Properties of energetic materials: United States Department of Energy (DOE) Accelerated Strategic Computing Initiative (ASCI) strategic alliances Page: 1 of 6
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United States Department of Energy (DOE)
Accelerated Strategic Computing Initiative (ASCI)
Properties of Energetic Materials R ECEIVED
JAN ? 1 1997
Thomas F. Adams (LANL)
The Accelerated Strategic Computing Initiative (ASCI) program is designed to provide the
computational resources which are required to provide a simulation based approach to the
Science Based Stockpile Stewardship (SBSS) program. The capability to predict the
properties of energetic materials is one of the areas of interest to the US Department of
Energy's (DOE) ASCI program. This capability will support computational assessments of
the safety and reliability of systems containing explosives and other energetic materials
subjected to normal and abnormal environments.
Several research elements related to energetic material properties are described in more
detail below. They are: (A) calculation of decomposition rates, (B) molecular potential
functions, (C) physical properties and transport coefficients, (D) molecular energization
mechanisms, (E) fracture/failure of energetic material crystals, (F) grain-grain and grain-
binder interactions, and (G) aging effects in energetic materials. These elements have in
common the need to develop computational methods that have a strong foundation in basic
physical principles. They will generally have to be implemented to run efficiently on
advanced parallel computing platforms to achieve sufficient accuracy.
A. Calculation of decomposition rates
Energetic materials, by their very nature, are metastable and will decompose at varying
rates under all conditions. For an ideal detonation, the chemical energy alone determines all
the detonation conditions. Real explosives and energetic materials are not ideal. Their
behavior is controlled by thermal chemistry. Reactive effects change all the properties of
these materials, so we must understand the properties not just for the pristine state, but also
as the reactions occur.
Quantum calculations of intramolecular potential energy surfaces are used to determine the
reaction pathways. Molecular dynamics approaches are then used to describe how the
condensed system modifies the rates associated with these pathways. Such calculations are
widely done now for gas phase reactions. Determining the effect of the condensed state on
the rates is the challenge.
B. Molecular potential functions
Molecular potential functions form the foundation for predicting the properties of energetic
material systems. Simple (or fairly simple), transferable potential-energy functions
parameterized for explosive and energetic molecules over a wide range of conditions are
fundamental to modeling activities for weapons performance, safety, reliability, and
renewal/manufacturing. Prediction of the performance of energetic materials during and
after detonation necessitates interaction potentials accurate over a wide range of pressures.
Modeling the response of energetic materials in a fire following a crash requires models
applicable at extremely high temperatures. Predicting the impact of age n rf c ._
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Adams, T.F. Properties of energetic materials: United States Department of Energy (DOE) Accelerated Strategic Computing Initiative (ASCI) strategic alliances, report, January 1, 1997; New Mexico. (digital.library.unt.edu/ark:/67531/metadc680642/m1/1/: accessed August 15, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.