| EPSRC Reference: |
GR/R26405/01 |
| Title: |
A Non-Equilibrium Molecular Dynamics Investigation of the Transport of Flexible Polymer Chains Across Thin Porous Membranes |
| Principal Investigator: |
Allen, Professor S |
| Other Investigators: |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Chemical Engineering |
| Organisation: |
Queen's University of Belfast |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
24 September 2001 |
Ends: |
23 September 2004 |
Value (£): |
62,804
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| EPSRC Research Topic Classifications: |
| Complex fluids & soft solids |
Continuum Mechanics |
| Heat & Mass Transfer |
Separation Processes |
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| EPSRC Industrial Sector Classifications: |
| Manufacturing |
Chemicals |
| Healthcare |
Pharmaceuticals and Biotechnology |
| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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Porous materials have been and are widely used in the Chemical Process Industry (CPI) for a diverse range of applications, such as gas adsorption, membrane separation (including chromatographic separation) and also in catalysis. Theoretical models for the transport processes taking place have been developed to both aid in the understanding of these processes and in system design. More recently, porous materials have seen increasingly specialist applications, particularly in the area of bio-separation and immunisolation. Here, microfabrication technology, such as is used in the electronics industry, has allowed the manufacture of membranes with well controlled and uniform pore sizes down to 18 nm, and are significantly more selective in terms of diffusant size than conventional polymer membranes. In a like manner, more sophisticated, composite (hybrid organic-inorganic) membranes are being studied which show improved permselectivity.With the advent of these new, thin, porous membranes, and the subsequent extension of their use, there exists a need to provide insight into the molecular mechanisms taking place during the transport of species across them. In particular, polymer chain transport, where important bioapplications exist. It is the aim of this project to extend molecular simulation work already started for porous membranes to larger diffusants, with a view to probing the influence of polymer chain length and pore entrance effects on the transport process. Non-equilibrium molecular dynamics (NEMD) will be employed to study the flow of chain molecules of increasing length through model thin, porous membranes for a series of membrane thicknesses. In this technique, two fixed volumes, separated by a model thin porous membrane, are maintained at two fixed chemical potentials and the flow and diffusion through this interstitial region is monitored This technique will allow for the simulation of the transport process under realistic conditions. The work will begin by considering realistic, atomistically detailed molecular species. Following this, a coarse grained approach will be developed allowing the study of chain molecules of greater length scales. This research work will be conducted through a Project Studentship under the guidance of Dr. Damian A. Mooney (School of Chemical Engineering, The Queen's University of Belfast)
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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.qub.ac.uk |