Theoretical studies on the thermodynamic properties and detonation properties of cyclotrimethylene trinitramine (RDX) with aluminum and boron metals.
The B3LYP/6-311++G(2df,2p) density functional theory (DFT) method was used to investigate molecular geometry and thermodynamic properties of RDX and RDX derivatives containing Al and B metals. The detonation velocity (D) and detonation pressure (P), estimated by using Kamlet–Jacobs and in literature...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Turkish Chemical Society
2016-10-01
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| Series: | Journal of the Turkish Chemical Society, Section A: Chemistry |
| Subjects: | |
| Online Access: | http://dergipark.gov.tr/jotcsa/issue/27290/287301?publisher=turchemsoc |
| _version_ | 1797911897934135296 |
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| author | Nilgün Şen Bayram YÜKSEL |
| author_facet | Nilgün Şen Bayram YÜKSEL |
| author_sort | Nilgün Şen |
| collection | DOAJ |
| description | The B3LYP/6-311++G(2df,2p) density functional theory (DFT) method was used to investigate molecular geometry and thermodynamic properties of RDX and RDX derivatives containing Al and B metals. The detonation velocity (D) and detonation pressure (P), estimated by using Kamlet–Jacobs and in literature equations, respectively. Total energies (Et), frontier orbital energy (EHOMO, ELOMO), energy gap (ΔELUMO–HOMO) and theoretical molecular density (ρ) were calculated with Spartan 14 software package program. It was shown that the presence of aluminum and boron atoms affects the good thermal stabilities. The results show that the composite RDX-Al, RDX-B derivatives have higher detonation performance and higher density than RDX. RDX-Al derivatives appeared to be superior to RDX-B mixtures in terms of these parameters. These results provide information on the moleculer design of new energetic materials. |
| first_indexed | 2024-04-10T11:47:54Z |
| format | Article |
| id | doaj.art-01ea735e48604610aee24765d92e5b2e |
| institution | Directory Open Access Journal |
| issn | 2149-0120 |
| language | English |
| last_indexed | 2024-04-10T11:47:54Z |
| publishDate | 2016-10-01 |
| publisher | Turkish Chemical Society |
| record_format | Article |
| series | Journal of the Turkish Chemical Society, Section A: Chemistry |
| spelling | doaj.art-01ea735e48604610aee24765d92e5b2e2023-02-15T16:17:15ZengTurkish Chemical SocietyJournal of the Turkish Chemical Society, Section A: Chemistry2149-01202016-10-013365766810.18596/jotcsa.287301182Theoretical studies on the thermodynamic properties and detonation properties of cyclotrimethylene trinitramine (RDX) with aluminum and boron metals.Nilgün ŞenBayram YÜKSELThe B3LYP/6-311++G(2df,2p) density functional theory (DFT) method was used to investigate molecular geometry and thermodynamic properties of RDX and RDX derivatives containing Al and B metals. The detonation velocity (D) and detonation pressure (P), estimated by using Kamlet–Jacobs and in literature equations, respectively. Total energies (Et), frontier orbital energy (EHOMO, ELOMO), energy gap (ΔELUMO–HOMO) and theoretical molecular density (ρ) were calculated with Spartan 14 software package program. It was shown that the presence of aluminum and boron atoms affects the good thermal stabilities. The results show that the composite RDX-Al, RDX-B derivatives have higher detonation performance and higher density than RDX. RDX-Al derivatives appeared to be superior to RDX-B mixtures in terms of these parameters. These results provide information on the moleculer design of new energetic materials.http://dergipark.gov.tr/jotcsa/issue/27290/287301?publisher=turchemsocDFT calculationsdetonation performancealuminum and boronRDX. |
| spellingShingle | Nilgün Şen Bayram YÜKSEL Theoretical studies on the thermodynamic properties and detonation properties of cyclotrimethylene trinitramine (RDX) with aluminum and boron metals. Journal of the Turkish Chemical Society, Section A: Chemistry DFT calculations detonation performance aluminum and boron RDX. |
| title | Theoretical studies on the thermodynamic properties and detonation properties of cyclotrimethylene trinitramine (RDX) with aluminum and boron metals. |
| title_full | Theoretical studies on the thermodynamic properties and detonation properties of cyclotrimethylene trinitramine (RDX) with aluminum and boron metals. |
| title_fullStr | Theoretical studies on the thermodynamic properties and detonation properties of cyclotrimethylene trinitramine (RDX) with aluminum and boron metals. |
| title_full_unstemmed | Theoretical studies on the thermodynamic properties and detonation properties of cyclotrimethylene trinitramine (RDX) with aluminum and boron metals. |
| title_short | Theoretical studies on the thermodynamic properties and detonation properties of cyclotrimethylene trinitramine (RDX) with aluminum and boron metals. |
| title_sort | theoretical studies on the thermodynamic properties and detonation properties of cyclotrimethylene trinitramine rdx with aluminum and boron metals |
| topic | DFT calculations detonation performance aluminum and boron RDX. |
| url | http://dergipark.gov.tr/jotcsa/issue/27290/287301?publisher=turchemsoc |
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