First-principles thermodynamics of energetic materials

Landerville, Aaron; Conroy, Michael; Lin, You Sheng; Budzevich, Mikalai M.; White, C. T.; Oleynik, Ivan

doi:10.1063/1.3686495

Cited by 5 publications

(6 citation statements)

References 9 publications

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“…[1][2][3][4][5] The former state is typically an organic crystal or liquid at standard conditions bound by dispersion forces. [6][7][8] The latter state is generally a supercritical fluid of small molecules (e.g., H 2 O, CO, CO 2 , N 2 ). [1][2][3][4][5] A qualitative graphic depicting the detonation of pentaerythritol tetranitrate (PETN) from its molecular crystalline form to supercritical products is shown in Fig.…”

Section: Introductionmentioning

confidence: 99%

“…Many studies have shown that DFT has great predictive capability. [6][7][8]11 Inclusion of dispersion interactions is generally necessary for condensed phase calculations to properly capture the cohesive energy. Posthoc DFT corrective interactions, like the Grimme D2 a) Electronic mail: rjadrich@lanl.gov b) Electronic mail: jal@lanl.gov FIG.…”

Section: Introductionmentioning

confidence: 99%

“…[6][7][8]11 Successes of dispersion corrected DFT (often termed DFT-D) include the accurate prediction of crystal cell parameters (and thus density), equation of state, and even vibrational modes. [6][7][8]11 Accurate prediction of vibrational modes (phonons), 14,15 is critical to accounting for the zero-point energy 14,15 missed in a standard ab initio simulation where nuclei are propagated classically. [6][7][8]11,15 Quantum corrections can be important near the standard state (298 K and 1 bar), which unreacted HEs often are.…”

Section: Introductionmentioning

confidence: 99%

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First principles reactive simulation for equation of state prediction

Jadrich,

Ticknor,

Leiding

2021

Preprint

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The high cost of density functional theory has hitherto limited the ab initio prediction of equation of state (EOS). In this article, we employ a combination of large scale computing, advanced simulation techniques, and smart data science strategies to provide an unprecedented, ab initio performance analysis of the high explosive pentaerythritol tetranitrate (PETN). Comparison to both experiment and thermochemical predictions reveals important quantitative limitations of DFT for EOS prediction, and thus the assessment high explosives. In particular, we find DFT predicts the energy of PETN detonation products to be systematically too high relative to the unreacted neat crystalline material, resulting in suppression of the detonation velocity, pressure, and temperature at the Chapman-Jouguet (CJ) state. The energetic bias can be partially accounted for by high level electronic structure calculations of the product molecules. We also demonstrate a modeling strategy for mapping chemical composition across a wide parameter space with limited numerical data, the results of which suggest additional molecular species to consider in thermochemical modeling.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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First principles reactive simulation for equation of state prediction

Jadrich,

Ticknor,

Leiding

2021

Preprint

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“…Следовательно, знание структурных Поскольку перхлораты содержат молекулярные ком-плексы (перхлорат-анионы, NH 4 -катионы), важным яв-ляется учет слабого межмолекулярного взаимодействия Ван-Дер-Ваальса. Для этого обменно-корреляционный функционал должен быть скорректирован для описа-ния слабых межмолекулярных взаимодействий [28][29][30][31][32][33][34][35]. Так, в [28][29][30] установлено, что кристаллическая струк-тура хлората калия и нитратов щелочных металлов описывается таким скорректированным функционалом DFT-D [36] значительно лучше по сравнению с LDA и GGA [37].…”

Section: Introductionunclassified

Влияние давления на структуру и электронные свойства LiClO-=SUB=-4-=/SUB=-, NaClO-=SUB=-4-=/SUB=-, KClO-=SUB=-4-=/SUB=-, NH-=SUB=-4-=/SUB=-ClO-=SUB=-4-=/SUB=-

Korabel’nikov¹,

Журавлев²

2017

Физика Твердого Тела

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Влияние давления на структурные и электронные свойства перхлоратов лития, натрия, калия и аммония исследовано в рамках теории функционала плотности с учетом дисперсионного взаимодействия Ван-дер-Ваальса. Вычислены барические зависимости геометрических параметров, ширин запрещенных зон, плотностей состояний, зарядовых распределений, атомных зарядов. Установлено, что сжимаемость перхлоратов анизотропная, что связано с различием параметров решетки и природы межатомных связей. Под давлением катион аммония поворачивается вокруг оси b на угол ∼ 9 • . Ширины запрещенных зон перхлоратов составляют ∼ 4.5−4.7 eV и с давлением увеличиваются.

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“…Energetic materials are a class of material with high amount of stored chemical energy that can be released 1. If initiated by various external stimuli (impact, electric discharge, heat), energetic materials can undergo decomposition reactions, leading to the sudden release of large amount of energy, usually accompanied by the production of light, heat, sound and pressure 2,3.…”

Section: Introductionmentioning

confidence: 99%

Structure‐Activity Relationship Analysis of the Thermal Stabilities of Nitroaromatic Compounds Following Different Decomposition Mechanisms

Li¹,

Liu²,

Huo³

et al. 2013

Molecular Informatics

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The decomposition behavior of energetic materials is very important for the safety problems concerning their production, transportation, use and storage, because molecular decomposition is intimately connected to their explosive properties. Nitroaromatic compounds, particularly nitrobenzene derivatives, are often considered as prototypical energetic molecules, and some of them are commonly used as high explosives. Quantitative structure-activity relationship (QSAR) represents a potential tool for predicting the thermal stability properties of energetic materials. But it is reported that constructing general reliable models to predict their stability and their potential explosive properties is a very difficult task. In this work, we make our efforts to investigate the relationship between the molecular structures and corresponding thermal stabilities of 77 nitrobenzene derivatives with various substituent functional groups (in ortho, meta and/or para positions). The proposed best MLR model, developed by the new software QSARINS, based on Genetic Algorithm for variable selection and with various validation tools, is robust, stable and predictive with R(2) of 0.86, QLOO (2) of 0.79 and CCC of 0.90. The results indicated that, though difficult, it is possible to build predictive, externally validated QSAR models to estimate the thermal stability of nitroaromatic compounds.

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First-principles thermodynamics of energetic materials

Cited by 5 publications

References 9 publications

First principles reactive simulation for equation of state prediction

First principles reactive simulation for equation of state prediction

Влияние давления на структуру и электронные свойства LiClO-=SUB=-4-=/SUB=-, NaClO-=SUB=-4-=/SUB=-, KClO-=SUB=-4-=/SUB=-, NH-=SUB=-4-=/SUB=-ClO-=SUB=-4-=/SUB=-

Structure‐Activity Relationship Analysis of the Thermal Stabilities of Nitroaromatic Compounds Following Different Decomposition Mechanisms

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