Transport Properties of Liquid Pentaerythritol Tetranitrate (PETN) from Molecular Dynamics Simulations.

ABSTRACT: We have used molecular dynamics simulations to determine the transport properties of liquid pentaerythritol tetranitrate (PETN), an important energetic material. The density, ρ, self-diffusion coefficient, D, thermal conductivity, κ, and shear viscosity, μ, have been computed over pressures and temperatures relevant to the subshock regime (up to 1000 K and a few GPa), where PETN is known to melt prior to initiation. We find that the thermal conductivity κ(P, T) can be represented by a simple analytical function that fits the data points with very good accuracy, even beyond the subshock regime, up to 2000 K and 20 GPa. The self-diffusion coefficient, D, exhibits nonmonotonic behavior, with notably the temperature-independent prefactor decreasing by several orders

SUBMITTER: Perriot R 

PROVIDER: S-EPMC11613450 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature