EPSRC logo

Details of Grant 

EPSRC Reference: GR/R39870/01
Title: Systematic enumeration of crystalline networks: the complete database of possible molecular sieve structures.
Principal Investigator: Bell, Dr R
Other Investigators:
Klinowski, Professor J
Researcher Co-Investigators:
Project Partners:
Department: Davy Faraday Research Laboratory
Organisation: Royal Institution of Great Britain
Scheme: Standard Research (Pre-FEC)
Starts: 01 October 2001 Ends: 30 September 2003 Value (£): 95,799
EPSRC Research Topic Classifications:
Materials Synthesis & Growth
EPSRC Industrial Sector Classifications:
Manufacturing Chemicals
Pharmaceuticals and Biotechnology No relevance to Underpinning Sectors
Related Grants:
Panel History:  
Summary on Grant Application Form
Support is requested for a computational project aimed at producing the complete library of hypothetical zeolite frameworks, in the form of a search database of well-characterised structures. From the results of mathematical tiling theory, atomistic modelling methods will allow accurate models of frameworks to be built, and key properties relating to structure and sorption to be simulated.Together with the known zeolite structures, the database will provide a unique opportunity to examine correlations between structural parameters ar the various simulated quantities. We also propose a novel method of structural characterisation based on analysis of internal wid shape.The project will be of immense benefit to those working in the fields of catalysis, sorption and ion-exchange, and synthesis of microporous materials enabling candidate structures for synthesis to be selected on the basis of their predicted properties, as well as affording a deeper insight into structure/activity relationships in microporous materials.
Key Findings
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
Potential use in non-academic contexts
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
Impacts
Description This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
Summary
Date Materialised
Sectors submitted by the Researcher
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
Project URL:  
Further Information:  
Organisation Website: http://www.rigb.org