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Details of Grant 

EPSRC Reference: GR/R87178/01
Title: Multiscale modelling of transport in nanoporous carbons: Towards de novo design
Principal Investigator: Biggs, Professor MJ
Other Investigators:
Seaton, Professor N
Researcher Co-Investigators:
Project Partners:
Defence Science & Tech Lab DSTL
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
EPSRC Research Topic Classifications:
Catalysis & Applied Catalysis Design of Process systems
Heat & Mass Transfer Separation Processes
EPSRC Industrial Sector Classifications:
Chemicals Food and Drink
Pharmaceuticals and Biotechnology R&D
Related Grants:
Panel History:  
Summary on Grant Application Form
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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