Modelling of hydrated Ca-rich zeolites

Dewi W. Lewis Centre for Theoretical and Computational Chemistry, Department of Chemistry, University College London, 20 Gordon St., London, WC1H 0AJ, UK

A. Rabdel Ruiz-Salvador Zeolites Engineering Laboratory, IMRE--Faculty of Physics, University of Havana, Havana, 10400, Cuba; Computational and Theoretical Materials Science Group, Faculty of Physics, University of Havana, Havana, 10400, Cuba

Neyvis Almora-Barrios Zeolites Engineering Laboratory, IMRE--Faculty of Physics, University of Havana, Havana, 10400, Cuba; Structural Analysis Laboratory, IMRE--Faculty of Physics, University of Havana, Havana, 10400, Cuba

Ariel Gómez Computational and Theoretical Materials Science Group, Faculty of Physics, University of Havana, Havana, 10400, Cuba; Structural Analysis Laboratory, IMRE--Faculty of Physics, University of Havana, Havana, 10400, Cuba

Manisha Mistry Centre for Theoretical and Computational Chemistry, Department of Chemistry, University College London, 20 Gordon St., London, WC1H 0AJ, UK

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, are found to be robust and transferable to zeolitic materials.

Keywords:

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Modelling of hydrated Ca-rich zeolites

Related Research Data

Information for

Open access

Opportunities

Help and information

Modelling of hydrated Ca-rich zeolites

Abstract

Reprints and Corporate Permissions

Academic Permissions

Related Research Data

Related research

To cite this article:

Download citation

Information for

Open access

Opportunities

Help and information

Keep up to date

Your download is now in progress and you may close this window

Login or register to access this feature