Title :
Environmental Fate and Transport of Energetic Materials: The Aqueous Environment
Author_Institution :
US Army Res. Lab. (ARL), Aberdeen Proving Ground, MD, USA
Abstract :
This project strives to improve our understanding of the environmental behavior of energetic materials (EM) in soil and water resources, to facilitate development of improved remediation strategies. The current work uses pseudo- potential DFT/Ab Initio Molecular Dynamics to study the interaction of traditional and model notional energetic materials in the aqueous environment. The aqueous behavior of RDX, FOX7, and 5-Aminotetrazole are compared and contrasted.
Keywords :
explosives; soil; water resources; 5-Aminotetrazole; FOX7; RDX; ab initio molecular dynamics; aqueous environment; energetic materials; environmental behavior; improved remediation strategies; pseudopotential DFT; soil; water resources; Algorithm design and analysis; Analytical models; Compounds; Distribution functions; Soil; Water;
Conference_Titel :
High Performance Computing Modernization Program Users Group Conference (HPCMP-UGC), 2010 DoD
Conference_Location :
Schaumburg, IL
Print_ISBN :
978-1-61284-986-7
DOI :
10.1109/HPCMP-UGC.2010.63
