DC Field | Value | Language |
---|---|---|
dc.contributor.author | Jeong, Keunhong | ko |
dc.contributor.author | Sung, Inhye | ko |
dc.contributor.author | Joo, Hyeong Uk | ko |
dc.contributor.author | Kwon, Taesoo | ko |
dc.contributor.author | Yuk, Jong Min | ko |
dc.contributor.author | Kwon, Youngjin | ko |
dc.contributor.author | Kim, Heejeong | ko |
dc.date.accessioned | 2020-06-10T08:20:06Z | - |
dc.date.available | 2020-06-10T08:20:06Z | - |
dc.date.created | 2020-06-08 | - |
dc.date.created | 2020-06-08 | - |
dc.date.issued | 2020-07 | - |
dc.identifier.citation | JOURNAL OF MOLECULAR STRUCTURE, v.1212 | - |
dc.identifier.issn | 0022-2860 | - |
dc.identifier.uri | http://hdl.handle.net/10203/274594 | - |
dc.description.abstract | High-energy-density materials in which cycloalkane hydrogens (cyclopropane, cyclobutane, cyclopentane, cyclohexane, cycloheptane, and cyclooctane) were replaced with -N-NO2 and -NO functional groups were designed and evaluated with regard to their explosive characteristics by using density functional theory calculations in combination with the Kamlet-Jacobs equations and an atoms-inmolecules analysis. Improved detonation properties with a higher sensitivity than conventional explosives such as 1,3,5-trinitro-1,3,5-triazinane and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane were predicted. Interestingly, NO-substituted structures showed substantial detonation properties with very low sensitivities. This method of substituting -NO groups on cycloalkanes supplies a firm basis for further studies on the design of new explosives. Moreover, the newly found structures may be promising candidates for developing primary explosives. | - |
dc.language | English | - |
dc.publisher | ELSEVIER | - |
dc.title | Molecular design of nitro-oxide-substituted cycloalkane derivatives for high-energy-density materials | - |
dc.type | Article | - |
dc.identifier.wosid | 000529345400008 | - |
dc.identifier.scopusid | 2-s2.0-85082846268 | - |
dc.type.rims | ART | - |
dc.citation.volume | 1212 | - |
dc.citation.publicationname | JOURNAL OF MOLECULAR STRUCTURE | - |
dc.identifier.doi | 10.1016/j.molstruc.2020.128128 | - |
dc.contributor.localauthor | Yuk, Jong Min | - |
dc.contributor.nonIdAuthor | Jeong, Keunhong | - |
dc.contributor.nonIdAuthor | Sung, Inhye | - |
dc.contributor.nonIdAuthor | Joo, Hyeong Uk | - |
dc.contributor.nonIdAuthor | Kwon, Taesoo | - |
dc.contributor.nonIdAuthor | Kwon, Youngjin | - |
dc.contributor.nonIdAuthor | Kim, Heejeong | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article; Proceedings Paper | - |
dc.subject.keywordAuthor | HEDM | - |
dc.subject.keywordAuthor | Explosive | - |
dc.subject.keywordAuthor | Detonation | - |
dc.subject.keywordAuthor | DFT | - |
dc.subject.keywordAuthor | Sensitivity | - |
dc.subject.keywordPlus | DETONATION PERFORMANCE | - |
dc.subject.keywordPlus | THERMAL-STABILITY | - |
dc.subject.keywordPlus | DFT | - |
dc.subject.keywordPlus | RICH | - |
dc.subject.keywordPlus | FAMILY | - |
dc.subject.keywordPlus | HEATS | - |
dc.subject.keywordPlus | NO2 | - |
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