High Explosive Ignition through Chemically Activated Nanoscale Shear Bands

Kroonblawd, Matthew P.; Fried, Laurence E.

doi:10.1103/physrevlett.124.206002

Cited by 82 publications

(110 citation statements)

References 76 publications

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“…The bottom diamond slab was held xed and rigid translations of the top diamond were applied to induce compression and shearing on the amorphous glycine sample. Starting from an amorphous state is motivated by the presence of similar disordered regions in sheared molecular crystals [44][45][46][47][48] and polycrystalline samples 49 and may enhance chemical reactivity relative to the crystal. 44 Pressure was applied to the sample through direct manipulation of the diamond separation distance L z , which was dened to be the displacement between the top-most carbon atoms in the bottom slab and the bottom-most carbon atoms in the top slab.…”

Section: Virtual Rotational Diamond Anvil Cellmentioning

confidence: 99%

“…Shear stresses can arise in condensed phases due to nonuniform deformations whereby adjacent layers in a uid or solid are displaced at different rates. This can result in the formation of regions of intense shear deformation, which can lower energetic thresholds for physical and chemical transformations, [39][40][41][42][43][44] likely in part due to the rapid formation of such highly localized non-equilibrium or mechanochemical conditions. Beyond altering energy landscapes governing stability and kinetics, non-hydrostatic stress loads can also induce plastic deformations in solids when the resulting shear stresses are large.…”

Section: Introductionmentioning

confidence: 99%

“…[44][45][46][47][48] Amorphous regions can also form at grain boundaries in polycrystalline samples. 49 Shear banding through shear failure has been investigated in a number of molecular materials under shock conditions and has been postulated [45][46][47][48] and recently demonstrated 44 to inuence the rate at which chemical reactions occur. One cause for increased reactivity is that amorphous materials can exhibit lower reaction activation energies, which leads to faster thermally activated chemistry.…”

Section: Introductionmentioning

confidence: 99%

“…One cause for increased reactivity is that amorphous materials can exhibit lower reaction activation energies, which leads to faster thermally activated chemistry. 44 Another possibility that we consider here is that shearing forces have potential to athermally drive reactions in plastically deformed materials through mechanochemistry.…”

Section: Introductionmentioning

confidence: 99%

“…53 Atomistic modeling approaches such as semiempirical quantum-based molecular dynamics (QMD) using density functional tight binding [54][55][56] (DFTB) can accurately predict chemistry under extreme conditions. 24,36,44,[57][58][59][60] Using QMD offers a powerful route to perform computer "experiments" that can help selectively target and interpret more expensive and labor-intensive laboratory experiments. The DFTB method is derived from density functional theory 61,62 (DFT) and offers a competitive balance between computational accuracy and expense that allows for the practical generation of nanoseconds worth of QMD trajectory.…”

Section: Introductionmentioning

confidence: 99%

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Mechanochemical synthesis of glycine oligomers in a virtual rotational diamond anvil cell

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Section: Virtual Rotational Diamond Anvil Cellmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Investigation of temperature effect on pressure measurement using Raman peak shift by variable temperature and pressure Raman experiment

Song

2022

J Raman Spectroscopy

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The variable temperature and pressure Raman experiments of triamino trinitrobenzene (TATB) have been performed to investigate the temperature effect on the pressure measurement using the Raman peak shift. The experimental results indicate that the temperature has an approximately linear relationship with the Raman peak shift but no significative effect on the pressure dependence of the Raman peak shift. And then, the results of TATB under laser‐driven shock wave are chosen to illustrate the temperature effect in the shock pressure measurement. The absolute differences of the pressure values ignoring and considering the temperature are relatively large in the period of the shock loading, but the percent changes of these two values are relatively large in the period of the shock unloading. Thus, in the pressure measurement using Raman peak shifts, the temperature effect on the Raman peak shift needs to be considered, especially for the case of the shock unloading.

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Molecular dynamics inferred transfer learning models for finite‐strain hyperelasticity of monoclinic crystals: Sobolev training and validations against physical constraints

Vlassis

Zhao

et al. 2022

Numerical Meth Engineering

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We present a machine learning framework to train and validate neural networks to predict the anisotropic elastic response of a monoclinic organic molecular crystal known as β$$ \beta $$‐HMX in the geometrical nonlinear regime. A filtered molecular dynamic (MD) simulations database is used to train neural networks with a Sobolev norm that uses the stress measure and a reference configuration to deduce the elastic stored free energy functional. To improve the accuracy of the elasticity tangent predictions originating from the learned stored free energy, a transfer learning technique is used to introduce additional tangential constraints from the data while necessary conditions (e.g., strong ellipticity, crystallographic symmetry) for the correctness of the model are either introduced as additional physical constraints or incorporated in the validation tests. Assessment of the neural networks is based on (1) the accuracy with which they reproduce the bottom‐line constitutive responses predicted by MD, (2) the robustness of the models measured by detailed examination of their stability and uniqueness, and (3) the admissibility of the predicted responses with respect to mechanics principles in the finite‐deformation regime. We compare the training efficiency of the neural networks under different Sobolev constraints and assess the accuracy and robustness of the models against MD benchmarks for β$$ \beta $$‐HMX.

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High Explosive Ignition through Chemically Activated Nanoscale Shear Bands

Cited by 82 publications

References 76 publications

Mechanochemical synthesis of glycine oligomers in a virtual rotational diamond anvil cell

Mechanochemical synthesis of glycine oligomers in a virtual rotational diamond anvil cell

Investigation of temperature effect on pressure measurement using Raman peak shift by variable temperature and pressure Raman experiment

Molecular dynamics inferred transfer learning models for finite‐strain hyperelasticity of monoclinic crystals: Sobolev training and validations against physical constraints

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