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Chakraborty, Debashis; Muller, Richard P.; Dasgupta, Sanjoy; Goddard, William A.

doi:10.1023/a:1020074113000

Cited by 73 publications

(25 citation statements)

References 22 publications

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“…This was also observed in the pressure and temperature dependence in the reaction rates estimated in Ref. 28. It was also apparent in the shock induced decomposition 5 whereas NO 2 products dominate the early species for weak shocks ͑up to particle velocity of 3 km/s͒ while higher velocities led to equal amounts of HO and NO at early times.…”

Section: Time Evolution Of Intermediates and Productssupporting

confidence: 63%

Thermal decomposition of RDX from reactive molecular dynamics

Strachan

Kober

Duin

et al. 2005

The Journal of Chemical Physics

395

380

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We use the recently developed reactive force field ReaxFF with molecular dynamics to study thermal induced chemistry in RDX ͓cyclic-͓CH 2 N͑NO 2 )] 3 ] at various temperatures and densities. We find that the time evolution of the potential energy can be described reasonably well with a single exponential function from which we obtain an overall characteristic time of decomposition that increases with decreasing density and shows an Arrhenius temperature dependence. These characteristic timescales are in reasonable quantitative agreement with experimental measurements in a similar energetic material, HMX ͓cyclic-͓CH 2 N͑NO 2 )] 4 ]. Our simulations show that the equilibrium population of CO and CO 2 ͑as well as their time evolution͒ depend strongly of density: at low density almost all carbon atoms form CO molecules; as the density increases larger aggregates of carbon appear leading to a C deficient gas phase and the appearance of CO 2 molecules. The equilibrium populations of N 2 and H 2 O are more insensitive with respect to density and form in the early stages of the decomposition process with similar timescales.

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Section: Time Evolution Of Intermediates and Productssupporting

confidence: 63%

Thermal decomposition of RDX from reactive molecular dynamics

Strachan

Kober

Duin

et al. 2005

The Journal of Chemical Physics

395

380

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“…It is also the smallest compound with qualities very similar to more powerful explosives like HMX (octahydro‐1,3,5,7‐tetranitro‐1,3,5,7‐tetraazocine) and CL20 (2,4,6,8,10,12‐hexanitro‐2,4,6,8,10,12‐hexaazaisowurtzitane). RDX has been investigated for over 60 years on the nature of its structure and on the nature of its decomposition mechanism by both experimental and theoretical studies. Structural studies have shown that several conformers of RDX can coexist and due to the low energy barrier, the various RDX forms can easily interconvert into one another.…”

Section: Introductionmentioning

confidence: 99%

The effect of external forces on the initial dissociation of RDX (1,3,5-trinitro-1,3,5-triazine): A mechanochemical study

2017

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Experimental and theoretical studies have proposed different initiation reactions for the decomposition of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). Three primary reactions are considered to start RDX decomposition: homolytic NAN bond fission, HONO elimination, and concerted fission of CAN bonds. The focus of this article is to study the effect of external forces on the energy barrier and reaction energies of all three mechanisms. We used the Nudged Elastic Band method along with ab initio Density Functional Theory within the framework of a generalized force-modified potential energy surface (G-FMPES) to calculate the minimum energy paths at different compressive (corresponding to pressure between approximately 6 and 294 MPa) andexpansive force values (between 10 and 264 pN). For all three reactions, the application of an expansive force increases the exothermicity and lowers the energy barriers to different extents, while a compressive force decreases the exothermicity and raises the energy barrier to different extents. K E Y W O R D SDFT, G-FMPES, mechanochemistry, RDX, shock wave | I N T R O D U C T I O NHexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) is an important chemical compound widely used as a propellant and an explosive. It is also the smallest compound with qualities very similar to more powerful explosives like HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetraazocine) and CL20 (2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane). RDX has been investigated for over 60 years on the nature of its structure [1][2][3][4][5][6][7] and on the nature of its decomposition mechanism by both experimental [8][9][10][11][12][13][14][15][16][17][18][19][20][21] and theoretical [3,[22][23][24][25][26][27][28][29] studies. Structural studies have shown that several conformers of RDX can coexist [7,30,31] and due to the low energy barrier, the various RDX forms can easily interconvert into one another. With regard to the decomposition mechanism of RDX, different possibilities have been investigated as initial dissociation reactions (see Figure 1). The lowest activation energies have been found for the homolytic NAN fission and the HONO elimination [23][24][25]29,32] ; rendering the concerted fission of CAN bonds (previously thought to be the primary decomposition path [13] ) as a secondary initiation path. However, experimental studies have shown evidence for all three mechanisms. The concerted mechanism was observed only in gas phase experiments, [13,33] while the other two mechanisms, NAN fission and HONO elimination, were observed in crystalline RDX. [20,34] For example, Patterson et al. [20] used time-resolved spectroscopy to study the decomposition of RDX induced by shock wave, and they found evidence that supports the NAN fission and the HONO elimination mechanisms.Theoretical studies that calculate energy barriers [25] for the decomposition mechanisms have focused on calculations in the gas phase. However, most scenarios that lead to RDX decomposition involve the passage of a shock wave or other exte...

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“…The kind of atoms and structure of EDNA compensate an electron loss or gain to prevent bond rupture. Note that certain explosives are sensitive to electrical polarization or charge development [8,12]. In nitramine type explosives the initial decomposition step was claimed to be the scission of the N N bond [23][24][25].…”

Section: Resultsmentioning

confidence: 99%

“…Especially, the stability and decomposition mechanisms have been the subject of some theoretical treatment [11][12][13][14][15] blasting performances. One of the factors to be considered along this line is whether the development of static charges on the explosive material generates certain hot points.…”

Section: Introductionmentioning

confidence: 99%

An ab initio study on ethylenedinitramine and its monovalent ions

Türker¹

2005

Journal of Hazardous Materials

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Untitled

Cited by 73 publications

References 22 publications

Thermal decomposition of RDX from reactive molecular dynamics

Thermal decomposition of RDX from reactive molecular dynamics

The effect of external forces on the initial dissociation of RDX (1,3,5-trinitro-1,3,5-triazine): A mechanochemical study

An ab initio study on ethylenedinitramine and its monovalent ions

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