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Characterisation and improvement of sorption materials with molecular modeling for the use in heat transformation applications

: Henninger, S.K.; Schmidt, F.P.; Henning, H.-M.


Adsorption 17 (2011), Nr.5, S.833-843
ISSN: 0929-5607
Fraunhofer ISE ()
Thermische Anlagen und Gebäudetechnik; Energieeffiziente Gebäude; Energieeffiziente Gebäude und Gebäudetechnik; Kühlung und Klimatisierung von Gebäuden; Wärme- und Kältespeicher; Energieeffiziente und solare Kühlung

In this paper, several materials for sorption heat transformation applications are evaluated on basis of experimental characterisation and molecular simulation methods. With regard to the application, classical zeolites, ion exchanged zeolites, aluminophosphates as well as silica-aluminophosphates have been analysed. Furthermore samples of metal organic frameworks (MOF) have been evaluated for the use in sorption heat transformation applications with very promising results. In order to understand the fundamental relationship between adsorbent microstructure and water adsorption equilibrium, molecular simulation of water adsorption in various adsorbents are employed. As a result of these simulations within the grand canonical ensemble, the number of water molecules adsorbed in thermodynamic equilibrium under given conditions of temperature and chemical potential (resp. pressure) are obtained. These data are compared with adsorption data from thermogravimetric measurements.