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Modelling the synthesis of metal-organic frameworks for continuous manufacture


Project Description

Metal-Organic Frameworks, or MOFs for short, are exciting nanoporous materials at the forefront of many new scientific discoveries. These materials show extremely high surface areas and pore volumes, and have great potential for tunability of surface chemistry and pore network structure. These properties make them very attractive for adsorption-based applications, from carbon capture to drug delivery vehicles. Perhaps surprisingly, their immense potential has not yet been translated into real commercial applications. Part of the reason for this is our lack of understanding of their synthesis mechanism, which makes it difficult to develop and optimize continuous manufacturing processes that can produce MOFs with low economical and environmental cost. This project aims to fill that gap by shedding new light into the MOF synthesis process using cutting-edge computational modelling methods.

The project builds up on the expertise of the Jorge group on developing new models for predicting the performance of MOFs in adsorption applications [1] and in computational design of nanoporous silica materials [2], as well as of the Fletcher group on obtaining experimental insight into the synthesis of MOFs [3]. The synergy between simulation and experiment will yield unprecedented insight into the mechanism by which these materials crystallise from solution, and will advance our abilities to predict and control the synthesis of MOFs.

The work will benefit from access to the Archie-West supercomputer (http://www.archie-west.ac.uk), and from the vibrant modelling community at Strathclyde’s Chemical and Process Engineering Department. In addition to undertaking cutting edge research, students are also registered for the Postgraduate Certificate in Researcher Development (PGCert), which is a supplementary qualification that develops a student’s skills, networks and career prospects.

Information about the host department can be found by visiting:

http://www.strath.ac.uk/engineering/chemicalprocessengineering

http://www.strath.ac.uk/courses/research/chemicalprocessengineering/

Funding Notes

This PhD project is initially offered on a self-funding basis. It is open to applicants with their own funding, or those applying to funding sources. However, excellent candidates will be eligible to be considered for a University scholarship. Tuition fees for 2018 for postgraduate research students at the University of Strathclyde are £4,330 for Home/EU students and £18,750 for international students. This does not include bench fees.

Students applying should have (or expect to achieve) a minimum 2.1 undergraduate degree in a relevant engineering/science discipline, and be highly motivated to undertake multidisciplinary research.

References

[1] Fischer, M.; Gomes, J. R. B.; Jorge, M. “Computational approaches to study adsorption in MOFs with unsaturated metal sites”, Mol. Simul., 2014, 40, 537.
[2] Pérez-Sánchez, G.; Gomes, J. R. B.; Jorge, M. “Modeling Self-Assembly of Silica/Surfactant Mesostructures in the Templated Synthesis of Nanoporous Solids”, Langmuir, 2013, 29, 2387.
[3] McKinstry, C.; Cussen, E. J.; Fletcher, A. J.; Patwardhan, S. V.; Sefcik, J. “Effect of synthesis conditions on formation pathways of metal organic framework (MOF-5) crystals”, Crystal Growth & Design, 2013, 13, 5481.

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