Computer Simulation Studies of Zeolite Structure
- 1 May 1988
- journal article
- research article
- Published by Taylor & Francis in Molecular Simulation
- Vol. 1 (4), 207-224
- https://doi.org/10.1080/08927028808080944
Abstract
This paper describes the use of lattice energy minimization to obtain structural information on zeolites. Examples are given of the use of this technique in the study of non-framework cation distributions, and in energy minimization of complete structures. The zeolites faujasite. zeolite A and silicalite are considered.Keywords
This publication has 10 references indexed in Scilit:
- Crystal energy calculations from strontium ions in zeolite AThe Journal of Physical Chemistry, 1984
- Crystal structure of dehydrated strontium-exchanged zeolite A. Absence of near-zero-coordinate strontium(2+) ion. Presence of aluminum complexJournal of the American Chemical Society, 1982
- Computer Simulation of SolidsPublished by Springer Nature ,1982
- Crystal structure and structure-related properties of ZSM-5The Journal of Physical Chemistry, 1981
- Accurate redetermination of crystal structure of dehydrated zeolite A. Absence of near zero coordination of sodium. Refinement of silicon,aluminum-ordered superstructureJournal of the American Chemical Society, 1980
- Near zero coordinate calcium(2+) and strontium(2+) in zeolite A. Crystal structures of dehydrated Ca6-A and Sr6-AJournal of the American Chemical Society, 1978
- Theory for the Forces between Closed-Shell Atoms and MoleculesThe Journal of Chemical Physics, 1972
- Location of univalent cations in synthetic zeolites of the Y and X type with varying silicon to aluminum ratio. II. Dehydrated potassium exchanged formsThe Journal of Physical Chemistry, 1972
- A Rapidly Convergent Descent Method for MinimizationThe Computer Journal, 1963
- Theory of the Dielectric Constants of Alkali Halide CrystalsPhysical Review B, 1958