Intermolecular Forces and Molecular Dynamics Simulation of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) Using Symmetry Adapted Perturbation Theory

Taylor, DeCarlos E.

doi:10.1021/jp4005289

Cited by 27 publications

(25 citation statements)

References 38 publications

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“…The vertically arranged red dots denote a set of Lagrangian tracer particles embedded in the sample for the purpose of generating the t-z diagrams and temperature time histories mentioned above. 45, www.pep.wiley-vch.de pore shapes, pressure, stress, and temperature fields over this range of flow conditions. For a head-to-head comparison, postprocessing of the MD and continuum results is necessary to juxtapose them meaningfully and on an equal footing.…”

Section: Methodsmentioning

confidence: 97%

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Tandem Molecular Dynamics and Continuum Studies of Shock‐Induced Pore Collapse in TATB

Zhao

Lee

Sewell

et al. 2020

Propellants Explo Pyrotec

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All‐atom molecular dynamics (MD) and Eulerian continuum simulations, performed using the LAMMPS and SCIMITAR3D codes, respectively, were used to study thermo‐mechanical aspects of the shock‐induced collapse of an initially cylindrical 50 nm diameter pore in single crystals of 1,3,5‐triamino‐2,4,6‐trinitrobenzene (TATB). Three impact speeds, 0.5 km s−1, 1.0 km s−1 and 2.0 km s−1, were used to generate the shocks. These impact conditions are expected to yield collapse mechanisms ranging from predominantly visco‐plastic to hydrodynamic. For the MD studies, three crystal orientations (relative to shock‐propagation direction) were examined that span the limiting cases with respect to the crystalline anisotropy in TATB. An isotropic constitutive model was used for the continuum simulations, thus crystal anisotropy is absent. The evolution of spatiotemporally resolved quantities during collapse is reported including local pressure, temperature, pore size and shape, and material flow. Multiple models for the melting curve and specific heat were studied. Within the isotropic elastic/perfectly plastic continuum framework and for the range of impact conditions studied, the specific heat and melting curve sub‐models are shown to have modest effects on the continuum hotspot predictions in the present inert calculation. Treating the MD predictions as ‘ground truth’, albeit with a classical rather than quantum‐like heat capacity, it is clear that – at a minimum – an extension of the constitutive model to account for crystal plasticity and anisotropic strength will be required for a high‐fidelity continuum description.

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Section: Methodsmentioning

confidence: 97%

“…The crystal is triclinic with two molecules per unit cell. The structure of the crystal is strongly anisotropic and this is reflected in pronounced anisotropy for many of the thermal [39][40][41][42][43][44][45][46][47][48][49][50], mechanical [51][52][53][54][55][56][57][58][59][60], and optical properties [61].…”

Section: Introductionmentioning

confidence: 99%

Tandem Molecular Dynamics and Continuum Studies of Shock‐Induced Pore Collapse in TATB

Zhao

Lee

Sewell

et al. 2020

Propellants Explo Pyrotec

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“…The additional difficulty is that TATB, like other energetic materials (see, for example, the recent work by Taylor 16 ), is a relatively "soft" material with elastic constants about a few GPa at zero pressure. It means that finding a minimum on the potential energy surface is quite complicated for such systems.…”

Section: A Determination Of Optimal Calculation Parametersmentioning

confidence: 99%

Investigation of the pressure dependent thermodynamic and elastic properties of 1,3,5-triamino-2,4,6-trinitrobenzene using dispersion corrected density functional theory

Rykounov

2015

Journal of Applied Physics

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Ab initio studies of 1,3,5,7-tetranitro-1,3,5,7-tetrazocine/1,3-dimethyl-2-imidazolidinone cocrystal under high pressure using dispersion corrected density functional theory Hydrostatic and uniaxial compression studies of 1,3,5-triamino-2,4,6-trinitrobenzene using density functional theory with van der Waals correctionThe influence of pressure on the thermodynamic, structural, and elastic properties of the 1,3,5triamino-2,4,6-trinitrobenzene (TATB) molecular crystal at T ¼ 0 is systematically studied. Calculations are carried out using density functional theory methods in a plane wave basis set with dispersion corrections for the exchange-correlation part of total energy, and ultrasoft pseudopotentials. The equilibrium unit cell parameters, the cold compression curve in the pressure range of 0-50 GPa and the sound speeds are computed. The effect of finite pressure on the molecular structure of TATB is elucidated from the analysis of relative changes in the intra-and intermolecular geometrical parameters. For the first time, the full set of elastic constants of this crystal at zero and non-zero pressures is determined from ab initio calculations. The resulted structural, elastic, and acoustic properties of TATB are shown to be in a good agreement with available experimental and theoretical data. V C 2015 AIP Publishing LLC. [http://dx.

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“…A great deal of work has been performed to understand the relationship between structure and irreversible volume expansion of pure TATB crystals and TATB‐based PBXs in the past years. It is reported that due to hydrogen bonded molecular sheets, TATB crystals have a graphitic‐like and layer‐shaped structure . Because of weaker van der Waals forces between the layers than hydrogen‐bonding force within its a‐b plane, the thermal expansion coefficient at the direction perpendicular to its a‐b plane (denoted as c direction) is higher than that at the a and b axes .…”

Section: Introductionmentioning

confidence: 99%

“…It is reported that due to hydrogen bonded molecular sheets, TATB crystals have a graphitic-like and layer-shaped structure. 12,13 Because of weaker van der Waals forces between the layers than hydrogen-bonding force within its a-b plane, the thermal expansion coefficient at the direction perpendicular to its a-b plane (denoted as c direction) is higher than that at the a and b axes. 14 Considerable research efforts have been undertaken to reveal the origin of irreversible expansion of TATB crystals and TATB-based PBXs.…”

Section: Introductionmentioning

confidence: 99%

Tailoring the irreversible thermal expansion of 1,3,5‐triamino‐2,4,6‐trinitrobenzene crystals by bioinspired polydopamine coating

Lin

Cheng

Zhang

et al. 2019

J of Applied Polymer Sci

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Bioinspired polydopamine (PDA) was selected for the fabrication of 1,3,5‐triamino‐2,4,6‐trinitrobenzene (TATB)‐based microcapsules to improve the thermal stability via a facile in situ polymerization of dopamine on the surface of explosive crystals in a weak alkaline aqueous solution. The effects of experimental conditions, including TATB core size, PDA shell content, elevated‐temperature hold time, hold temperature, and test stress on the irreversible thermal expansion of TATB crystals, were comprehensively and comparatively studied. After coating, the strain change at each cooling and heating stage in a thermal cycling test from −54 to 74 °C visibly decreased, attributing to the fact that the highly crosslinked and dense PDA shell acted as a rigid pressure vessel to constrain the expansion of energetic crystals. The irreversible expansion strain at room temperature after a 23–113 °C cycle decreased with the increasing of PDA shell thickness. Compared with raw fine grains TATB (FTATB) crystals, FTATB enabled in 1.5 wt % PDA showed a dramatically drop in the irreversible expansion strain at room temperature by 27.7% (from 0.520 to 0.376%). The results demonstrated the excellent ability of PDA to alleviate irreversible thermal expansion of anisotropic energetic crystals. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019, 137, 48695.

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Intermolecular Forces and Molecular Dynamics Simulation of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) Using Symmetry Adapted Perturbation Theory

Cited by 27 publications

References 38 publications

Tandem Molecular Dynamics and Continuum Studies of Shock‐Induced Pore Collapse in TATB

Tandem Molecular Dynamics and Continuum Studies of Shock‐Induced Pore Collapse in TATB

Investigation of the pressure dependent thermodynamic and elastic properties of 1,3,5-triamino-2,4,6-trinitrobenzene using dispersion corrected density functional theory

Tailoring the irreversible thermal expansion of 1,3,5‐triamino‐2,4,6‐trinitrobenzene crystals by bioinspired polydopamine coating

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