The effect of external forces on the initial dissociation of RDX (1,3,5‐trinitro‐1,3,5‐triazine): A mechanochemical study
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 NN bond fission, HONO elimination, and concerted fission of CN 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) and expansive 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. The decomposition reaction of energetic molecules, such as RDX, is often triggered by shock waves or other initiation mechanisms. In this article, the effect of external forces on the three decomposition mechanisms of RDX are studied. The energy barriers and exothermicities of two mechanisms (NN fission and concerted mechanism) were significantly influenced by external forces, while the third mechanism (HONO elimination) was influenced to a lesser degree..
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Artikel |
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| Erscheinungsjahr: |
2017 |
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| Erschienen: |
2017 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:117 |
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| Enthalten in: |
Quantum Biology Symposium - 117(2017), 20 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Todde, Guido [VerfasserIn] |
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| Links: |
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| BKL: | |
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| Themen: |
Barriers |
| doi: |
10.1002/qua.25426 |
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| 245 | 1 | 4 | |a The effect of external forces on the initial dissociation of RDX (1,3,5‐trinitro‐1,3,5‐triazine): A mechanochemical study |
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| 520 | |a 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 NN bond fission, HONO elimination, and concerted fission of CN 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) and expansive 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. The decomposition reaction of energetic molecules, such as RDX, is often triggered by shock waves or other initiation mechanisms. In this article, the effect of external forces on the three decomposition mechanisms of RDX are studied. The energy barriers and exothermicities of two mechanisms (NN fission and concerted mechanism) were significantly influenced by external forces, while the third mechanism (HONO elimination) was influenced to a lesser degree. | ||
| 540 | |a Nutzungsrecht: © 2017 Wiley Periodicals, Inc. | ||
| 650 | 4 | |a RDX | |
| 650 | 4 | |a DFT | |
| 650 | 4 | |a shock wave | |
| 650 | 4 | |a mechanochemistry | |
| 650 | 4 | |a G‐FMPES | |
| 650 | 4 | |a Barriers | |
| 650 | 4 | |a Decomposition reactions | |
| 650 | 4 | |a Exothermic reactions | |
| 650 | 4 | |a Expansion | |
| 650 | 4 | |a Potential energy | |
| 650 | 4 | |a Fission | |
| 700 | 1 | |a Jha, Sanjiv K |4 oth | |
| 700 | 1 | |a Subramanian, Gopinath |4 oth | |
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| 856 | 4 | 1 | |u http://dx.doi.org/10.1002/qua.25426 |3 Volltext |
| 856 | 4 | 2 | |u http://onlinelibrary.wiley.com/doi/10.1002/qua.25426/abstract |
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