Aluminum distribution in low Si/Al zeolites: dehydrated Na-clinoptilolite

Article Abstract:

Periodic lattice simulation methods are used in studying the siting and distribution of Al atoms in the zeolite clinoptilolite. It is the most common naturally occurring zeolite and is isostructural with heulandite. It belongs to the seventh Breck classification group with 4-4-1 secondary building units. The lattice energy has been calculated using the Ewald method for summation of the long-range interactions and direct summation of the short-range interactions. Results show Al atoms have a high preference for T2 sites and have low occupancy of the T5 sites.

Analysis, Aluminum, Aluminum (Metal), Zeolites, Atomic structure, Electron configuration

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Development of a new interatomic potential for the modeling of Ligand field effects

Article Abstract:

The energy and analytical derivatives as well as the symmetry adaptation of algorithms in detail are presented. An interatomic potential based on the angular overlap model is developed in order to model compounds containing 'nonspherical' transition metal ions.

Science & research, Chemistry, Physical and theoretical, Physical chemistry, Metal ions, Atomic properties

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Molecular modeling of carbonaceous compounds formed inside the pores of FER zeolite during skeletal isomerization of n-butene

Article Abstract:

Modeling studies of various molecules within the ferrierite pore system are presented. It was possible to calculate the minimum energy locations of coke molecules.

Isomerization, Butylene, Coke

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