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| Nick Quirke, Imperial College London |
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Nick Quirke is Professor of Physical Chemistry and Head of the Computational, Theoretical and Structural Chemistry Section at Imperial College, University of London. He is also Director, Masters Programme in Nanomaterials and Director, Postgraduate Training. His research group conducts fundamental research in key areas of computational nanoscience (usually in collaboration with experimental groups) with strong support from EPSRC and industry in the UK, France and the USA as well as EU programmes including the Network of Excellence, INSIDE PORES. He is a Fellow of the Royal Society of Chemistry and the Institute of Nanotechnology (IoN), Editor-in-Chief of the international interdisciplinary computational Journal, Molecular Simulation, and Chairman of the Journal of Experimental Nanoscience. He is a Visiting Fellow at the National Physical Laboratory. He received the 1998 Royal Society of Chemistry Medal for Thermodynamics and Statistical Mechanics and was Royal Society / Kan Tong Po Professor in nanotechnology at the University of Hong Kong for the session 2003/2004.
Prior to joining Imperial College he was Professor of Physical Chemistry and Director, Centre for Computational Chemistry, at the University of Wales at Bangor. He joined Bangor from Paris, where he was Deputy Director of the European Centre for Computational Science and Technology, with responsibility for research and development in Computational Chemistry and Physics. His career has included positions in both academia and industry. He joined British Petroleum from Cornell University in 1984, becoming Principal Research Associate for corporate molecular modelling, directing BP's research into applications of modelling for the Exploration, Chemical and Oil businesses. From 1990 to 1999 he was adjunct professor in Chemical Engineering at Cornell University and visiting professor in Chemistry (to 1997) at the University of Southampton.
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Simulating Nanoflows
Nick Quirke, Imperial College, South Kensington, London, SW7 2AY, UK
The way fluids flow into and fill regular nanopores is of wide interest; however there is little experimental data and few validated theoretical models. Nanoscale flow is dominated by surface properties and these can be studied directly using molecular simulation of model systems.
In recent work we have considered equilibrium, steady state and transient flow in nanopores (1-5). For example we have carried out molecular dynamics simulations of carbon nanotubes imbibing oil at an oil/vapour interface at 300K (1,2). We found that the smallest (7,7) nanotubes imbibe extremely rapidly (less than or equal to 800 m/s with the penetration length L a linear function of time. We derived expressions for the penetration length L and the velocity of the imbibing oil and related both to the solid-fluid surface tensions and interfacial friction via the Maxwell coefficient. Density profiles (and the molecular structure) of the imbibing fluid in the pores have been analysed as a function of time and we have presented (1) analytical expressions for the density profiles (in x and t) of the imbibing fluid as a function of the minimum decane-pore potential and the pore surface friction. We are therefore able to provide a complete description of imbibition of decane for a wide range of nanopores.
In this lecture we review what is known concerning flow in model nanopores from theory, simulation and experiment, and present new results for dynamical properties of filled and empty nanotubes.
References
1) S Supple and N Quirke, Phys Rev Letts, 90, 14501, (2003)
2) S Supple and N Quirke, J Chem Phys, 121, 8571 (2004)
3) S Supple and N Quirke, J Chem Phys, 122, 104706 (2005)
4) M Longhurst and N Quirke, Mol Sim., 31, 135 (2005)
5) M Longhurst and N Quirke , to be published
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