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A. White, F.J. Zerilli and H.D. Jones- Ab Initio Calculation of Intermolecular Potential Parameters for Gaseous Decomposition Products of Energetic Materials

A. White, F.J. Zerilli and H.D. Jones- Ab Initio Calculation of Intermolecular Potential Parameters for Gaseous Decomposition Products of Energetic Materials

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Ab Initio
Calculation of Intermolecular PotentialParameters for Gaseous Decomposition Products ofEnergetic Materials
A. White
a
, F.J. Zerilli
b
and H.D. Jones
b
a
Weapons Systems DivisionAeronautical and Maritime Research Laboratory
b
Energetic Materials Research and Technology DepartmentNaval Surface Warfare Center - Indian Head DivisionIndian Head, MD 20640-5035, USADSTO-TR-1016
ABSTRACT
1.
 
This document describes the results obtained using two methods for
ab initio
calculation of intermolecular potential parameters for gaseous decomposition productsof energetic materials: a Multipole Expansion method, suitable for axially symmetricmolecules, and a Monte Carlo method, which can be used to obtain temperaturedependent average potential energy parameters for any molecule.
RELEASE LIMITATION
Approved for public release
 
Published byDSTO Aeronautical and Maritime Research LaboratoryPO Box 4331Melbourne Victoria 3001 AustraliaTelephone: (03) 9626 7000Fax: (03) 9626 7999© Commonwealth of Australia 2000AR-011-531August 2000
APPROVED FOR PUBLIC RELEASE
 
Ab Initio
Calculation of Intermolecular PotentialParameters for Gaseous DecompositionProducts of Energetic Materials
Executive Summary
The weapons systems of the Australian Defence Force rely on energetic materials forrocket and projectile propulsion (propellants) and terminal effects (explosives). Inaddition to research aimed at decreasing energetic material sensitivity for greatersafety, improvements in performance are also being sought for increased range andthrust control in propellants and for enhanced terminal effects in explosives.It is necessary to model the decomposition of energetic materials (combustion forpropellants and detonation for explosives) in order to gain a predictive capability forthe performance of existing and potential energetic materials which may be utilised infuture weapons systems. The modelling of the decomposition processes involvessophisticated numerical models, which require equations of state describing propertiesof the decomposition products such as pressure, volume and internal energy. Thesedecomposition products are largely gases, which in the high pressure, hightemperature regime present during the combustion or detonation, are highly non-ideal.The non-ideal behaviour of gases is largely determined by the interactions betweenpairs of gas molecules which can be described as an intermolecular potential.Consequently, if we can obtain accurate estimates of the intermolecular potentialspresent, we can accurately model the decomposition of the energetic materials, leadingto accurate estimates of their performance and decomposition behaviour.Intermolecular potential parameters are generally obtained empirically by choosingthem to be consistent with experimental results. However, if the intermolecularpotentials can be obtained directly by computation, we can calculate their parametersindependently of experiments, which can then be used to validate the results ofexperiments and also to give a predictive capability for areas where experiments havenot, or can not, be conducted.
Ab initio
molecular orbital theory enables the calculationof molecular parameters, such as geometry and energy, using only approximations tothe Schrödinger equation, without requiring any experimental data or assumptionsfrom the system under study. The purpose of the current study was to attempt toobtain intermolecular potentials for gaseous products of energetic materialdecomposition for use in equations of state using only
ab initio
molecular orbitalcalculations
1
. It was found that these potentials can be calculated to a good degree ofaccuracy, giving valuable inputs for equations of state and allowing the subsequentcalculation of the performance of energetic materials. 
1
The work presented in this document was commenced while Dr Alex White was on LongTerm Attachment to the Naval Surface Warfare Center, Indian Head, Maryland andsubsequently completed after his return to DSTO Salisbury.

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