH[sub 3]. Fundamental and first overtone CH stretching spectra; Second overtone CH stretching spectra; Analysis of the excited spectra; Fermi resonance phenomena; Description of the...

  • Structural transformations in single-crystal iron during shock-wave compression and tension: Molecular dynamics simulation. Stegaĭlov, V. V.; Yanilkin, A. V. // Journal of Experimental & Theoretical Physics;Jul2007, Vol. 104 Issue 6, p928 

    The molecular dynamics method is used to simulate shock-wave propagation in the [100] direction of a single-crystal bcc iron target in order to study structural transformations in compression and rarefaction waves and the mechanisms of spall fracture. The specific features of structural...

Share

Read the Article

Courtesy of VIRGINIA BEACH PUBLIC LIBRARY AND SYSTEM

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics