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Details of Grant 

EPSRC Reference: GR/J34804/01
Title: MOLECULAR MODELLING OF ZEOLITE SYNTHESIS
Principal Investigator: Cox, Dr P
Other Investigators:
Banting, Dr L
Researcher Co-Investigators:
Project Partners:
Department: Chemistry
Organisation: University of Portsmouth
Scheme: Standard Research (Pre-FEC)
Starts: 14 March 1994 Ends: 13 March 1995 Value (£): 33,346
EPSRC Research Topic Classifications:
Materials Synthesis & Growth
EPSRC Industrial Sector Classifications:
Construction
Related Grants:
Panel History:  
Summary on Grant Application Form
The traditional empirical development of novel zeolite catalysts usually involves adding different organic molecules to the synthesis mixture of silica and alumina. Then, if the researcher is lucky enough to synthesise a new material, its properties are tested in the hope that it has some useful applications. In this project we seek to develop an alternative approach in which a new zeolite material is designed and synthesised for a specifically targeted reaction. Molecular modelling techniques may be used to achieve this aim via the following steps:1. Derivation of potential hypothetical structures, whose viability can be assessed and geometry optimised using energy minimisation/free energy calculations.2. Modelling the catalytic reaction to target a specific hypothetical structure.3. Designing a suitable organic molecule that can be used to synthesis the targeted structure.Several papers have been published in the literature on steps 1 and 2 above. Step 3 will be addressed by using a variety of modelling techniques including Quantitative Structure Activity Relationship (QSAR), molecular mechanics and molecular dynamics techniques to investigate template-framework interactions and to formulate the rules for template design. This work will then be integrated with experimental work at Portsmouth to aid zeolite synthesis.
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Further Information:  
Organisation Website: http://www.port.ac.uk