Modelling of hydrated Ca-rich zeolites.
649 - 661.
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.
|Title:||Modelling of hydrated Ca-rich zeolites|
|Location:||UNIV READING, READING, ENGLAND|
|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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