Research output software for energetic materials based on observational modelling 2.1 (RoseBoom2.1©)

Wahler, Sabrina; Klapoetke, Thomas M.

doi:10.1039/d2ma00502f

Cited by 9 publications

(6 citation statements)

References 17 publications

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“…In addition, based on the empirical EXPLO5 program, the predicted detonation velocity and detonation pressure for FOX-7 are 8613 m/s and 31.6 GPa, respectively, at an ambient density of 1.845 g/cm 3 . These are much better than the predicted detonation velocity of 8499 m/s and the detonation pressure of 26.7 GPa for FOX-7-T at an unrealistically high density of 1.83 g/cm 3 (the experimental density at ambient conditions 21 is 1.69 g/cm 3 and the calculated density using the Keshavarz equation implemented in the new RoseBoom code 22 is 1.659 g/cm 3 ). Therefore, the detonation performance of FOX-7-T under ambient conditions is expected to be much lower than that of FOX-7.…”

Section: Introductionmentioning

confidence: 71%

Detonation Performance of Insensitive Nitrogen-Rich Nitroenamine Energetic Materials Predicted from First-Principles Reactive Molecular Dynamics Simulations

Guo,

Wei,

Zybin

et al. 2024

JACS Au

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Because of the excellent combination of high detonation and low sensitivity properties of the 1,1-diamino-2,2dinitroethylene (FOX-7) energetic material (EM), it is useful to explore new energetic derivatives that start with the FOX-7 structure. However, most such derivatives are highly sensitive, making them unsuitable for EM applications. An exception is the new nitroenamine EM, 1,1-diamino-2-tetrazole-2-nitroethene (FOX-7-T) (synthesized by replacing a nitro group with a tetrazole ring), which exhibits good stability. Unfortunately, FOX-7-T shows an unexpected much lower detonation performance than FOX-7, despite its higher nitrogen content. To achieve an atomistic understanding of the insensitivity and detonation performance of FOX-7 and FOX-7-T, we carried out reactive molecular dynamics (RxMD) using the ReaxFF reactive force field and combined quantum mechanics MD (QM-MD). We found that the functional group plays a significant role in the initial decomposition reaction. For FOX-7, the initial decomposition involves only simple hydrogen transfer reactions at high temperature, whereas for FOX-7-T, the initial reaction begins at much lower temperature with a tetrazole ring breaking to form N 2 , followed by many subsequent reactions. Our first-principles-based simulations predicted that FOX-7-T has 34% lower CJ pressure, 15% lower detonation velocity, and 45% lower CJ temperature than FOX-7. This is partly because a larger portion of the FOX-7-T mass gets trapped into condensed phase carbon clusters at the CJ point, suppressing generation of gaseous CO 2 and N 2 final products, leading to reduced energy delivery. Our findings suggest that the oxygen balance is an important factor to be considered in the design of the next generation of high-nitrogen-containing EMs.

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Section: Introductionmentioning

confidence: 71%

Detonation Performance of Insensitive Nitrogen-Rich Nitroenamine Energetic Materials Predicted from First-Principles Reactive Molecular Dynamics Simulations

Guo,

Wei,

Zybin

et al. 2024

JACS Au

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“…Since the ∆ f H °(s) value for this acid is not known, the ∆ f H °(g) was calculated for H2C2N10 at CBS-4M (+935 kJ•mol −1 ) or CBS-QB3 (+929 kJ•mol −1 ) levels of theory and converted to the ∆ f H °(s) value by subtraction of the value of ∆ H °. The ∆ H ° value for H2C2N10 used was either approximated as being the same as the value estimated for the similar acid of the TKX-50 dianion (129 kJ•mol −1 ) [7], estimated using the empirical approach reported previously in the literature (98 kJ•mol −1 ) [29], or estimated using the empirical approach implemented in the RoseBoom © program (103.3 kJ•mol −1 ) [30]. Since the base undergoes double protonation in Equation ( 12), the value for ∆ r H has to be included twice in Equation ( 13).…”

Section: Computational Results For Gztmentioning

confidence: 99%

“…[24][25][26][27][28]) were used preferentially over calculated values. For values of • values were not available, they were estimated using either the empirical method reported in the literature [29] or using the RoseBoom2.1 © program [30].…”

Section: Computational Workmentioning

confidence: 99%

“…• and ∆ vap H • values which had not been previously experimentally determined and reported in the literature, these values were calculated using either the empirical method reported in the literature [29] or using the RoseBoom2.1 © program [30], where ∆ trs H…”

Section: Computational Workmentioning

confidence: 99%

“…• (s) of GZT purely as a salt, in the second step, the ∆ f H • were available, these values were estimated using either the empirical approach previously reported in the literature [29], or using the RoseBoom © program [30]. In this step, the value for ∆ r H is not required.…”

Section: (H2n)2c=nh(s) + H2c2n10(s)mentioning

confidence: 99%

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Enthalpy of Formation of the Nitrogen-Rich Salt Guanidinium 5,5′-Azotetrazolate (GZT) and a Simple Approach for Estimating the Enthalpy of Formation of Energetic C, H, N, O Salts

Silva,

León,

Ribeiro da Silva

et al. 2023

Thermo

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The discrepancy between the calculated (CBS-4M/Jenkins) and experimentally determined enthalpies of formation recently reported for the 2:1 salt TKX-50 raised the important question of whether the enthalpies of formation of other 2:1 C, H, N, O salts calculated using the CBS-4M/Jenkins method are reliable values. The standard (p° = 0.1 MPa) enthalpy of formation of crystalline guanidinium 5,5′-azotetrazolate (GZT) (453.6 ± 3.2 kJ/mol) was determined experimentally using static-bomb combustion calorimetry and was found to be in good agreement with the literature’s values. However, using the CBS-4M/Jenkins method, the calculated enthalpy of formation of GZT was again in poor agreement with the experimentally determined value. The method we used recently to calculate the enthalpy of formation of TKX-50, based on the calculation of the heat of formation of the salt and of the corresponding neutral adduct, was then applied to GZT and provided excellent agreement with the experimentally determined value. Finally, in order to validate the findings, this method was also applied to predict the enthalpy of formation of a range of 1:1 and 2:1 salts (M+X− and (M+)2X2− salts, respectively), and the values obtained were comparable to experimentally determined values. The agreement using this approach was generally very good for both 1:1 and 2:1 salts; therefore, this approach provides a simple and reliable method which can be applied to calculate the enthalpy of formation of energetic C, H, N, O salts with much greater accuracy than the current, commonly used method.

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Reparametrizing Joback's Group Additivity Theory – Thermochemical Building Blocks for Targeted Design of New Compounds

Wahler

2024

Propellants Explo Pyrotec

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This study aims to investigate if complex machine‐learning models are required to predict certain properties of materials, or if simple linear regression models also give sufficiently accurate predictions of thermochemical properties and density. An in‐depth analysis of Joback's method in combination with statistical models, and the density predictions by Holden, Keshavarz, and Bondarchuk are made. Updated Group increment tables for Joback's method are provided. The ‘Parametrization of Empirical Approximations using Statistical Methods’ (PEAS) is intended to evaluate if it could be better to resort to simpler methods in certain cases. Additionally, a data set analysis tool named “Group Extraction Analysis Tool for Deviations in approximating numerical modeling errors” (Great Dane©) is presented.

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Research output software for energetic materials based on observational modelling 2.1 (RoseBoom2.1©)

Abstract: There is huge scope for the implementation of sustainable methods in the research of new energetic materials and there are a number of ways this can be achieved. With the...

Cited by 9 publications

References 17 publications

Detonation Performance of Insensitive Nitrogen-Rich Nitroenamine Energetic Materials Predicted from First-Principles Reactive Molecular Dynamics Simulations

Detonation Performance of Insensitive Nitrogen-Rich Nitroenamine Energetic Materials Predicted from First-Principles Reactive Molecular Dynamics Simulations

Enthalpy of Formation of the Nitrogen-Rich Salt Guanidinium 5,5′-Azotetrazolate (GZT) and a Simple Approach for Estimating the Enthalpy of Formation of Energetic C, H, N, O Salts

Reparametrizing Joback's Group Additivity Theory – Thermochemical Building Blocks for Targeted Design of New Compounds

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