| EPSRC Reference: |
GR/R87178/01 |
| Title: |
Multiscale modelling of transport in nanoporous carbons: Towards de novo design |
| Principal Investigator: |
Biggs, Professor MJ |
| Other Investigators: |
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| Project Partners: |
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| Department: |
Sch of Chemical Engineering |
| Organisation: |
University of Edinburgh |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 February 2003 |
Ends: |
30 June 2006 |
Value (£): |
186,800
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| EPSRC Research Topic Classifications: |
| Catalysis & Applied Catalysis |
Design of Process systems |
| Heat & Mass Transfer |
Separation Processes |
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| EPSRC Industrial Sector Classifications: |
| Chemicals |
Food and Drink |
| Pharmaceuticals and Biotechnology |
R&D |
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| Panel History: |
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Summary on Grant Application Form |
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Nanoporous carbons are used across industry and elsewhere for separation, catalysis and energy storage and new applications are constantly bein developed. Although fluid transport often plays a critical role in these applications, it is given only superficial consideration in the material design process as current methods cannot either: (1) predict transport coefficients without extensive experimentation, or (2) connect the transport coefficier to material design parameters. Both failings significantly limit innovation and make consideration of fluid transport costly and time consuming. Pore network models can address both these issues but standard implementations do not explicitly include pore-level heterogeneity and have not been widely validated. We propose, therefore, to develop a validated hybrid molecular simulation/pore network (MS/PN) model that includes pore-level heterogeneity with a view to deploying it for de novo design. Development of the validated hybrid model will be undertaken using the Virtual Porous Solid approach as it allows precise identification of the reasons for the failure of course-grained models such as the hybrid model. Once a satisfactory hybrid MS/PN model has been identified, it shall be tested against experimental data. Molecular simulation shall also be used to correlate transport behaviour with structural and chemical features of nanoporous carbons.
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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 |