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

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BKW EOS: History of Modifications and Further Improvement of Accuracy with Temperature‐Dependent Covolumes of Polar Molecules

“…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.…”

Properties and Promise of Catenated Nitrogen Systems As High-Energy-Density Materials

“…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.…”

“…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.…”

Equation of State of Detonation Products Based on Exponential‐6 Potential Model and Analytical Representation of the Excess Helmholtz Free Energy

“…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].…”