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

Thommes M (2007)


Publication Type: Journal article, Original article

Subtype: other

Publication year: 2007

Journal

Publisher: Elsevier B.V.

Book Volume: 160

Pages Range: 153-160-160

Journal Issue: Characterization of Porous Solids VII

Abstract

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)]

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How to cite

APA:

Thommes, M. (2007). A Monte Carlo study of capillary condensation of krypton within realistic models of templated mesoporous silica materials. Studies in Surface Science and Catalysis, 160(Characterization of Porous Solids VII), 153-160-160.

MLA:

Thommes, Matthias. "A Monte Carlo study of capillary condensation of krypton within realistic models of templated mesoporous silica materials." Studies in Surface Science and Catalysis 160.Characterization of Porous Solids VII (2007): 153-160-160.

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