Multistage reaction pathways in detonating high explosives

Liu, Ying; Kalia, Rajiv K.; Nakano, Aiichiro; Nomura, Kenichi; Vashishta, Priya

doi:10.1063/1.4902128

Cited by 27 publications

(21 citation statements)

References 46 publications

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“…However, it shoud be noted that much longer time is required before T reaches the asymptotic value. According to the previous simulations on TATB 22 and related energetic molecular crystals, 25 this will take longer than ns. Supplementary movies show the atomic trajectories of the MSST simulations of b-axis and c-axis shock, respectively.…”

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confidence: 90%

A crossover in anisotropic nanomechanochemistry of van der Waals crystals

Shimamura

Misawa

Liu

et al. 2015

Applied Physics Letters

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In nanoscale mechanochemistry, mechanical forces selectively break covalent bonds to essentially control chemical reactions. An archetype is anisotropic detonation of layered energetic molecular crystals bonded by van der Waals (vdW) interactions. Here, quantum molecular dynamics simulations reveal a crossover of anisotropic nanomechanochemistry of vdW crystal. Within 10−13 s from the passage of shock front, lateral collision produces NO2 via twisting and bending of nitro-groups and the resulting inverse Jahn-Teller effect, which is mediated by strong intra-layer hydrogen bonds. Subsequently, as we transition from heterogeneous to homogeneous mechanochemical regimes around 10−12 s, shock normal to multilayers becomes more reactive, producing H2O assisted by inter-layer N-N bond formation. These time-resolved results provide much needed atomistic understanding of nanomechanochemistry that underlies a wider range of technologies.

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confidence: 90%

A crossover in anisotropic nanomechanochemistry of van der Waals crystals

Shimamura

Misawa

Liu

et al. 2015

Applied Physics Letters

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“…The figure shows extended graphene sheets in the system. These are also commonly observed as intermediate products during detonation of energetic materials 13 14 . It should be noted that SiC is abundant in the interstellar space, and has been thought of as the source of polycyclic aromatic hydrocarbons that may be a precursor of biomolecules 15 .…”

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confidence: 96%

“…The distribution follows a power law, C ( i ) ~ i − τ for i > 10, where the fitted exponent is τ = 2.62. According to the theory of percolation, the critical exponent τ of the cluster-size distribution is related to the fractal dimension of the clusters as τ = d / d f + 1 ( d = 3 is the dimensionality) 14 21 . The corresponding fractal dimension is d f = 1.85.…”

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confidence: 99%

Nanocarbon synthesis by high-temperature oxidation of nanoparticles

Nomura

Kalia

Liu

et al. 2016

Sci Rep

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High-temperature oxidation of silicon-carbide nanoparticles (nSiC) underlies a wide range of technologies from high-power electronic switches for efficient electrical grid and thermal protection of space vehicles to self-healing ceramic nanocomposites. Here, multimillion-atom reactive molecular dynamics simulations validated by ab initio quantum molecular dynamics simulations predict unexpected condensation of large graphene flakes during high-temperature oxidation of nSiC. Initial oxidation produces a molten silica shell that acts as an autocatalytic ‘nanoreactor’ by actively transporting oxygen reactants while protecting the nanocarbon product from harsh oxidizing environment. Percolation transition produces porous nanocarbon with fractal geometry, which consists of mostly sp2 carbons with pentagonal and heptagonal defects. This work suggests a simple synthetic pathway to high surface-area, low-density nanocarbon with numerous energy, biomedical and mechanical-metamaterial applications, including the reinforcement of self-healing composites.

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“…Nomura et al have developed a parallel ReaxFF implementation, which has been used in a number of largescale simulations, including high-energy materials, metal grain boundary decohesion, water bubbles and surface chemistry. [153][154][155][156][157][158][159] This Nomura et al code is not publicly available. Figure 6.…”

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confidence: 99%

The ReaxFF reactive force-field: development, applications and future directions

et al. 2016

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The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties. Methods based on the principles of quantum mechanics (QM), while offering valuable theoretical guidance at the electronic level, are often too computationally intense for simulations that consider the full dynamic evolution of a system. Alternatively, empirical interatomic potentials that are based on classical principles require significantly fewer computational resources, which enables simulations to better describe dynamic processes over longer timeframes and on larger scales. Such methods, however, typically require a predefined connectivity between atoms, precluding simulations that involve reactive events. The ReaxFF method was developed to help bridge this gap. Approaching the gap from the classical side, ReaxFF casts the empirical interatomic potential within a bond-order formalism, thus implicitly describing chemical bonding without expensive QM calculations. This article provides an overview of the development, application, and future directions of the ReaxFF method. INTRODUCTIONAtomistic-scale computational techniques provide a powerful means for exploring, developing and optimizing promising properties of novel materials. Simulation methods based on quantum mechanics (QM) have grown in popularity over recent decades due to the development of user-friendly software packages making QM level calculations widely accessible. Such availability has proved particularly relevant to material design, where QM frequently serves as a theoretical guide and screening tool. Unfortunately, the computational cost inherent to QM level calculations severely limits simulation scales. This limitation often excludes QM methods from considering the dynamic evolution of a system, thus hampering our theoretical understanding of key factors affecting the overall behaviour of a material. To alleviate this issue, QM structure and energy data are used to train empirical force fields that require significantly fewer computational resources, thereby enabling simulations to better describe dynamic processes. Such empirical methods, including reactive force-field (ReaxFF), 1 trade accuracy for lower computational expense, making it possible to reach simulation scales that are orders of magnitude beyond what is tractable for QM.Atomistic force-field methods utilise empirically determined interatomic potentials to calculate system energy as a function of atomic positions. Classical approximations are well suited for nonreactive interactions, such as angle-strain represented by harmonic potentials, dispersion represented by van der Waals potentials and Coulombic interactions represented by various polarisation schemes. However, such descriptions are inadequate for modelling changes in atom connectivity (i.e., for modelling chemical reactions as bonds break and form). This motivates the

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Multistage reaction pathways in detonating high explosives

Cited by 27 publications

References 46 publications

A crossover in anisotropic nanomechanochemistry of van der Waals crystals

A crossover in anisotropic nanomechanochemistry of van der Waals crystals

Nanocarbon synthesis by high-temperature oxidation of nanoparticles

The ReaxFF reactive force-field: development, applications and future directions

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