NDLI: Argon and krypton adsorption on templated mesoporous silicas: molecular simulation and experiment

Content Provider	Springer Nature Link
Author	Hung, Francisco R. Bhattacharya, Supriyo Coasne, Beit Thommes, Matthias Gubbins, Keith E.
Copyright Year	2007
Abstract	In this work we report molecular simulation results for argon and krypton adsorption on atomistic models of templated mesoporous silica materials. These models add atomistic levels of detail to mesoscale representations of these porous materials, which were originally generated from lattice Monte Carlo simulations mimicking the synthesis process of templated mesoporous silicas. We generate our atomistic pore models by carving out of a silica block a ‘mathematically-smooth’ representation of the pores from lattice MC simulations. Following that procedure, we obtain a model material with mean mesopore and micropore diameters of 5.4 nm and 1.1 nm, respectively (model A). Two additional model materials were considered: one with no microporosity, and with mesopores similar to those of model A (model B), and a regular cylindrical pore (model C). Simulation results for Ar and Kr adsorption on these model materials at 77 K and 87 K shows that model A provides the best agreement with experimental data; however, our results suggest that fine-tuning the microporosity and/or the surface chemistry (i.e., by decreasing the density of OH groups at the pore surface) of model A can lead to better agreement with experiments. The filling of the mesopores in model materials A and B proceeded via a classical capillary condensation mechanism, where the pores fill at slightly different pressures. This observation contrasts with what was observed in our previous study (Coasne, et al. in Langmuir 22:194–202, 2006), where we considered atomistic silica mesopores with an important degree of surface roughness at length scales below 10 Å, for which we observed a quasi-continuous mesopore filling involving intermediate phases with liquid-like “bridges” and gas-like regions. These results suggest that pore surface roughness, and other morphological features such as constrictions, play an important role in the mechanism of adsorption and filling of the mesopores.
Starting Page	425
Ending Page	437
Page Count	13
File Format	PDF
ISSN	09295607
Journal	Adsorption
Volume Number	13
Issue Number	5-6
e-ISSN	15728757
Language	English
Publisher	Springer US
Publisher Date	2007-09-21
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Templated mesoporous silica materials MCM-41 SBA-15 Gas adsorption Molecular simulation Monte Carlo Engineering Thermodynamics, Transport Phenomena Industrial Chemistry/Chemical Engineering Surfaces and Interfaces, Thin Films
Content Type	Text
Resource Type	Article
Subject	Chemistry Chemical Engineering Surfaces and Interfaces

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