Molecular dynamics (MD) is a widely used atomistic simulation method due to the detailed information it can provide, often with a relatively small computational investment. The most distinguishing attribute of MD among molecular simulation methods is that it provides a means to monitor the time evolution of a system of particles (usually atoms) in phase space, thus allowing for an atomic-level view of the dynamics of a material in a given equilibrium or nonequilibrium thermodynamic state. This is particularly appealing for those in the energetic materials (EM) community since such a detailed description could reveal the fundamental mechanisms controlling the initiation of an energetic material to detonation, a phenomenon for which direct experimental measurement is in short Superscriptply due to the small time and spatial scales involved and the accompanying large rates of chemical energy release. MD is not affected by any of these factors; rather, its main limitations are the description of interatomic interactions (potential energy functions) used in the simulations and the viability of using classical mechanics to study molecular-scale phenomena. MD is receiving increased use in condensed-phase EM research as interaction potentials emerge that “realistically” describe the chemistry associated with initiation of an EM. However, MD is not limited to studying nonequilibrium dynamic events only; it has proven to be extremely useful for predicting thermodynamic equilibrium properties in the condensed phase.
Often a complete mapping of the equation of state (EOS) or the shock Hugoniot locus for an EM is extremely difficult to accomplish using traditional experimental methods of diamond anvil cells or shock waves [1–3]. Further, off-Hugoniot data can be measured only through the use of specialized equipment designed to study quasi-isentropic compression or using multiple-shock methods in which experimental and analytic uncertainties multiply quickly [4, 5]. MD simulations of any of these states, on the other hand, are straightforward and can readily provide a description of the EM under conditions not amenable to experimentation. Note that in many cases, particularly ones involving dynamic phenomena, the comparison between macroscopic and atomic-based results can be complicated due to the effects of finite simulation domains or slow relaxation phenomena. However, recent increases in time and spatial resolution of experimental diagnostics such as computed microtomography [6, 7] and ultrafast dynamic ellipsometry of laser-driven shocks on thin-film samples [8], which can provide the entire shock Hugoniot based on stress-induced optical effects and low-strain particle motion within a single-shot experiment, enable measurements of properties on scales routinely accessible by molecular simulation methods.
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Rice, B.M., Sewell, T.D. (2009). Equilibrium Molecular Dynamics Simulations. In: Peiris, S.M., Piermarini, G.J. (eds) Static Compression of Energetic Materials. Shock Wave and High Pressure Phenomena. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-68151-9_7
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