Interplay between chemical and mechanical factors

Bondarchuk, Sergey V.

doi:10.1016/b978-0-12-822971-2.00015-2

Cited by 5 publications

(4 citation statements)

References 92 publications

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“…Figure S15 depicts band gaps for crystals 1 – 6 ranging from 2.81 to 3.31 eV, with crystal 1 exhibiting the largest gap, indicative of their insulating nature. These values are akin to those in prevalent HEDMs, for instance, 2.70 eV in 2,4,6-trinitrotoluene (TNT), 3.43 eV in octogen (HMX), and 3.63 eV in CL-20 . As depicted in Figure S16, the DOS peaks of the predicted crystals not only inherit features from the gaseous N 8 molecule but also broaden and shift the HOMO to lower energies.…”

mentioning

confidence: 70%

Nonbonding Electron Delocalization Stabilizes the Flexible N₈ Molecular Assembly

Yao,

Dou,

Yang

et al. 2024

J. Phys. Chem. Lett.

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Electron delocalization has an important impact on the physical properties of condensed materials. However, the L-electron delocalization in inorganic, especially nitrogen, compounds needs exploitation to improve the energy efficiency, safety, and environmental sustainability of high-energy-density materials (HEDMs). This Letter presents an intriguing N 8 molecule, ingeniously utilizing nitrogen's L-electron delocalization. The molecule, exhibiting a unique lollipop-shaped conformation, can fold at various angles with very low energy barriers, self-assembling into environmentally stable, all-nitrogen crystals. These crystals demonstrate unparalleled stability, high energy density, low mechanical sensitivity, and optimal electronic thermal conductivity, outperforming existing HEDMs. The remarkable properties of these designed materials are attributed to two distinct delocalized systems within nitrogen's L-shell: πand lone pair σ-electrons, which not only stabilize the molecular structure but also facilitate interconnected 3D networks of intermolecular nonbonding interactions. This work might pave the way to the experimental synthesis of environmentally stable all-nitrogen solids.

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mentioning

confidence: 70%

Nonbonding Electron Delocalization Stabilizes the Flexible N₈ Molecular Assembly

Yao,

Dou,

Yang

et al. 2024

J. Phys. Chem. Lett.

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“…To find the pressure field due to the hydrostatic compression of lubricant, we define lubricant bulk modulus (K) as the pressure variation in response to a relative decrease in lubricant volume at constant temperature. Therefore, K is a measure of the resistance to hydrostatic compression, classically defined as follows [18]:…”

Section: Analytical Solution For Trapped Compressible Lubricantmentioning

confidence: 99%

Multiscale Modeling of Rough Contact Interfaceswith Trapped Compressive Liquid Pockets

Alavi,

Anciaux,

Rocchi

et al. 2024

Preprint

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We introduce a novel numerical model that integrates a Boundary ElementMethod (BEM) code in Fourier space to solve the problem of lubricated fric-tional contact between rough surfaces. This model accounts for scenarios wherethe lubricant quantity is significant yet discontinuous, leading to the formationof trapped compressible lubricant pockets at the contact interface. Additionally,it incorporates the plastic behavior of solid surfaces through a simple plasticsaturation method, enabling comprehensive analysis of contact area, pressure dis-tribution, and variations in friction coefficient across a wide range of conditions,such as lubricant type, density, and surface roughness. Comparison with experiments demonstrates that the developed model can esti-mate the influence of partial lubrication on the friction coefficients duringaluminum sheet deep-drawing with a good level of precision. Notably, the studyreveals the substantial impact of even minor adjustments in lubricant distributionand volume on the friction behavior of aluminum during forming processes.

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“…Meanwhile, an interesting property of energetic materials, which has a long history of prediction, is impact sensitivity ( h 50 ), and Keshavarz was the first who proposed simple models for prediction of this quantity. , Due to the stochastic nature, however, it is hardly predictable and is described mainly by numerous empirical quantitative structure–property relationship (QSRP) models . The current status of the problem still does not satisfy researchers, and development of new approaches for prediction of this important property continues to date. − …”

Section: Introductionmentioning

confidence: 99%

Grammar of Impact Sensitivity: An Incremental Theory

Bondarchuk,

Zhang,

Chen

et al. 2023

J. Phys. Chem. A

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Interplay between chemical and mechanical factors

Cited by 5 publications

References 92 publications

Nonbonding Electron Delocalization Stabilizes the Flexible N₈ Molecular Assembly

Nonbonding Electron Delocalization Stabilizes the Flexible N₈ Molecular Assembly

Multiscale Modeling of Rough Contact Interfaceswith Trapped Compressive Liquid Pockets

Grammar of Impact Sensitivity: An Incremental Theory

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Interplay between chemical and mechanical factors

Cited by 5 publications

References 92 publications

Nonbonding Electron Delocalization Stabilizes the Flexible N8 Molecular Assembly

Nonbonding Electron Delocalization Stabilizes the Flexible N8 Molecular Assembly

Multiscale Modeling of Rough Contact Interfaceswith Trapped Compressive Liquid Pockets

Grammar of Impact Sensitivity: An Incremental Theory

Contact Info

Product

Resources

About

Nonbonding Electron Delocalization Stabilizes the Flexible N₈ Molecular Assembly

Nonbonding Electron Delocalization Stabilizes the Flexible N₈ Molecular Assembly