Browsing by Author "Liu, Min-Hsien"

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Comparative modeling of improved synthesis of energetic dinitrobenzofuroxan (DNBF) derivatives
(2020-08-19)
Liu, Yung-Hsien
;
Wu, Yi-Huan
;
Li, Jin-Shuh
;
Liu, Min-Hsien
;
材料科學與工程學系
Quantum chemical theoretical computation was performed on gaseous molecular reaction systems to simulate parallel synthesis of energetic primary explosive precursor 4,6-dinitrobenzofuroxan (4,6-DNBF) and its isomeric derivatives. Related polarized continuum model (PCM) and Materials Studio (MS/forcite) energies were collected via kinetic rate and thermodynamic equilibrium analyses, enabling comparison of and suggestions as to suitable reaction conditions (reaction temperature, reagent concentration, mixed acid ratio) together with feasible pathways to obtain a high production yield of the research target. In summary, at a low reaction temperature of 278 K, 1.0 M 4-nitrobenzofuroxan (or 5,6-nitrobenzofuroxan) could be nitrated using concentrated nitric acid/sulfuric acid at a 1 to 2 volume ratio to efficiently and rapidly produce 4,6-dinitro-benzofuroxan (or 5,6-dinitrobenzofuroxan), in agreement with the experimental results reported in the literature.
Theoretical modeling of the chemical synthesis and detonation performance of polynitrocubane derivatives
(2020-03-01)
Liu, Min-Hsien
;
Lin, Chun-Chih
;
材料科學與工程學系
;
Department of Materials Science and Engineering
Theoretical 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.
Theoretical modeling of the chemical synthesis and detonation performance of polynitrocubane derivatives
(1970-01-01)
Liu, Min-Hsien
;
Lin, Chun-Chih
;
材料科學與工程學系
;
Department of Materials Science and Engineering
Theoretical 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.