Research Abstracts Online
January 2009 - March 2010
University of Minnesota Morris
Division of Science and Mathematics
PI: Sylke Boyd
Structural and Vibrational Behavior of Voids in RDX Crystals
Detonation initiation in the high-energetic explosive RDX is associated with the presence of voids in the crystalline matrix. This computer model explores the energetic, structural, and vibrational properties of larger voids within the crystal with the goal to find mechanisms for energy transfer from intermolecular to intramolecular degrees of freedom in this material. The model uses a 5000-particle system in periodic boundary conditions and under influence of a molecular mechanics force field for all calculations. Programs are Fortran-based and are being used on MSI’s Blade machine.