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Shock-Induced Chemistry: Molecular Dynamics and Coarse Grain Modeling

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Computational Approaches for Chemistry Under Extreme Conditions

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 28))

Abstract

The fast loading rates associated with shockwaves in solids make molecular dynamics (MD) a particularly well-suited tool for their study. This chapter focuses on recent methods to study shock-induced chemistry using all-atom reactive MD and coarse -grained simulations and their application. We describe insight on the formation of hot spots formed following the shock-induced collapse of pores and their transition to a deflagration wave in high energy density materials obtained from large-scale MD simulations using the reactive force field ReaxFF . Experimental validation of such simulations is critical to assess the predictive capabilities of these methods to describe new materials and show how to extract observables from the simulations that can be directly contrasted with experiments . Such direct comparisons are not just critical for validation but also contribute to the interpretation of the experimental results. We also describe coarse -grained simulations to study the possibility and effectiveness of shock-induced , endothermic , volume -collapsing reactions; these simulations quantify how the various characteristics of the chemical reactions attenuate the propagating shockwave and provide key information to experimentalists designing and synthesizing such materials.

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Authors and Affiliations

  1. School of Materials Engineering and Birck Nanotechnology Center, Purdue University, West Lafayette, IN, 47907, USA

    Md Mahbubul Islam & Alejandro Strachan

  2. Center for Nanoscale Materials, Argonne National Laboratory, Argonne, IL, 60439, USA

    Mathew Cherukara

  3. UES Inc., Dayton, Ohio, 45433, USA

    Edwin Antillon

Authors
  1. Md Mahbubul Islam
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  2. Mathew Cherukara
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  3. Edwin Antillon
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  4. Alejandro Strachan
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Corresponding author

Correspondence to Alejandro Strachan .

Editor information

Editors and Affiliations

  1. Materials Science Division, Lawrence Livermore National Laboratory Materials Science Division, Livermore, CA, USA

    Nir Goldman

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Islam, M.M., Cherukara, M., Antillon, E., Strachan, A. (2019). Shock-Induced Chemistry: Molecular Dynamics and Coarse Grain Modeling. In: Goldman, N. (eds) Computational Approaches for Chemistry Under Extreme Conditions. Challenges and Advances in Computational Chemistry and Physics, vol 28. Springer, Cham. https://doi.org/10.1007/978-3-030-05600-1_8

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