Access the full text.
Sign up today, get DeepDyve free for 14 days.
Loading next page...
/lp/royal-society-of-chemistry/application-of-computer-modelling-to-the-mechanisms-of-synthesis-of-Q1QTN1RmEH
References (32)
-
Wh Dokter, van Garderen, Tpm Beelen, V. Santen, W. Bras (1995)
Homogeneous versus Heterogeneous Zeolite NucleationAngewandte Chemie, 34
-
J. Sauer (1989)
Molecular models in ab initio studies of solids and surfaces: from ionic crystals and semiconductors to catalystsChemical Reviews, 89
-
P. Sinclair, C. Catlow (1996)
Computational studies of the reaction of methanol at aluminosilicate Brønsted acid sitesJournal of the Chemical Society, Faraday Transactions, 92
-
D. Lewis, C. Freeman, C. Catlow (1995)
Predicting the Templating Ability of Organic Additives for the Synthesis of Microporous MaterialsThe Journal of Physical Chemistry, 99
-
A. Stevens, A. Gorman, C. Freeman, P. Cox (1996)
Prediction of template location via a combined Monte Carlo–simulated annealing approachJournal of the Chemical Society, Faraday Transactions, 92
-
John Thomas (1988)
Uniform Heterogeneous Catalysts: The Role of Solid‐State Chemistry in their Development and DesignAngewandte Chemie, 27
-
S. Zones, Y. Nakagawa, L. Yuen, T. Harris (1996)
Guest/Host Interactions in High Silica Zeolite Synthesis: [5.2.1.02.6]Tricyclodecanes as Template MoleculeJournal of the American Chemical Society, 118
-
M. Helmkamp, M. Davis (1995)
SYNTHESIS OF POROUS SILICATESAnnual Review of Materials Science, 25
-
S. Burkett, Mark Davis (1994)
Mechanism of Structure Direction in the Synthesis of Si-ZSM-5: An Investigation by Intermolecular 1H-29Si CP MAS NMRThe Journal of Physical Chemistry, 98
-
Joerg-R. Hill, J. Sauer (1994)
Molecular mechanics potential for silica and zeolite catalysts based on ab initio calculations. 1. Dense and microporous silicaThe Journal of Physical Chemistry, 98
-
D. Lewis, C. Catlow, G. Sankar, S. Carr (1995)
STRUCTURE OF IRON-SUBSTITUTED ZSM-5The Journal of Physical Chemistry, 99
-
P. Norby, A. Christensen, J. Hanson (1994)
In situ studies of zeolite syntheses using powder diffraction methods. Crystallization of “instant zeolite A” powder and synthesis of CoAPO-5.Studies in Surface Science and Catalysis, 84
-
A. Hagler, S. Lifson, P. Dauber (1979)
Consistent force field studies of intermolecular forces in hydrogen-bonded crystals. 2. A benchmark for the objective comparison of alternative force fieldsJournal of the American Chemical Society, 101
-
H. Gies, B. Marker (1992)
The structure-controlling role of organic templates for the synthesis of porosils in the systems SiO2/template/H2OZeolites, 12
-
D. Lewis, D. Willock, C. Catlow, J. Thomas, G. Hutchings (1996)
De novo design of structure-directing agents for the synthesis of microporous solidsNature, 382
-
K. Schröder, J. Sauer, M. Leslie, C. A.Catlow (1992)
Siting of AI and bridging hydroxyl groups in ZSM-5: A computer simulation studyZeolites, 12
-
P. Cox, A. Stevens, L. Banting, A. Gorman (1994)
Molecular Modelling Studies of Zeolite SynthesisStudies in Surface Science and Catalysis, 84
-
B. Schoeman, J. Sterte, J. Otterstedt (1994)
The synthesis of colloidal zeolite hydroxysodalite sols by homogeneous nucleationZeolites, 14
-
R. Bell, D. Lewis, P. Voigt, C. Freeman, John Thomas, C. Catlow (1994)
Computer Modelling of Sorbates and Templates in Microporous MaterialsStudies in Surface Science and Catalysis, 84
-
R. Boyett, A. Stevens, M. Ford, P. Cox (1996)
A quantitative shape analysis of organic templates employed in zeolite synthesisZeolites, 17
-
Clive Freeman, C. Catlow, John Thomas, S. Brode (1991)
Computing the location and energetics of organic molecules in microporous adsorbents and catalysts: a hybrid approach applied to isometric butenes in a model zeoliteChemical Physics Letters, 186
-
S. Garofalini, G. Martin (1994)
Molecular Simulations of the Polymerization of Silicic Acid Molecules and Network FormationThe Journal of Physical Chemistry, 98
-
N. Henson, A. Cheetham, A. Redondo, S. Levine, J. Newsam (1994)
Computer simulations of benzene in faujasite-type zeolitesStudies in Surface Science and Catalysis, 84
-
S. Blaszkowski, V. Santen (1996)
The mechanism of dimethyl ether formation from methanol catalyzed by zeolitic protonsJournal of the American Chemical Society, 118
-
R. Bohacek, C. McMartin (1994)
Multiple Highly Diverse Structures Complementary to Enzyme Binding Sites: Results of Extensive Application of a de Novo Design Method Incorporating Combinatorial GrowthJournal of the American Chemical Society, 116
-
John Evans, R. Francis, D. O′Hare, S.J. Price, S. Clark, J. Flaherty, J. Gordón, A. Nield, C. Tang (1995)
An apparatus for the study of the kinetics and mechanism of hydrothermal reactions by in situ energy dispersive x‐ray diffractionReview of Scientific Instruments, 66
-
G. Sankar, P. Wright, S. Natarajan, John Thomas, G. Greaves, A. Dent, B. Dobson, C. Ramsdale, Richard Jones (1993)
COMBINED QUEXAFS-XRD - A NEW TECHNIQUE IN HIGH-TEMPERATURE MATERIALS CHEMISTRY - AN ILLUSTRATIVE IN-SITU STUDY OF THE ZINC OXIDE-ENHANCED SOLID-STATE PRODUCTION OF CORDIERITE FROM A PRECURSOR ZEOLITEThe Journal of Physical Chemistry, 97
-
T. Harris, S. Zones (1994)
A Study of Guest/Host Energetics for the Synthesis of Cage Structures NON and CHAStudies in Surface Science and Catalysis, 84
-
O. Regev, Y. Cohen, E. Kehat, Y. Talmon (1994)
Precursors of the zeolite ZSM-5 imaged by Cryo-TEM and analyzed by SAXSZeolites, 14
-
B. Schoeman, J. Sterte, J. Otterstedt (1994)
Colloidal zeolite suspensionsZeolites, 14
-
A. Persson, B. Schoeman, J. Sterte, J. Otterstedt (1995)
Synthesis of stable suspensions of discrete colloidal zeolite (Na, TPA)ZSM-5 crystalsZeolites, 15
-
R. Shah, M. Payne, Mei-yin Lee, J. Gale (1996)
Understanding the Catalytic Behavior of Zeolites: A First-Principles Study of the Adsorption of MethanolScience, 271
- Datasource
- Royal Society of Chemistry
- Publisher site
- See Article on Publisher Site
Abstract
We present results of a study of species present during the hydrothermal synthesis of zeotype materials. We have studied the interactions of typical silica fragments, which condense to form the framework structure, with both solvent (water) and the organic molecules used as structure-directing agents. The hydrophobic nature of the fragments results in the collapse of the fragment structure on solvation, resulting in geometries far removed from their configuration in the crystalline material. The presence of the organic template provides stabilisation for the hydrated fragments, effectively shielding them from the water and allowing them to maintain their open structure. The impact of these results on possible mechanisms of crystallisation is discussed.
Journal
Faraday Discussions – Royal Society of Chemistry
Published: Jan 1, 1997