The work is focused on the obtaining thermochemical properties of the linear polynitramines to predict their detonation properties. The basic thermochemical parameters are enthalpies ?f H° (298,g) in the gas and solid phase as well. The values of the enthalpy in the gas phase were obtained at a theoretical level by quantum chemical DFT calculations using both an isodesmic reactions and direct thermochemical G-Gaussian recipes. Conversion to the enthalpy in the solid phase ?f H° (298,s) was carried out using sublimation enthalpies ?s H° (298,g) obtained on the empirical level. The results were mutually compared and correlated with the structure of the linear polynitramines.
Identifer | oai:union.ndltd.org:nusl.cz/oai:invenio.nusl.cz:216763 |
Date | January 2011 |
Creators | Teplá, Romana |
Contributors | Pekař, Miloslav, Friedl, Zdeněk |
Publisher | Vysoké učení technické v Brně. Fakulta chemická |
Source Sets | Czech ETDs |
Language | Czech |
Detected Language | English |
Type | info:eu-repo/semantics/masterThesis |
Rights | info:eu-repo/semantics/restrictedAccess |
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