Research

Zeolite Pictures

Minima - These are potential energy minima of a small probe molecule (Argon). The colors indicate how the space that the minimum occupies is classified. For example, most of the blue corresponds to intersection regions.

Sitemaps - These pore filling representations serve to identify what areas are accessible to the probe molecule's (Argon) center of mass. The volume displayed is an iso-potential contour somewhere between 50 and 100 kJ/mol. The colors are identical to the the color of the minimum that a probe molecule at that point would move into at zero Kelvin. A steepest descent technique was used to map the grid points into their respective minima. The result is a convenient partitioning of the pore volume into "sites" that are separated by potential energy barriers. For viewing clarity, the site divisions in FAU are artifical and do not represent true energy barriers.

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Code

Description

Minima

Sitemap

BOG

Boggsite, 10-ring and 12-ring pores, (3D)

CIT1

CIT1, non-orthogonal 10-ring and 12-ring pores (3D)

FAU

Faujasite, large supercages and 12-ring windows, (3D)

FER

Ferrierite, 8-ring and 10-ring pores (2D)

MFI

Silicalite, 10-ring zig-zag and 10-ring straight pores (3D)

MOR

Mordenite, 12-ring pores with side pockets (1D)