Evaluating physical properties of the orthorhombic crystal phase of ammonium perchlorate using a Class II force field.

The applicability of an atomistic Class II force field to capture the properties of the orthorhombic crystal phase of ammonium perchlorate was investigated. Structural and dynamical behaviors including density, lattice parameters, bulk modulus, infrared spectrum, and rotational dynamics were calculated from the trajectories of molecular dynamics (MD) simulations. Properties calculated from MD were compared to available experimental data over a range of temperatures, including those significantly higher than the parameterization temperature of 10 K.