Properties of Erythritol Tetranitrate from Molecular Dynamics Simulation.

Abstract

The nonpolarizable force field for alkyl nitrates developed by Borodin et al. [J. Phys. Chem. B, 2008, 112, 734-742] has been employed to calculate selected properties of crystalline and liquid erythritol tetranitrate (ETN). The set of partial charges proposed by Borodin for pentaerythritol tetranitrate (PETN) was used except for a small correction to the H atom charges to ensure charge neutrality owing to the absence of the neopentyl carbon in ETN. The force field was used to compute the isothermal compression curve, lattice parameters, heat capacity, thermal expansivity, single crystal elastic constants, and Gruneisen parameters of crystalline ETN. The density- and temperature-dependent viscosities of liquid ETN are also reported. We anticipate that these data will be of some utility to the development of equations of state and thermomechanical models for ETN.