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dc.contributor.authorLiu, Min-Hsienen_US
dc.contributor.authorLin, Chun-Chihen_US
dc.date.accessioned2020-03-02T03:23:24Z-
dc.date.available2020-03-02T03:23:24Z-
dc.date.issued2020-03-01en_US
dc.identifier.issn0020-7608en_US
dc.identifier.urihttp://dx.doi.org/10.1002/qua.26117en_US
dc.identifier.urihttp://hdl.handle.net/11536/153703-
dc.description.abstractTheoretical work was performed based on experimental methods described in the literature to simulate and explore feasible routes for the synthesis of energetic octanitrocubane (ONC) and polynitrocubane derivatives. In respective gaseous and liquidous environments, using cubane as the raw material, ONC was successfully synthesized through carboxylation, amination, oxidation and nitration stages, and the related reaction energy barriers were simultaneously acquired. In particular, the polyparametric calibrated gaseous molecular formation enthalpy and the group additivity approach-estimated molecular density were incorporated using the Kamlet-Jacobs equation to evaluate the detonation performance of polynitrocubane derivatives. Some high-energy-density derivatives were found to have superior characteristics as compared with traditional hexagon (RDX) and octagon (HMX) explosives.en_US
dc.language.isoen_USen_US
dc.subjectdetonation performanceen_US
dc.subjectKamlet-Jacobs equationen_US
dc.subjectmolecular formation enthalpyen_US
dc.subjectoctanitrocubaneen_US
dc.subjectpolyparametric calibration equationen_US
dc.titleTheoretical modeling of the chemical synthesis and detonation performance of polynitrocubane derivativesen_US
dc.typeArticleen_US
dc.identifier.doi10.1002/qua.26117en_US
dc.identifier.journalINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRYen_US
dc.citation.volume120en_US
dc.citation.issue5en_US
dc.citation.spage0en_US
dc.citation.epage0en_US
dc.contributor.department材料科學與工程學系zh_TW
dc.contributor.departmentDepartment of Materials Science and Engineeringen_US
dc.identifier.wosnumberWOS:000512129100008en_US
dc.citation.woscount0en_US
Appears in Collections:Articles