1995
DOI: 10.2172/61699
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Accurate determination of pair potentials for a C{sub w}H{sub x}N{sub y}O{sub z} system of molecules: A semiempirical method

Abstract: This document was prepared +I an account of work sponsored by an agency of the United States Covemment Neither the United States Government nor the University of GWxnia nor any of t h e i r employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or proccas disclased, or represents that its use would not infringe privately owned rights. Reference herein to any specific c o m e r a d … Show more

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Cited by 5 publications
(7 citation statements)
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“…It should be mentioned that a similar issue was noticed by Ree [21,22] who used the theoretically based Exp-6 interaction potential equation to calculate detonation pressure. The author noticed that the accuracy in the potential energy of polar molecules (NH 3 , H 2 O, and HF) decreases as temperature decreases.…”
Section: Temperature-dependent Covolumes Of Polar Moleculesmentioning
confidence: 66%
“…It should be mentioned that a similar issue was noticed by Ree [21,22] who used the theoretically based Exp-6 interaction potential equation to calculate detonation pressure. The author noticed that the accuracy in the potential energy of polar molecules (NH 3 , H 2 O, and HF) decreases as temperature decreases.…”
Section: Temperature-dependent Covolumes Of Polar Moleculesmentioning
confidence: 66%
“…Its high physical density of 1.985 g/mL contributes to its large VoD of 9340 m/s and a resulting high detonation pressure of 340 kbar: higher than even RDX or HMX. 84 It is shock and friction insensitive. While the synthesis of HNB has been successful and its explosive properties ideal, its light sensitivity essentially renders its use impracticable.…”
Section: N 0 -And N 1 -Based Energetic Materialsmentioning
confidence: 99%
“…HNB has remarkably good predicted detonation properties. Its high physical density of 1.985 g/mL contributes to its large VoD of 9340 m/s and a resulting high detonation pressure of 340 kbar: higher than even RDX or HMX . It is shock and friction insensitive.…”
Section: Introductionmentioning
confidence: 99%
“…A good agreement with the simulation data for the Exp-6 potential is obtained using: a) the MCRSR variational perturbation theory (Mansoori-Canfield-Rasaiah-Stell), b) the WCA hardsphere perturbation theory (Weeks-Chandler-Anderson) and the KLRR perturbation theory (Kang-Lee-Ree-Ree), and c) the HMSA integral equation for pair distribution function (Zerah and Hansen's hypernetted-mean spherical approx-imation) [8,13,17]. The MCRSR theory is implemented in CHEQ [18] and CARTE [14] codes, the KLRR theory is implemented in TDS code [11][12][13], while HMSA theory is implemented in Cheetah code [8].…”
Section: Introductionmentioning
confidence: 99%