DocumentCode :
3291515
Title :
Potential Energy Surface Mapping of Energetic Materials Using Coupled Cluster Theory
Author :
Taylor, D.E.
Author_Institution :
US Army Res. Lab. (ARL), Aberdeen Proving Ground, MD, USA
fYear :
2010
fDate :
14-17 June 2010
Firstpage :
263
Lastpage :
268
Abstract :
1,1-diamino-2,2-dinitroethylene (Fox-7) has proven to be a promising energetic material due to its low shock sensitivity and high thermal stability, and has been the subject of several Department of Defense (DoD) theoretical investigations employing Hartree-Fock and density functional theory. However, it is well-known that many energetic crystals have a significant binding contribution resulting from dispersion, a phenomena that is not accurately described by computational methods that are not explicitly correlated. This paper details the use of a state-of-the art quantum chemistry method, coupled-cluster theory, to compute a six-dimensional, dimer potential energy surface of the Fox-7 energetic molecule, which will be used to develop a pair potential for use in molecular dynamics simulations. In addition, a dimer potential energy function determined using symmetry-adapted perturbation theory is described and molecular dynamics simulations using the fitted potential are presented.
Keywords :
coupled cluster calculations; explosives; molecular dynamics method; organic compounds; perturbation theory; potential energy functions; potential energy surfaces; 1,1-diamino-2,2-dinitroethylene; Hartree-Fock theory; coupled cluster theory; density functional theory; dimer potential energy function; energetic materials; energetic molecule; molecular dynamics simulations; quantum chemistry method; shock sensitivity; six-dimensional dimer potential energy surface; symmetry-adapted perturbation theory; thermal stability; Chemistry; Computational modeling; Force; Materials; Potential energy; US Department of Defense; Weapons;
fLanguage :
English
Publisher :
ieee
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
Type :
conf
DOI :
10.1109/HPCMP-UGC.2010.58
Filename :
6018002
Link To Document :
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