scholarly journals Accurate Prediction of the Condensed Phase (Solid or Liquid) Heat of Formation of Triazolium-based Energetic Ionic Salts at 298.15 K

2018 ◽  
Vol 15 (3) ◽  
pp. 501-515 ◽  
Author(s):  
Mohammad Jafari ◽  
Mohammad Davtalab ◽  
Mohammad Keshavarz ◽  
Karim Esmaeilpour ◽  
Ali Mosaviazar ◽  
...  
Keyword(s):  
Condensed Phase ◽  
Heat Of Formation ◽  
Accurate Prediction ◽  
Ionic Salts ◽  
Liquid Heat

Size-independent neural networks based first-principles method for accurate prediction of heat of formation of fuels

2018 ◽  
Vol 148 (24) ◽  
pp. 241738 ◽  
Author(s):  
GuanYa Yang ◽  
Jiang Wu ◽  
ShuGuang Chen ◽  
WeiJun Zhou ◽  
Jian Sun ◽  
...  
Keyword(s):  
Neural Networks ◽  
First Principles ◽  
Heat Of Formation ◽  
Accurate Prediction ◽  
First Principles Method

scholarly journals Some nitrogen-rich heterocycles derivatives as potential explosives and propellants: A theoretical study

2016 ◽  
Vol 81 (6) ◽  
pp. 687-695
Author(s):  
Dany Frem
Keyword(s):  
Condensed Phase ◽  
Detonation Velocity ◽  
Energetic Materials ◽  
Theoretical Study ◽  
Specific Impulse ◽  
Heat Of Formation ◽  
Rocket Propellant ◽  
Crystal Density ◽  
Detonation Velocity And Pressure ◽  
Thermochemical Code

Four types of nitrogen-rich heterocycles substituted with -NO2, -NHNO2 and -C(NO2)3 explosophoric groups were explored as potential explosives and propellants materials. The calculated crystal density (?0)and the condensed phase heat of formation (?H?0f)for each of the twelve structures investigated shows that all these derivatives possess high (1.834-1.980 g cm-3)(?H?0f) and (605-2130 kJ kg-1) values. Interesting properties such as detonation velocity (D), pressure (P) and specific impulse (Isp) were calculated using the Kamlet-Jacobs method and ISPBKW thermochemical code. Detonation velocity and pressure in excess of 8.44 km s-1 and 32.87 GPa was obtained in all cases. Furthermore, trinitromethyl substituted derivatives shows performance exceeding that of HMX with an estimated D = 9.32-9.72 km s-1 and P = 40.61-43.82 GPa. Some -NO2 and -NHNO2 substituted derivatives were shown to be impact insensitive while retaining good detonation performance and thus are regarded as potential replacement for current RDX -based explosives. Finally, the calculated specific impulse (Isp between 248 and 270 s) of all investigated derivatives indicate that these energetic materials can be considered as possible ingredient in future rocket propellant compositions.

Calculation of Heat of Formation for Tensile Cyclic Molecules in Condensed Phase Using Electrostatic Potential and QSPR Schemes

2008 ◽  
Vol 26 (7) ◽  
pp. 1181-1190 ◽  
Author(s):  
Liang-Wei SHI ◽  
Jun-Hong ZHOU ◽  
Tao ZHANG ◽  
Qiang KANG ◽  
Min-Bo CHEN
Keyword(s):  
Condensed Phase ◽  
Electrostatic Potential ◽  
Heat Of Formation ◽  
Cyclic Molecules
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