TY - JOUR
T1 - Modeling cation/anion-water interactions in functional aluminosilicate structures
AU - Richards, Antony J.
AU - Barnes, Paul
AU - Collins, David R.
AU - Christodoulos, Fotis
AU - Clark, Simon M.
PY - 1995
Y1 - 1995
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0029239783&partnerID=8YFLogxK
U2 - 10.1016/0263-7855(94)00005-D
DO - 10.1016/0263-7855(94)00005-D
M3 - Article
C2 - 7794832
AN - SCOPUS:0029239783
SN - 0263-7855
VL - 13
SP - 28
EP - 35
JO - Journal of Molecular Graphics
JF - Journal of Molecular Graphics
IS - 1
ER -