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EPSRC Reference: GR/N19229/01
Title: MOLECULAR MODELLING STUDIES OF STRUCTURE AND DYNAMICS IN POROUS ORGANIC-INORGANIC HYBRID SOLIDS
Principal Investigator: Cox, Dr P
Other Investigators:
Researcher Co-Investigators:
Project Partners:
Department: Sch of Pharmacy & Biomedical Sciences
Organisation: University of Portsmouth
Scheme: Standard Research (Pre-FEC)
Starts: 01 October 2000 Ends: 30 September 2003 Value (£): 54,304
EPSRC Research Topic Classifications:
Catalysis & Applied Catalysis Materials Characterisation
EPSRC Industrial Sector Classifications:
Chemicals Pharmaceuticals and Biotechnology
Energy No relevance to Underpinning Sectors
Related Grants:
GR/N19038/01
Panel History:  
Summary on Grant Application Form
The aim of this work is to use molecular modelling methods to study the structure and dynamics of novel microporous organic/inorganic hybrid materials. We will model the effect of the arrangement and motion of the organic 'linings' of the internal surfaces of these solids on the mobility of adsorbed molecules. The work will focus on the study of phosphonate and dicarboxylates as well-defined solids of this kind. This work will complement a linked experimental investigation into these materials that will provide extensive structural and dynamical information on these systems, enabling the modelling approaches adopted to be validated. The results will be used to provide a physiochemical basis for the application and optimisation of these new types of materials in adsorption technologies (chromatography, natural gas storage, seperation) and choosing conditions for their use in catalytic applications. In particular we expect these solids to possess complementary properties to those of the more conventional zeolites, and consequently we are looking for novel selectivities in adsorption and catalysis.
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Organisation Website: http://www.port.ac.uk