title: Modeling cation/anion-water interactions in functional aluminosilicate structures.
abstract: A need for the computer simulation of hydration/dehydration processes in functional aluminosilicate structures has been noted. Full and realistic simulations of these systems can be somewhat ambitious and require the aid of interactive computer graphics to identify key structural/chemical units, both in the devising of suitable water-ion simulation potentials and in the analysis of hydrogen-bonding schemes in the subsequent simulation studies. In this article, the former is demonstrated by the assembling of a range of essential water-ion potentials. These span the range of formal charges from +4e to -2e, and are evaluated in the context of three types of structure: a porous zeolite, calcium silicate cement, and layered clay. As an example of the latter, the computer graphics output from Monte Carlo computer simulation studies of hydration/dehydration in calcium-zeolite A is presented.
authors.affiliation: Department of Crystallography, Birkbeck College, London, U.K.
authors.forename: A J
authors.initials: AJ
authors.lastname: Richards
authors.forename: P
authors.initials: P
authors.lastname: Barnes
authors.forename: D R
authors.initials: DR
authors.lastname: Collins
authors.forename: F
authors.initials: F
authors.lastname: Christodoulos
authors.forename: S M
authors.initials: SM
authors.lastname: Clark
mesh_terms: D000538:Aluminum Silicates / Q000737:chemistry*; D000838:Anions / Q000737:chemistry; D017610:Calcium Compounds / Q000737:chemistry; D002412:Cations / Q000737:chemistry; D003196:Computer Graphics; D003198:Computer Simulation; D006860:Hydrogen Bonding; D007616:Kaolin / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D009010:Monte Carlo Method; D017640:Silicates / Q000737:chemistry; D014867:Water / Q000737:chemistry; D017641:Zeolites / Q000737:chemistry
chemical_list: D000538:Aluminum Silicates; D000838:Anions; D017610:Calcium Compounds; D002412:Cations; D017640:Silicates; D014867:Water; D017641:Zeolites; D007616:Kaolin; C031293:calcium silicate