Development of Coarse-grain methodologies to simulate mechanical deformation in energetic material crystals
Abstract
This proposal requests support to develop coarse-grain modeling capabilities that can account for molecular conformational transitions. The applications of such capabilities will provide fundamental knowledge and understanding of the effects of microstructure on the dynamic response of energetic material composites. These capabilities will also be used as part of an ARL effort to develop a multi-scale approach linking coarse-grain models to engineering and continuum models. The capabilities will be demonstrated on the confo1mational transitions of the energetic material, hexahydro-1,3,5-trinitro-s-triazine, commonly known as RDX. Initially, the gas-phase behavior will be considered, where both the coarse-grain models and the kinetic models can be readily determined. After which, the technique will be applied to the condensed phase behavior of RDX.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Jan 12, 2017
- Source ID
- W911NF1610566
Entities
People
- Martin Lísal
Organizations
- Army Contracting Command
- Jan Evangelista Purkyně University in Ústí nad Labem
- United States Army