Salmon, Anna (2006) Développement d'une méthode prédictive de calcul des enthalpies de formation en phase solide de molécules organiques - Application aux matériaux énergétiques Thesis, ?? institution/ensmp ??.
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Design of new performing energetic materials requires several thermochemical data, especially enthalpy of formation, in view of a probable synthesis. The great majority of energetic molecules being solids, the purpose of this thesis is to develop a group contribution method predicting standard enthalpies of formation of solid compounds containing atoms of carbon, hydrogen, oxygen, and above all nitrogen. The ultimate goal is to estimate these properties with an error no larger than 500 J.g-1. Two approaches were investigated : one direct and the other one indirect. The first method proved to be the most successful. Research done showed that the enthalpies of formation in the solid phase of 75% of the studied compounds (i.e. a whole set of 1 017 molecules) are represented with a mean residual of 5.7 kJ.mol-1. The rms deviation calculated is 298.4 J.g-1 (which is 1.7 times less than the maximum error required). Results observed owing to the method developed on a fairly large number of compounds, and notably on energetic molecules, were compared with results obtained due to other techniques (group contribution methods and semi-empirical methods). A great deal of experiment was done. Standard enthalpies of formation in the solid phase were measured by static bomb combustion calorimetry for twenty-five organic compounds.
|Item Type:||Thesis (Thesis)|
|Subjects:||Chemistry, Physical Chemistry and Chemical Engineering|
|Deposited By:||Claudine Abauzit|
|Deposited On:||26 juin 2007 02:20|
|Dernière modification:||05 juin 2013 09:13|
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