ACCELERATED APPROACH TO NONFRAMEWORK CATION PLACEMENT IN CRYSTALLINE MATERIALS

Authors
GORMAN AM FREEMAN CM KOLMEL CM NEWSAM JM
Citation
Am. Gorman et al., ACCELERATED APPROACH TO NONFRAMEWORK CATION PLACEMENT IN CRYSTALLINE MATERIALS, Faraday discussions, (106), 1997, pp. 489-494
Citations number
39
Journal title
Faraday discussions → ACNP
ISSN journal
13596640
Issue
106
Year of publication
1997
Pages
489 - 494
Database
ISI
SICI code
1359-6640(1997):106<489:AATNCP>2.0.ZU;2-F
Abstract
A molecular simulation technique for the efficient energy-based placem ent of cations within a matrix is described. The method is based on th e use of non-bonded energy grids and rapid grid operations and is show n to reproduce known cation distributions efficiently. Results are rep orted for a range of inorganic and microporous materials.