Research Abstracts Online
January 2010 - March 2011
University of Minnesota Morris
Division of Science and Mathematics
PI: Sylke Boyd
Computational Study of Shock Energy Distribution in the Vicinity of a Void in Crystalline RDX
The goal of this study is to address the influence of voids in the crystal onto the sensitivity of the energetic material RDX. The mechanisms of detonation initiation are not well understood at this time. Voids may promote energy transfer from crystalline vibrational modes to intramolecular degrees of freedom, and thus facilitate bond-breaking processes.
This project has two parts. The first part is to analyze the vibrational eigen spectrum of well-relaxed voids. This is planned for two systems of different sizes. The computational requirements for this part involve large memory, long computation times, and large temporary disk storage.
The second part of the project is to study the distribution of the energy of a mechanical shock wave in a system of crystalline RDX, in particular in the vicinity of a void using molecular dynamics simulations based on a classical force field, including intra- and intermolecular degrees of freedom. This part of the project involves model runs of maximum two-day length with smaller memory and disk requirements.This project is the continuation of the RDX void investigation that was performed largely using MSI resources in 2009.
Matthew Kroonblawd, Undergraduate Student