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  Simulation of powder diffraction patterns of modified ordered mesoporous materials

Sauer, J., Marlow, F., & Schüth, F. (2001). Simulation of powder diffraction patterns of modified ordered mesoporous materials. Physical Chemistry Chemical Physics, 3(24), 5579-5584. doi:10.1039/B108435F.

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 Creators:
Sauer, J.1, Author           
Marlow, F.2, Author           
Schüth, F.1, Author           
Affiliations:
1Research Department Schüth, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445589              
2Research Group Marlow, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445612              

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 Abstract: Powder diffraction patterns of ordered mesoporous materials are simulated with a newly developed program, which allows investigation of the influence of any desired matter distribution in the unit cell on the diffraction pattern. The simulation process can be subdivided into two major steps. First, a unit cell is generated from SiO2 and, optionally, other building units. A weighted random placement of atoms is used to simulate the distribution of different atoms in different parts of the unit cell. This is done by a Fermi-type function, by which the probability of finding an atom on a site depends on the distance of a point from the center of a pore, leading to a smooth, continuous transition from wall to pore. Secondly, structure factors and then intensities of reflections are calculated, using the Lorentz correction and a geometric correction for powder data. The use of this program is demonstrated by the simulation of diffraction patterns, mainly for unmodified and modified SBA-15 as well as for MCM-41. Good agreement of simulated and experimental data is observed.

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Language(s): eng - English
 Dates: 2001-10-262001
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1039/B108435F
 Degree: -

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Title: Physical Chemistry Chemical Physics
  Abbreviation : Phys. Chem. Chem. Phys.
Source Genre: Journal
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Publ. Info: Cambridge, England : Royal Society of Chemistry
Pages: - Volume / Issue: 3 (24) Sequence Number: - Start / End Page: 5579 - 5584 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1