molecular dynamics simulations*

Hexanitrohexaazaisowurtizane (CL-20) is a high-density nitramine compound with several known polymorphs. We're interested in using density functional theory (DFT) to predict the thermodynamic stabilities of various polymorphs at elevated temperatures and pressures. This presentation will describe DFT-based molecular dynamics simulations of temperature- and pressure-dependent lattice constants for the epsilon and zeta polymorphs and compare the results to available experimental data.