Summary
Molecular modelling techniques have demonstrated their power as helpful tools in the design of molecular sieves. Seeking to automate and optimise this step of the design process in the field of zeolite structure-property relationship studies, we present a computerised procedure for the acquisition of the visual perception of a zeolite three-dimensional structure, and the interpretation of the structure in terms of elementary structural units. The memorisation of the visual perception in a semantic network form, the prospects for its chemical interpretation and its usefulness in an artificial intelligence-oriented structure-property study, as if a ‘seeing’ computer, instead of the chemist, observes another computer screen, are presented.
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Derouane, E.G., B.Nagy, J., Fernandez, C., Gabelica, Z., Laurent, E. and Maljean, P., Appl. Catal. Lett., 40 (1988) L1.
Derouane, E.G. and Vanderveken, D.J., Appl. Catal., 45 (1988) L15.
Derouane, E.G., In Barthomeuf, D., Derouane, E.G. and Hölderich, W. (Eds.) Guidelines for Mastering the Properties of Molecular Sieves, Plenum Press, New York, NY, 1990, pp. 225–299.
Meier, W.M. and Olson, D.H., Atlas of Zeolite Structure Types, 3rd ed., Butterworth-Heinemann, London, 1992.
Vercauteren, D.P., Leherte, L., Vanderveken, D.J. and Derouane, E.G., In Doyama, M., Kihara, J., Tanaka, M. and Yamamoto, R. (Eds.) Computer-Aided Innovation of New Materials II, Elsevier, Amsterdam, 1993, pp. 997–1002.
Glasgow, J.I. and Papadias, D., Cognitive Sci., 16 (1992) 355.
Meier, W.M., Molecular Sieves, Society for Chemical Industry, London, 1968, p. 10.
Barrer, R.M., Hydrothermal Chemistry of Zeolites, Academic Press, London, 1982, pp. 1–42.
Newsam, J.M. and Treacy, M.M.J., ZEOFILE: A Stack of Zeolite Structure Types, Biosym Technologies, Inc., San Diego, CA, 1992.
Newsam, J.M. and Treacy, M.M.J., Zeolites, 13 (1993) 183.
Smith, J.V., Chem. Rev., 88 (1988) 149.
Andries, K.J. and Smith, J.V., In Higgins, J.B., Von Ballmoos, R. and Treacy, M.M.J. (Eds.) Proceedings of the 9th International Zeolite Conference, Montreal, Butterworth-Heinemann, London, 1992, p. RP190.
Van Koningsveld, H., Zeolites, 12 (1992) 114.
Randic, M., J. Math. Chem., 9 (1992) 97.
Shultz, H.P. and Shultz, T.P., J. Chem. Inf. Comput. Sci., 31 (1991) 144.
Balasubramanian, K. and Liu, X., J. Comput. Chem., 9 (1988) 406.
Müller, W.R., Szymanski, K., Knoop, J.V. and Trinajstic, N., J. Comput. Chem., 8 (1987) 173.
Meier, W.M., In Jacobs, P.A. and Van Santen, R.A. (Eds.) Zeolites: Facts, Figures, Future, Elsevier, Amsterdam, 1989, pp. 691–699.
Glasgow, J.I., Fortier, S. and Allen, F.H., In Proceedings of the 7th IEEE Conference on Artificial Intelligence Applications, Miami Beach, FL, February 1991, IEEE Computer Society, Los Alamitos, CA, pp. 98–105.
Glasgow, J.I., Fortier, S. and Allen, F.H., In Proceedings of the AAAI Workshop on AI Approaches to Classification and Pattern Recognition in Molecular Biology, Anaheim, CA, July 1991, pp. 1–12.
Rich, E., Artificial Intelligence, International Student Edition, MacGraw-Hill, London, 1991.
Galli, E., Passaglia, E. and Zanazzi, P.F., Neues Jahrb. Mineral. Monatsh., 1982 (1982) 145.
More, T., Notes on Diagrams, Logic and Operations of Array Theory, Technical Report G320-2137, IBM Scientific Center, Cambridge, MA, 1981.
Jenkins, M.A. and Glasgow, J.I., A Logical Basis for Nested Array Data Structures, Technical Report TR-87-205, Queen's University, Kingston, ON, 1987.
Brunner, G.O., Zeolites, 13 (1993) 592.
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Latour, T., Leherte, L., Derouane, E.G. et al. Computerised structural analysis of zeolitic networks: Conceptualisation of a zeolite scene through graphs comparison. J Computer-Aided Mater Des 1, 265–284 (1994). https://doi.org/10.1007/BF00712852
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DOI: https://doi.org/10.1007/BF00712852