2022
DOI: 10.1002/admi.202201591
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Experiments‐Guided Modeling of MCM‐41: Impact of Pore Symmetry on Gas Adsorption

Abstract: by combining sol-gel synthesis with a proper surfactant templating agent. The latter was not a single solvated organic or inorganic species, but a self-assembled surfactant array. Three main mesophases are typically produced, namely, the cubic MCM-48, the lamellar MCM-50, and the hexagonal MCM-41. The latter is characterized by a regular 2D hexagonal array (P6mm space group symmetry) of highly uniform parallel non-interconnected channels, with the pore diameter depending on the specific templating agent. Compa… Show more

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Cited by 6 publications
(17 citation statements)
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“…The 3D structure of three different mesostructured silica was obtained as described in details elsewhere. [35] These three materials differed in the pore diameter, but shared the same 2D Figure 2. Density profile of pure CO 2 (top row) and CH 4 (bottom row) inside the pores of Meso-2.4 (left column), Meso-3.4 (middle column) and Meso-6.4 (right column) materials.…”
Section: Simulation Box Preparationmentioning
confidence: 99%
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“…The 3D structure of three different mesostructured silica was obtained as described in details elsewhere. [35] These three materials differed in the pore diameter, but shared the same 2D Figure 2. Density profile of pure CO 2 (top row) and CH 4 (bottom row) inside the pores of Meso-2.4 (left column), Meso-3.4 (middle column) and Meso-6.4 (right column) materials.…”
Section: Simulation Box Preparationmentioning
confidence: 99%
“…The remaining surface O atoms were treated through an in-house computer code, [35] to possibly match the SS-NMR experimental f) This model was referred to as MCM-41/BJH in a previous publication; [35] g) This model was referred to as MCM-41/DFT in a previous publication. [35] ratio (the index refers to the number of ─O─Si─O─ linkages to the material bulk). In the case of Meso-2.4, all the surface O atoms were hydrogenated to obtain the surface ─Si─OH groups.…”
Section: Simulation Box Preparationmentioning
confidence: 99%
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