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Details of Grant 

EPSRC Reference: GR/S79398/01
Title: Modelling of microreactors: An integrated multi-scale approach
Principal Investigator: Theodoropoulos, Professor C
Other Investigators:
Researcher Co-Investigators:
Project Partners:
Department: Chem Eng and Analytical Science
Organisation: University of Manchester, The
Scheme: First Grant Scheme Pre-FEC
Starts: 01 August 2004 Ends: 30 April 2008 Value (£): 102,776
EPSRC Research Topic Classifications:
Design of Process systems Reactor Engineering
EPSRC Industrial Sector Classifications:
Chemicals Pharmaceuticals and Biotechnology
Related Grants:
Panel History:  
Summary on Grant Application Form
The proposed research aims to construct an integrated computational framework for the modelling of microreactors, which are miniaturised reaction systems with extreme potential for the production of fine chemicals, pharmaceuticals and energy (e.g. synthesis gas and hydrogen for fuel cells) and also for emissions reduction and pollution control.Microreactors possess a number of properties, due to their small dimensions, that can offer significant advantages over conventional reactors on the quality and the rate of production, as well as on the speed of process development. Multi-scale models will be developed that will accurately model both macroscopic transport phenomena (flow, heat and mass transfer), employing Computational Fluid Dynamics (CFD) techniques, and chemical reactions in the microreactor (catalytic processes) that take place at much smaller time and length scales, using atomistic simulations based on the kinetic Monte Carlo (MC) method. CFD and MC simulations will be coupled through the development of coarse-graining methodologies, i.e. techniques to extract macroscopic (coarse) information from atom istic/molecular simulations, in order to construct integrated CFD/MC algorithms. Massively parallel computations will be exploited for the solution of the large-scale CFD models utilising the CSAR national supercomputing facilities at the University of Manchester. Parallel Monte Carlo simulators will be also developed in order to construct coarse-graining techniques that will enable atomistic simulators to accurately model important phenomena such as surface diffusion, which cannot be currently modelled with molecular/atomistic simulations due to the extreme computational demands.Case studies will be drawn from well-studied, industrially-important catalytic oxidation processes, and comparisons with experimental data will be made. Extensive parametric studies will be conducted to validate the results and to investigate the highly complex behaviour of these systems. Optimisation studies using the CFD/MC algorithm in conjunction with novel numerical methodologies will be performed to identify optimal microreactor structures and operating policies.This work is expected to elucidate the unique properties of microreactor systems and enhance their applicability for well-established and for novel chemical and biochemical processes. Its objectives are relevant to a recent EPSRC call focusing on high throughput methods and associated new techniques. Furthermore, we expect the ideas and techniques developed in this project to have an impact in the significant multi-disciplinary research area of coarse-graining methodologies and multi-scale modelling.
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Organisation Website: http://www.man.ac.uk