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Modelling of hydrated Ca-rich zeolites

Lewis, DW; Ruiz-Salvador, AR; Almora-Barrios, N; Gomez, A; Mistry, M; (2002) Modelling of hydrated Ca-rich zeolites. MOLECULAR SIMULATION , 28 (6-7) 649 - 661. 10.1080/08927020290030189.

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Abstract

The successful modelling of the structure of two hydrated calcium-rich natural zeolites is described, showing how modelling can reproduce their complex structure, in excellent agreement with experiment. Furthermore, we demonstrate how such methods are able to determine the preferred Al ordering in the mineral Goosecreekite. The dehydration behaviour of Goosecreekite is also predicted. The interatomic potentials for water, evaluated here, axe found to be robust and transferable to zeolitic materials.

Type:Article
Title:Modelling of hydrated Ca-rich zeolites
Location:UNIV READING, READING, ENGLAND
DOI:10.1080/08927020290030189
Keywords:natural zeolites, Goosecreekite, Gismondine, modelling, hydration, MOLECULAR-DYNAMICS, ALUMINUM DISTRIBUTION, WATER-ADSORPTION, CLINOPTILOLITE, GOOSECREEKITE, DEHYDRATION, HEULANDITE, SIMULATION
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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