TITLE

Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations

AUTHOR(S)
Zybin, Sergey V.; Goddard III, William A.; Peng Xu; van Duin, Adri C. T.; Thompson, Aidan P.
PUB. DATE
February 2010
SOURCE
Applied Physics Letters;Feb2010, Vol. 96 Issue 8, p081918
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
We propose computational protocol (compressive shear reactive dynamics) utilizing the ReaxFF reactive force field to study chemical initiation under combined shear and compressive load. We apply it to predict the anisotropic initiation sensitivity observed experimentally for shocked pentaerythritol tetranitrate single crystals. For crystal directions known to be sensitive we find large stress overshoots and fast temperature increase that result in early bond-breaking processes whereas insensitive directions exhibit small stress overshoot, lower temperature increase, and little bond dissociation. These simulations confirm the model of steric hindrance to shear and capture the thermochemical processes dominating the phenomena of shear-induced chemical initiation.
ACCESSION #
48352098

 

Related Articles

  • Anisotropic material model and wave propagation simulations for shocked pentaerythritol tetranitrate single crystals. Winey, J. M.; Gupta, Y. M. // Journal of Applied Physics;Jun2010, Vol. 107 Issue 10, p103505 

    An anisotropic continuum material model was developed to describe the thermomechanical response of unreacted pentaerythritol tetranitrate (PETN) single crystals to shock wave loading. Using this model, which incorporates nonlinear elasticity and crystal plasticity in a thermodynamically...

  • Supercritical shear in shocked pentaerythritol tetranitrate. Dick, J.J. // Applied Physics Letters;5/18/1992, Vol. 60 Issue 20, p2494 

    Demonstrates the supercritical shear in molecular crystal pentaerythritol tetranitrate (PETN). Factor attributed to the occurrence of the supercritical shear; Estimate of the PETN theoretical strength; Mechanism involved for shock initiation of detonation in the explosive.

  • Atomic Mixing in Metals Under Shear Deformation. Vo, Nhon; Zhou, Jian; Ashkenazy, Yinon; Schwen, Daniel; Averback, Robert; Bellon, Pascal // JOM: The Journal of The Minerals, Metals & Materials Society (TM;Mar2013, Vol. 65 Issue 3, p382 

    The fundamental processes of shear-induced chemical mixing in heterogeneous Cu-based alloy systems have been studied by molecular dynamics computer simulations. These simulations reveal that two very disparate mechanisms operate depending on whether or not the two phases are coherent. For the...

  • Unilateral interactions in granular packings: a model for the anisotropy modulus. Shaebani, M.; Boberski, Jens; Wolf, Dietrich // Granular Matter;Apr2012, Vol. 14 Issue 2, p265 

    Unilateral interparticle interactions have an effect on the elastic response of granular materials due to the opening and closing of contacts during quasi-static shear deformations. A simplified model is presented, for which constitutive relations can be derived. For biaxial deformations the...

  • Kinetic theory and simulation of collisionless tearing in bifurcated current sheets. Matsui, Tatsuki; Daughton, William // Physics of Plasmas;Jan2008, Vol. 15 Issue 1, p012901 

    Observations from the Earth’s geomagnetic tail have established that the current sheet is often bifurcated with two peaks in the current density. These so-called bifurcated current sheets have also been reported in a variety of simulations and often occur in conjunction with significant...

  • Nonanalyticity of magnetization curve for Dzialoshinsky–Moriya antiferromagnet: LaMnO3 as a model magnet. Bolzoni, F.; Cabassi, R. // Journal of Applied Physics;Mar2008, Vol. 103 Issue 6, p063905 

    An extensive study of the energy expression for an antiferromagnetic system with antisymmetric Dzialoshinsky–Moriya (DM) interaction and uniaxial magnetocrystalline anisotropy is presented and the main features are shown as a function of magnetic field H applied along the different...

  • Microstructure Evolution Anisotropy of Extruded 7075 Aluminum Alloy. Yongbiao YANG; ZHANG zhi-min; WANG qiang // Advances in Information Sciences & Service Sciences;Apr2013, Vol. 5 Issue 8, p71 

    Compression tests were carried out at 0°, 45°and 90° to the axis direction of the extrude 7075 aluminum bar using GLEEBLE-1500 thermal simulation machine. Optical microscopy were used for microstructure characterization. The results shows that the as received extruded 7075 aluminum bar...

  • Unified soil behavior of interface shear test and direct shear test under the influence of lower moving boundaries. Wang, Jianfeng; Jiang, Mingjing // Granular Matter;Oct2011, Vol. 13 Issue 5, p631 

    Based on a detailed analysis of DEM simulation data,this paper provides new insights into the effects of boundary surface topography on the mobilized stress ratio and stress-displacement behavior in the interface shear test and the direct shear test. The soil mechanics observed in the two types...

  • Stress Chains Formation under Shear of Concentrated Suspension. Lootens, Didier; Martys, Nicos S.; George, William; Satterfield, Steve; Hébraud, Pascal // AIP Conference Proceedings;7/7/2008, Vol. 1027 Issue 1, p677 

    Results comparing experiments on a model system of mono-disperse silica-particles with the numerical simulation of a highly concentrated suspension of spherical particles subject to a constant rate of strain are presented. Giant fluctuations of the shear stress and the first and second normal...

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