Performance Assessment of Some Isomers of Saturated Polycyclic Hydrocarbons for Use as Jet Fuels

Keshavarz, Mohammad Hossein; Monjezi, Khadijeh Hosseini; Esmailpour, Karim; Zamani, Mehdi

doi:10.1002/prep.201400079

Cited by 14 publications

(10 citation statements)

References 27 publications

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“…The M06‐2X functional is a modern hybrid density functional on top of meta‐GGAs. It has been shown to be superior for the description of non‐covalent interactions, which is of great significance for a good description of PSHs. Indeed, M06‐2X significantly improves over B3LYP as shown in Tables and .…”

Section: Resultsmentioning

confidence: 99%

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Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the XYG3 type of doubly hybrid functionals

Zhang

2018

J Comput Chem

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Polycyclic saturated hydrocarbons (PSHs) are attractive candidates as hydrocarbon propellants. To assess their potential values, one of the key factors is to determine their energy contents, such as to calculate their heats of formation (HOF). In this work, we have calculated HOFs for a set of 36 PSHs including exo-Tricyclo[5.2.1.0 (2,6) ] decane, the principal component of the high-energy density hydrocarbon fuel commonly identified as JP-10. The results from B3LYP, B3LYP-D3BJ, M06-2X, B2PLYP, B2PLYP-D3BJ, and the XYG3 type of doubly hybrid (xDH) functionals are presented. It is demonstrated here that the xDH functionals yield accurate HOFs in good agreement with those from experiments or the G4 theory. In particular, XYGJ-OS, a low scaling xDH functional, is shown to hold the promise for accurate prediction of HOFs for PSHs of larger sizes.

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Section: Resultsmentioning

confidence: 99%

“…), which contains three fused five‐membered rings. It has been anticipated that the energy characteristics of the hydrocarbon propellants can be further enhanced by introducing fused or caged hydrocarbons containing three‐ and four‐membered rings . This necessitates accurate calculations of HOFs for PSHs.…”

Section: Introductionmentioning

confidence: 99%

Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the XYG3 type of doubly hybrid functionals

Zhang

2018

J Comput Chem

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“…The multiple linear regression method [29] was used to find the optimized model as: give increasing and decreasing functions in the triazolium-based EISs, respectively. For the design of high detonation or combustion performance compounds, it is desirable to choose those materials with high positive heats of formation [3,[5][6][7][8][9][10]30]. Coefficients in Equation 1 show the contributions of the different variables for obtaining a high heat content in triazolium-based EISs.…”

Section: Deriving the New Modelmentioning

confidence: 99%

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

Jafari¹,

Davtalab²,

Keshavarz³

et al. 2018

Cent. Eur. J. Energ. Mater.

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A novel method is introduced for the reliable prediction of the condensed phase (solid or liquid) heat of formation (Δf H θ (c)) of triazolium-based energetic ionic salts (EISs) at 298.15 K. It is based on the influence of some specific elemental compositions of cations and anions as additive parts. Two correcting functions, as non-additive quantities, are also used to adjust the first part. The coefficients of the specific elemental compositions of cations and anions in the new correlation, with a negative sign as well as a negative correcting function in the triazolium-based EISs, can decrease the value of Δf H θ (c) for the corresponding EISs. The reported Δf H θ (c) values of 57 different triazolium-based EISs were used to derive the new model. For 34 triazolium-based EISs, where the outputs of quantum mechanical methods were available, the Root Mean Squared Error (RMSE) of the new model was 156.0 kJ/mol. Meanwhile, the RMSE of complicated quantum mechanical methods is very large, i.e. 298.0 kJ/mol. The high reliability of the new model was also confirmed for a further 5 complex triazolium-based EISs as compared to the results of quantum mechanical calculations.

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“…The condensed phase heat of formation [D f H8(c)] of an energetic compound at 298.15 K. It is an essential input pa- 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 rameter to assess performance properties of explosives and propellants such as heat of detonation [29] and power [30]. Higher positive value of D f H8(c) provides higher heat of combustion [31] and energy level of the molecule [32] as well as higher released energy upon detonation and detonation temperature [5,33,34]. For high nitrogen content energetic compounds with general formula C a H b N c O d , it was found that the optimized correlation can be given as [35]: where D f H8(c) is in kJ mol À1 ; IF and DF are two variables the presence of amino groups (ÀNH 2 ) contributes in DF can reduce the value of D f H8(c).…”

Section: Condensed Phase Heat Of Formationmentioning

confidence: 99%

Introducing Novel Tetrazole Derivatives as High Performance Energetic Compounds for Confined Explosion and as Oxidizer in Solid Propellants

Keshavarz

Abadi

Esmaeilpour

et al. 2017

Propellants Explo Pyrotec

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This paper introduces five novel high-nitrogen content (N > 50%) tetrazole derivatives with desirable physicothermal properties, high detonation and combustion performance as well as suitable sensitivities with respect to external stimuli electric spark and heat. Suitable density functional theory (DFT) and empirical methods were used to predict their crystal density, melting point, condensed phase heat of formation, enthalpy of fusion, Gibbs free energy of formation, velocity of detonation, detonation pres-sure, Gurney velocity, heat of detonation, power (strength), brisance, impact sensitivity, electric spark sensitivity, heat sensitivity and specific impulse. Two compounds 5,5'-[(1Z,5Z)-3,4-dinitrohexaaza-1,5-diene-1,6-diyl]bis(1-nitro-1Htetrazole) and 3,3',7,7'-tetranitro-3,3a,3',3'a-tetrahydro-7H,7'H-6,6'-bitetrazolo [1,5-e]pentazine as compared to the other new derivatives can be introduced as high performance explosives for confined explosion and oxidizers in solid propellants.Keywords: Tetrazole derivative · High-nitrogen content material · High performance · Physicothermal property 2 Materials and Methods For prediction of crystalline densities of the new compounds 1 to 5, a new method on the basis of DFT at the B3LYP/6-31G(d,p) with the Gaussian program package was used [22,23]. The best available new and reliable empirical [a] M.

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Performance Assessment of Some Isomers of Saturated Polycyclic Hydrocarbons for Use as Jet Fuels

Cited by 14 publications

References 27 publications

Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the XYG3 type of doubly hybrid functionals

Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the XYG3 type of doubly hybrid functionals

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

Introducing Novel Tetrazole Derivatives as High Performance Energetic Compounds for Confined Explosion and as Oxidizer in Solid Propellants

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