Development of a method for predictive calculation of thermochemical quantities of compounds in the condensed state

Abstract : The predictive calculation of thermodynamic quantities is an important issue in various fields of process engineering, such as energetic materials engineering, process safety and process design. In all these applications, we focus on species in condensed phase, i.e. liquid or solid. Two approaches have been developed for the prediction of thermochemical properties, based on an extension to condensed phases of calculation methods developed for ideal gas phase. The first approach is based on the additivity of group contributions. It combines a simple theory and satisfactory precision. The second uses the results of ab initio quantum calculations, which theoretically provide a totally unlimited prediction, but requires high computing power and advanced skills.
Type de document :
Communication dans un congrès
9th Mediterranean Conference on Calorimetry and Thermal Analysis (MEDICTA 2009), Jun 2009, Marseille, France. 2009
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https://hal-ensta.archives-ouvertes.fr/hal-01218047
Contributeur : Didier Dalmazzone <>
Soumis le : mardi 20 octobre 2015 - 15:00:24
Dernière modification le : jeudi 16 novembre 2017 - 17:14:19

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  • HAL Id : hal-01218047, version 1

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Didier Dalmazzone, Mohammed Ellaite. Development of a method for predictive calculation of thermochemical quantities of compounds in the condensed state. 9th Mediterranean Conference on Calorimetry and Thermal Analysis (MEDICTA 2009), Jun 2009, Marseille, France. 2009. 〈hal-01218047〉

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