Reactive atomistic simulations of shock-induced initiation processes in mixtures of ammonium nitrate and fuel oil

Thompson, Aidan P.; Shan, Tzu-Ray

doi:10.1088/1742-6596/500/5/052046

Cited by 6 publications

(3 citation statements)

References 27 publications

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“…Additionally, MD simulations have been used to study square pore collapse that produces jetting [31], the effect of shock strength on the mechanism of collapse [32], and the effect of pore size and arrangement on the minimum piston velocity necessary to produce detonation [33]. Reactive cases have been considered in MD simulations with the ReaxFF reactive force field [34,35] for the energetic materials pentaerythritol tetranitrate (PETN) [36] and ammonium nitrate/fuel oil (ANFO) [37]. In both cases it was observed that the presence of pores led to an enhanced chemical reactivity compared to defect-free material.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulations of the Collapse of a Cylindrical Pore in the Energetic Material α-RDX

Eason

Sewell

2015

J. dynamic behavior mater.

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Molecular dynamics simulations were used to study the shock-induced collapse of cylindrical pores in oriented single crystals of the energetic material a-1,3,5-trinitroperhydro-1,3,5-triazine (a-RDX). The shock propagation direction was parallel to the [100] crystal direction and the cylinder axis of the initially 35.0 nm diameter pore was parallel to [010]. Features of the collapse were studied for Rankine-Hugoniot shock pressures P s = 9.71, 24.00, and 42.48 GPa. Pore collapse for the weak shock is dominated by visco-plastic deformation in which the pore pinches shut without jet formation and with little penetration of the upstream material into the downstream pore wall. For the strong shock the collapse is hydrodynamiclike and results in the formation of a jet that penetrates significantly into the downstream pore wall. Material flow during collapse was characterized by examining the spread and mixing of sets of initially contiguous molecules and evolution of local velocity fields. Local disorder during collapse was assessed using time autocorrelation functions for molecular rotation. Energy deposition and localization was studied using spatial maps of temperature and pressure calculated as functions of time.

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Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulations of the Collapse of a Cylindrical Pore in the Energetic Material α-RDX

Eason

Sewell

2015

J. dynamic behavior mater.

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“…6C). This may be related to the presence of fuel oil, which increases contact between particles form by NH 4 NO 3 27, 28. These results question whether the explosive capacity of ANFO samples is modified according to the presence or absence of fossil fuel in the explosive mixture.…”

Section: Resultsmentioning

confidence: 99%

Volatile Organic Compounds, Spectral Characterization and Morphology of Ammonium Nitrate Fuel Oil (ANFO) Samples

Garzón-Serrano

Sierra

Rodríguez-Bejarano

et al. 2020

Journal of Forensic Sciences

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Ammonium nitrate fuel oil is an explosive mixture found in most antipersonnel landmines (APL) buried throughout the Colombian territory. During more than 50 years of internal conflict, the Colombian government has found that trained dogs are the most effective method to detect APL. However, the olfactive signature in ANFO is unknown and also if there are differences in detection related to the explosive manufacturing origin. Therefore, this work begins with the analytical validation of the method used to determine ammonia, in its derivatized form as carbamate, released by home‐made ANFO using HS‐SPME‐GC‐FID. Once validated, the method was used to identify ammonia and other organic volatile compounds present in ANFO, under laboratory and simulated field conditions. The validation process includes the evaluation of the optimum conditions for the derivation and extraction of butylcarbamate, the determination of the working ranges with linear response in FID, the limits of detection and quantification, the sensitivity, and the precision. The results of the validation established linearity and sensitivity in a concentration between 20 and 120 mg/L, as well as low limits of detection and quantification of 6.4 and 21.4 mg/L, respectively. Also, an intermediate precision of 11% for butylcarbamate with a repeatability of 8%. The validated method showed in real samples of home‐made ANFO besides ammonia, the presence of low molecular methylamines, and also exhibited differences in volatile compositions according to the origin. The objective of this work is to offer a reliable analytical methodology for the extraction and analysis of volatile compounds from ANFO.

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“…MSST is based on the conservation laws, which controls state variables on the Hugoniot line and the Rayleigh line by changing the volume and temperature. Several reports have shown that NEMD and MSST can obtain consistent results (Reed et al, 2010;Thompson and Shan, 2014).…”

Section: Introductionmentioning

confidence: 87%

Atomic-scale simulation of hugoniot relations and energy dissipation of polyurea under high-speed shock

Yao

Chu

et al. 2020

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Purpose The purpose of this paper is to calculate the Hugoniot relations of polyurea; also to investigate the atomic-scale energy change, the related chain conformation evolution and the hydrogen bond dissociation of polyurea under high-speed shock. Design/methodology/approach The atomic-scale simulations are achieved by molecular dynamics (MD). Both non-equilibrium MD and multi-scale shock technique are used to simulate the high-speed shock. The energy dissipation is theoretically derived by the thermodynamic and the Hugoniot relations. The distributions of bond length, angle and dihedral angle are used to characterize the chain conformation evolution. The hydrogen bonds are determined by a geometrical criterion. Findings The Hugoniot relations calculated are in good agreement with the experimental data. It is found that under the same impact pressure, polyurea with lower hard segment content has higher energy dissipation during the shock-release process. The primary energy dissipation way is the heat dissipation caused by the increase of kinetic energy. Unlike tensile simulation, the molecular potential increment is mainly divided into the increments of the bond energy, angle energy and dihedral angle energy under shock loading and is mostly stored in the soft segments. The hydrogen bond potential increment only accounts for about 1% of the internal energy increment under high-speed shock. Originality/value The simulation results are meaningful for understanding and evaluating the energy dissipation mechanism of polyurea under shock loading, and could provide a reference for material design.

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Reactive atomistic simulations of shock-induced initiation processes in mixtures of ammonium nitrate and fuel oil

Cited by 6 publications

References 27 publications

Molecular Dynamics Simulations of the Collapse of a Cylindrical Pore in the Energetic Material α-RDX

Molecular Dynamics Simulations of the Collapse of a Cylindrical Pore in the Energetic Material α-RDX

Volatile Organic Compounds, Spectral Characterization and Morphology of Ammonium Nitrate Fuel Oil (ANFO) Samples

Atomic-scale simulation of hugoniot relations and energy dissipation of polyurea under high-speed shock

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