Anisotropic shock sensitivity in a single crystal δ-cyclotetramethylene tetranitramine: a reactive molecular dynamics study

Zhou, Tingting; Lou, Jianfeng; Song, Hua-Jie; Huang, Fenglei

doi:10.1039/c4cp05575f

Cited by 12 publications

(7 citation statements)

References 39 publications

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“…Molecular crystals are an important class of substances that are widely applied in pharmaceuticals, energetics, electronics, and biomaterials, among others. Plastic deformation significantly influences the preparation and application of crystals, which can induce various physical and chemical changes in a short timescale. , For example, the mechanical strength of pharmaceutical crystals can greatly be enhanced via plastic deformation during compaction into tablets . Plastic deformation and associated dislocation motion are responsible for the increased sensitivity of energetic materials to accidental initiation .…”

Section: Introductionmentioning

confidence: 99%

Limited-Sample Coarse-Grained Strategy and Its Applications to Molecular Crystals: Elastic Property Prediction and Nanoindentation Simulations of 1,3,5-Trinitro-1,3,5-triazinane

et al. 2016

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Modeling plastic deformation of crystalline materials by all-atomistic methods remains a challenge, and large-scale methods, such as coarse-grained (CG) methods, are highly desirable. To overcome the difficulty in constructing CG potentials for stiff molecular crystals by conventional approaches, we propose a limited-sample coarse-grained (LSCG) strategy. We construct a CG potential of α-1,3,5-trinitro-1,3,5-triazinane (α-RDX), a widely used energetic material, and perform coarse-grained molecular dynamics (CGMD) simulations to validate the LSCG potential. We compare the calculated mechanical properties with other reported results. The results show that the LSCG method is effective when compared with the all-atomic methods and provides adequate insight into systems with larger scales. Therefore, through the LSCG method, the deformation mechanisms of α-RDX crystals under nanoindentation conditions are revealed by a series of CGMD simulations that resemble nanoindentation on their (100) surface, with nanoholes sited differently. Valuable results are obtained and understood. That is, the stress around the nanohole can trigger void collapses when the nanohole is located at a shallow position directly beneath the indentation surface. At a location deeper than 4 times the maximum impression depth, the stress around the hole is extremely weak to cause void collapse. Most of the dislocation loops are found to be parallel to the (001) plane, which is attributed to the low slip threshold of the (010) [100] slip system. This result shows that the LSCG strategy can deal with much larger systems and reveal mechanisms on the mesoscale.

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Section: Introductionmentioning

confidence: 99%

Limited-Sample Coarse-Grained Strategy and Its Applications to Molecular Crystals: Elastic Property Prediction and Nanoindentation Simulations of 1,3,5-Trinitro-1,3,5-triazinane

et al. 2016

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“…

where D e σ , D e π , and D e ππ are the bond parameters for σ-bonds, π-bonds, and π-π bonds, respectively; p be 1 and p be 2 are the fitting parameters. ReaxFF [ 98 , 99 , 100 ] was initially developed for simulating combustion of hydrocarbon and reactions of energetic compounds, and the functional groups such as nitro group are well-parameterized, thus various energetic compounds such as RDX, HMX, CL-20, PETN, NM, TNT, TATB, and TATP were applied [ 115 , 116 , 117 , 118 , 119 , 120 , 121 , 122 , 123 , 124 , 125 , 126 , 127 , 128 , 129 , 130 , 131 , 132 , 133 , 134 , 135 , 136 ]. The ReaxFF-based MD simulations provide an efficient way to investigate the chemical reactions and other properties of various molecular crystals under particular conditions.…”

Section: Reactive Forcefields and The Applications For Emsmentioning

confidence: 99%

“…Goddard’s group has developed a ReaxFF-MD-based compress-shear reactive dynamics (CS-RD) procedure ( Figure 5 ) to investigate the anisotropic shock sensitivity of energetic crystals, in which the amount of the chemical reaction products and the kinetics were used to evaluate the sensitivity. The procedure has successfully been applied to energetic molecular crystals PETN, RDX, and HMX; as a result, it was found that the difference in internal molecular steric hindrance contributes to the origin of anisotropic sensitivity of energetic materials [ 121 , 122 , 123 , 124 , 125 , 126 ]. Special attention also has to be given to the molecular dynamics of insensitive energetic crystal TATB; therein, the shear stress, energy, temperature, and chemical reactions during compress-shear deformation were revealed under a relatively longer loading time, with the shear stress barrier found to be higher than the former energetic crystals [ 127 ].…”

Section: Reactive Forcefields and The Applications For Emsmentioning

confidence: 99%

Molecular Forcefield Methods for Describing Energetic Molecular Crystals: A Review

et al. 2022

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Energetic molecular crystals are widely applied for military and civilian purposes, and molecular forcefields (FF) are indispensable for treating the microscopic issues therein. This article reviews the three types of molecular FFs that are applied widely for describing energetic crystals— classic FFs, consistent FFs, and reactive FFs (ReaxFF). The basic principle of each type of FF is briefed and compared, with the application introduced, predicting polymorph, morphology, thermodynamics, vibration spectra, thermal property, mechanics, and reactivity. Finally, the advantages and disadvantages of these FFs are summarized, and some directions of future development are suggested.

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“…Plastic deformation significantly influences the preparation and applications of crystals, which can induce various physical and chemical changes in a short timescale. 5,6 For example, the mechanical strength of pharmaceutical crystals can greatly be enhanced via plastic deformation during compaction into tablets. 7 Plastic deformation and associated dislocation motion are responsible for increased sensitivity of energetic materials to accidental initiation.…”

Section: Introductionmentioning

confidence: 99%

A Limited Sample Coarse-Grained Strategy and Its Applications to Molecular Crystals: Elastic Property Prediction and Nanoindentation Simulations of 1,3,5-Trinitro-1,3,5-Triazinane

et al. 2016

View full text Add to dashboard Cite

Modeling the plastic deformation of crystalline materials by all atomistic methods remains a challenge, and large-scale methods, such as coarse-grained (CG) methods, are highly desirable. To overcome difficulty in constructing CG potentials for stiff molecular crystals by conventional approaches, we propose a limited sample coarse-grained (LSCG) strategy. We construct a CG potential of α-1,3,5-trinitro-1,3,5-triazinane (RDX), a widely used energetic material, and perform coarse-grained molecular dynamics (CGMD) simulations to validate the LSCG potential. We compare the calculated mechanical properties with other reported results. Results show that the LSCG method is effective when compared with the all atomic potentials and provides adequate insight into systems with larger scales. Therefore, through the LSCG method, the deformation mechanisms of α-RDX crystals under nanoindentation conditions are revealed by a series of CGMD simulations that resemble nanoindentation on its (100) surface with nano-holes sited differently. Valuable results are obtained and understood. That is, the stress around the nano-hole can trigger void collapses when the nano-hole is located at a shallow position directly beneath the indentation surface. At a location deeper than four times of the maximum impression depth, the stress around the hole is extremely weak to cause the void collapse. Most of the dislocation loops are found to be parallel to the (001) plane, which is attributed to the low slip threshold of the (010) [100] slip system. This result shows that the LSCG strategy can deal with much larger systems and reveal mechanisms on the mesoscale.

show abstract

Anisotropic shock sensitivity in a single crystal δ-cyclotetramethylene tetranitramine: a reactive molecular dynamics study

Cited by 12 publications

References 39 publications

Limited-Sample Coarse-Grained Strategy and Its Applications to Molecular Crystals: Elastic Property Prediction and Nanoindentation Simulations of 1,3,5-Trinitro-1,3,5-triazinane

Limited-Sample Coarse-Grained Strategy and Its Applications to Molecular Crystals: Elastic Property Prediction and Nanoindentation Simulations of 1,3,5-Trinitro-1,3,5-triazinane

Molecular Forcefield Methods for Describing Energetic Molecular Crystals: A Review

A Limited Sample Coarse-Grained Strategy and Its Applications to Molecular Crystals: Elastic Property Prediction and Nanoindentation Simulations of 1,3,5-Trinitro-1,3,5-Triazinane

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