| EPSRC Reference: |
GR/N21772/01 |
| Title: |
SIMULATING ADSORPTION AND DIFFUSION IN MICROPOROUS MATERIALS |
| Principal Investigator: |
Bates, Professor S |
| Other Investigators: |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Sch of Physics and Astronomy |
| Organisation: |
University of Edinburgh |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 April 2000 |
Ends: |
30 June 2003 |
Value (£): |
62,102
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| EPSRC Research Topic Classifications: |
| Materials Characterisation |
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| EPSRC Industrial Sector Classifications: |
| Manufacturing |
Chemicals |
| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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The efficient, accurate simulation of materials and the chemical transformations they catalyse is a long-standing goal of computational science. Recent advances in hardware technology and software methodology have enabled simulation to stand alongside traditional experimentation as a complimentary research tool. Innovative computational procedures, coupled with increased raw computing power, are pointing the way forward to simulations on the micron / microsecond scale, rather than the Angstrom / picosecond scale.This proposal concerns the simulation of adsorption and diffusion of chain and ring hydrocarbons in microporous materials, a valuable class of industrial catalysts. A novel computational approach is used, based on a biased Monte Carlo method, which has been shown to be orders of magnitude more efficient compared to conventional methods. The technique has already been shown to provide valuable information which may in inaccessible to experimental investigations. The project intends to build on these successes by expanding the capability of the technique to consider a wider range of adsorbates of industrial relevance.A major component of the research is development, including extension of code to perform the simulations plus development of parameters that describe interactions between adsorbate and micropore cavity. The development process will be complemented by rigorous testing.
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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
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| Date Materialised |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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| Project URL: |
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| Further Information: |
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| Organisation Website: |
http://www.ed.ac.uk |