Simulation of RDX Decomposition Interacting with Shock Wave via Molecular Dynamics
Cylotrimethylenetrinitramine (RDX), with the chemical formula C3H6N6O6,is an energetic organic molecule used widely in military and industrial commodities ofexplosives. By stimulating RDX through exerting temperature or mechanical conditionssuch as impact or friction, decomposition reaction occurs a...
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| Format: | Article |
| Language: | English |
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Islamic Azad University, Marvdasht Branch
2018-10-01
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| Series: | Journal of Optoelectronical Nanostructures |
| Subjects: | |
| Online Access: | https://jopn.marvdasht.iau.ir/article_3252_d20861bb16dea986b6fc62e751314a07.pdf |
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| author | Abbas Latifi Seyyed Hamid Ahmadi Ali khanlarkhani Manoochehr Fathollahi |
| author_facet | Abbas Latifi Seyyed Hamid Ahmadi Ali khanlarkhani Manoochehr Fathollahi |
| author_sort | Abbas Latifi |
| collection | DOAJ |
| description | Cylotrimethylenetrinitramine (RDX), with the chemical formula C3H6N6O6,is an energetic organic molecule used widely in military and industrial commodities ofexplosives. By stimulating RDX through exerting temperature or mechanical conditionssuch as impact or friction, decomposition reaction occurs at a very high rate. Moleculardynamics techniques and LAMMPS code with Reactive Force Field (ReaxFF) potentialwere employed to simulate initiation of RDX. Potential energy variations of the systemwere calculated over time for five different temperatures up to 100 ps. The products ofdecomposed system with respect to time were calculated at each stage of stimulation fordifferent values of temperature and thermal initiation stimulation energy in NVT andNVE ensembles. The activation energy of decomposition was calculated 20.230kcal.mol-1 through Arrhenius equation. The minimum required temperature to produceH2 with temperature decomposition was about 2500 K and production times for severalconditions were calculated. The amount of nitrogen and hydrogen production wereincreased with raising temperature and reached the maximum value at 3000 K. Theminimum impetus energy required to form the light species H2 is 66 kcal.mol-1.` |
| first_indexed | 2024-04-09T18:40:37Z |
| format | Article |
| id | doaj.art-605ed8c00d554168b06c19c994132d66 |
| institution | Directory Open Access Journal |
| issn | 2423-7361 2538-2489 |
| language | English |
| last_indexed | 2024-04-09T18:40:37Z |
| publishDate | 2018-10-01 |
| publisher | Islamic Azad University, Marvdasht Branch |
| record_format | Article |
| series | Journal of Optoelectronical Nanostructures |
| spelling | doaj.art-605ed8c00d554168b06c19c994132d662023-04-11T05:09:41ZengIslamic Azad University, Marvdasht BranchJournal of Optoelectronical Nanostructures2423-73612538-24892018-10-013415343252Simulation of RDX Decomposition Interacting with Shock Wave via Molecular DynamicsAbbas Latifi0Seyyed Hamid Ahmadi1Ali khanlarkhani2Manoochehr Fathollahi3Chemistry & Chemical Engineering Research Center of Iran (CCERCI), Pajohesh Blvd,17th km of Tehran-Karaj Highway, Tehran, Iran.Chemistry & Chemical Engineering Research Center of Iran (CCERCI), Pajohesh Blvd,17th km of Tehran-Karaj Highway, Tehran, Iran.Institute of Materials and Energy, Imam Khomeini Blvd, Meshkin Dasht, Karaj, Iran.Malek-Ashtar University of Technology, Shabanlou, Babaei Highway, Lavizan, Tehran, Iran.Cylotrimethylenetrinitramine (RDX), with the chemical formula C3H6N6O6,is an energetic organic molecule used widely in military and industrial commodities ofexplosives. By stimulating RDX through exerting temperature or mechanical conditionssuch as impact or friction, decomposition reaction occurs at a very high rate. Moleculardynamics techniques and LAMMPS code with Reactive Force Field (ReaxFF) potentialwere employed to simulate initiation of RDX. Potential energy variations of the systemwere calculated over time for five different temperatures up to 100 ps. The products ofdecomposed system with respect to time were calculated at each stage of stimulation fordifferent values of temperature and thermal initiation stimulation energy in NVT andNVE ensembles. The activation energy of decomposition was calculated 20.230kcal.mol-1 through Arrhenius equation. The minimum required temperature to produceH2 with temperature decomposition was about 2500 K and production times for severalconditions were calculated. The amount of nitrogen and hydrogen production wereincreased with raising temperature and reached the maximum value at 3000 K. Theminimum impetus energy required to form the light species H2 is 66 kcal.mol-1.`https://jopn.marvdasht.iau.ir/article_3252_d20861bb16dea986b6fc62e751314a07.pdfrdxlammpsmolecular dynamicsshock wavesimulation |
| spellingShingle | Abbas Latifi Seyyed Hamid Ahmadi Ali khanlarkhani Manoochehr Fathollahi Simulation of RDX Decomposition Interacting with Shock Wave via Molecular Dynamics Journal of Optoelectronical Nanostructures rdx lammps molecular dynamics shock wave simulation |
| title | Simulation of RDX Decomposition Interacting with Shock Wave via Molecular Dynamics |
| title_full | Simulation of RDX Decomposition Interacting with Shock Wave via Molecular Dynamics |
| title_fullStr | Simulation of RDX Decomposition Interacting with Shock Wave via Molecular Dynamics |
| title_full_unstemmed | Simulation of RDX Decomposition Interacting with Shock Wave via Molecular Dynamics |
| title_short | Simulation of RDX Decomposition Interacting with Shock Wave via Molecular Dynamics |
| title_sort | simulation of rdx decomposition interacting with shock wave via molecular dynamics |
| topic | rdx lammps molecular dynamics shock wave simulation |
| url | https://jopn.marvdasht.iau.ir/article_3252_d20861bb16dea986b6fc62e751314a07.pdf |
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