A Monte Carlo study of capillary condensation of krypton within realistic models of templated mesoporous silica materials.

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Details zur Publikation

Autorinnen und Autoren: Thommes M
Zeitschrift: Studies in Surface Science and Catalysis
Verlag: Elsevier B.V.
Jahr der Veröffentlichung: 2007
Band: 160
Heftnummer: Characterization of Porous Solids VII
Seitenbereich: 153-160-160
ISSN: 0167-2991


Mol. simulations of Kr adsorption at 87 and 100 K in 3 atomistic silica mesopores with an av. pore diam. of 6.4 nm are reported: (i) a pore that keeps the morphol. features of a MCM-41 mesoscale model, generated from lattice Monte Carlo simulations mimicking its fabrication process; (ii) a smooth, regular cylindrical pore; and (iii) a cylindrical pore with constriction. Surface roughness and structural defects significantly affect Kr adsorption: marked differences were obsd. in the adsorption isotherms, isosteric heat curves and pore filling mechanisms for the 3 pore models. The mol.-level surface disorder for the first pore model is too high, but its roughness at larger length scales (10-50 Å), as detd. from simulated SANS spectrum, is in agreement with exptl. results. The dense phase of Kr inside the 3 pore models exhibits a liq.-like global structure, even though the temps. considered are well below the bulk triple point. [on SciFinder(R)]

FAU-Autorinnen und Autoren / FAU-Herausgeberinnen und Herausgeber

Thommes, Matthias Prof. Dr.
Lehrstuhl für Thermische Verfahrenstechnik

Zuletzt aktualisiert 2019-27-02 um 20:53