High-pressure neutron diffraction: a gentler way to study explosives

Henderson, Craig C.; Coster, Paul L.; Marshall, William G.; Maynard-Casley, Helen; Pulham, Colin R.

doi:10.1107/s0108767313094671

Cited by 2 publications

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“…25 This can be circumvented through the use of neutron diffraction techniques which have become important tools for the study of these reactive materials. 25 Due to the important connection between an energetic material's structural behavior upon compression and its properties upon initiation, considerable effort has also been devoted to the development of theoretical frameworks for their prediction. 26,27 First principles simulation (Density Functional Theory, DFT) has demonstrated a remarkable ability to predict the mechanical properties of EMs, particularly when weak dispersion forces are accounted for.…”

Section: Figure 1 A) Labelling Of Two Structurally Distinct Moleculesmentioning

confidence: 99%

“…This is exemplified by CL-20, which was severely damaged by synchrotron X-rays which rendered unit cell determination impossible. 25 This can be circumvented through the use of neutron diffraction techniques which have become important tools for the study of these reactive materials. 25 Due to the important connection between an energetic material's structural behavior upon compression and its properties upon initiation, considerable effort has also been devoted to the development of theoretical frameworks for their prediction.…”

Section: Introductionmentioning

confidence: 99%

“…While these problems can be largely mitigated by use of synchrotron radiation sources, it has been shown that high energy sources can lead to photo-induced molecular decomposition in some materials. This is exemplified by CL-20, which was severely damaged by synchrotron X-rays which rendered unit cell determination impossible . This can be circumvented through the use of neutron diffraction techniques which have become important tools for the study of these reactive materials …”

Section: Introductionmentioning

confidence: 99%

“…This is exemplified by CL-20, which was severely damaged by synchrotron X-rays which rendered unit cell determination impossible . This can be circumvented through the use of neutron diffraction techniques which have become important tools for the study of these reactive materials …”

Section: Introductionmentioning

confidence: 99%

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High-Pressure Study of Two Polymorphs of 2,4,6-Trinitrotoluene Using Neutron Powder Diffraction and Density Functional Theory Methods

et al. 2019

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A high-pressure neutron diffraction study was conducted on polycrystalline samples of the two known polymorphs of 2,4,6-trinitrotoluene [monoclinic (m-) and orthorhombic (o-) TNT] under hydrostatic conditions. Isothermal equations of state were obtained for both polymorphic forms. Neither polymorph was observed to undergo a phase transition in the pressure region 0-5 GPa, with both polymorphs displaying smooth compression behavior across the pressure range. This differs somewhat from previous XRD and Raman spectroscopy investigations in which discontinuities were observed in the P-V curves and spectral changes were reported at ~2 GPa. The high-pressure response of these materials is supported by dispersion-corrected DFT calculations which, while overestimating the experimental bulk moduli, give excellent agreement with the observed smooth compression response of both phases.

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Section: Figure 1 A) Labelling Of Two Structurally Distinct Moleculesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

High-Pressure Study of Two Polymorphs of 2,4,6-Trinitrotoluene Using Neutron Powder Diffraction and Density Functional Theory Methods

et al. 2019

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A series of Anderson-type polyoxometalate-based metal–organic complexes: their pH-dependent electrochemical behaviour, and as electrocatalysts and photocatalysts

et al. 2016

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Seven polyoxometalate-based (POM) metal-organic complexes (MOCs) with different pyridyl-amide ligands were hydrothermally synthesized and structurally characterized. In 1, the [CrMo6(OH)5O19](4-) (CrMo6) polyoxoanions bridge the Cu(II) ions to generate a 1D Cu-CrMo6 inorganic double chain, which is further consolidated by the μ2-bridging 2-pdya ligands. Complex 2 exhibits a 2D layer based on [γ-Mo8O26]n(4n-) chains. In complex 3, the β-Mo8O26 anions link the metal-organic units [Cu(4-Hdpyp)2](4+) to construct a 1D fishbone-like chain. Complex 4 shows a 3D (6,6)-connected framework constructed by the 2D inorganic network [Cu4(μ3-OH)2(H2O)4(γ-Mo8O27)] and 3-dpyh bridging ligands. In 2-4, all the [CoMo6(OH)6O18](3-) (CoMo6) anions were in situ transformed to Mo8O26(4-) or Mo8O27(6-) anions. Complexes 5 and 7 are isostructural, each [TeMo6O24](6-) (TeMo6) polyoxoanion coordinates to two Cu(II) ions to generate a discrete copper complex [Cu2(4-Hdpye)2(TeMo6O24)(H2O)6] and [Cu2(4-Hdpyb)2(TeMo6O24)(H2O)6], respectively. In complex 6, the TeMo6 polyoxoanions bridge the Cu(II) ions to generate a 2D [Cu3(TeMo6)]n inorganic layer, which is further linked by the μ2-bridging 3-dpyb ligands to form a 3D metal-organic framework. The effects of POM types and their various coordination modes, as well as the pyridyl-amide ligands on the structures of the title complexes have been discussed. Their electrochemical behavior reveals characteristic multi-electron redox processes related to Mo(VI) centers. The electrocatalytic reduction performance toward hydrogen peroxide and bromate was fully measured and discussed; both complexes exhibit excellent electrocatalytic activity towards the reduction of bromate and hydrogen peroxide. In addition, the redox potentials of complexes 5-7 are highly pH sensitive and may be used as a kind of potential pH sensor. The photocatalytic activities of the title complexes are also investigated in detail.

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High-pressure neutron diffraction: a gentler way to study explosives

Cited by 2 publications

References 0 publications

High-Pressure Study of Two Polymorphs of 2,4,6-Trinitrotoluene Using Neutron Powder Diffraction and Density Functional Theory Methods

High-Pressure Study of Two Polymorphs of 2,4,6-Trinitrotoluene Using Neutron Powder Diffraction and Density Functional Theory Methods

A series of Anderson-type polyoxometalate-based metal–organic complexes: their pH-dependent electrochemical behaviour, and as electrocatalysts and photocatalysts

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