Details of Grant 

EPSRC Reference:	GR/R13265/01
Title:	Simulation Study of the Role of Molecular Shape On Transport In Microporous
Principal Investigator:	Travis, Dr KP
Other Investigators:
Researcher Co-Investigators:
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Department:	Chemical & Forensic Sciences
Organisation:	University of Bradford
Scheme:	Fast Stream
Starts:	01 March 2002	Ends:	31 January 2003	Value (£):	63,758
EPSRC Research Topic Classifications:	Chemical Structure
EPSRC Industrial Sector Classifications:	Chemicals
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Summary on Grant Application Form
Porous materials are used extensively in the industrial processes of catalysis, adsorption and separation. The efficiency of these materials frequently depends on the rate of mass transfer i.e. diffusion of the fluid through the pores or channels. Despite decades of experimental research, our knowledge of transport molecules in these confined systems is still in its infancy. Within the channels and cavities of zeolites, molecular size and shape can be critical in determining diffusion rates which in turn can have a huge effect on the efficiency of many zeolite based catalysts and adsorbents. Molecular simulation will be used to study diffusion of a series of alkanes both in a bulk environment and within the confines of nanopores to improve our understanding of the role of molecular shape on mass transport in these confined spaces. By studying a series of alkanes the aim is to understand how increasing the internal degrees of freedom of a molecule can affect diffusion rates and diffusion path in a material such as a zeolite. Alkanes can be thought of as being the building blocks of polymers. One method that will be used in this project is the method of frozen distribution sampling. This method will allow unambiguous comparisons to be made between diffusion in molecules with and without internal degrees of freedom. Such a comparison is difficult to achieve via experiment. A greater understanding of the role of shape on micropore diffusion in zeolites and microporous carbon will be obtained by studying diffusion in pores of simple geometry (slits and cylinders) as well as in a model of silicalite.
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Organisation Website:	http://www.brad.ac.uk