Projects per year
Personal profile
Research interests
In her research, Tina uses molecular simulation techniques to design innovative porous materials with properties tailored for specific adsorption applications. She is looking at a wide range of applications from carbon capture and hydrogen purification to liquid phase adsorption, nanomedicine and heterogeneous catalysis. Reflecting the interdisciplinary nature of the research, collaborations with researchers across the world with a wide variety of expertise ranging from material chemists synthesising porous materials to engineers interested in their applications, play an important role.
Molecular simulation allows gaining molecular-level insight into adsorption and diffusion phenomena in nanoporous solids such as metal-organic frameworks (MOFs), zeolites and mesoporous oxides. Using molecular simulation, macroscopic adsorption properties such as the uptake of a gas or the mixture selectivity (a measure of how well a solid discriminates between different components in a mixture) can be predicted.
More importantly, the simulations yield a detailed picture on the molecular scale, which is not easily accessible with experimental methods but allows understanding the fundamentals and assessing which molecular-level properties are responsible for the performance of a porous solid. This insight is invaluable for finding promising materials for a particular application and ultimately can help to develop better materials. Molecular simulation also works hand-in-hand with experiments to characterise porous materials and to understand what is observed experimentally.
Recent work includes the description of adsorption induced flexibility in MOFs and zeolites, developing methods to accurately describe adsorption on open metal sites which can be exploited for carbon capture or the storage and release of biologically active molecules such as NO, and integrating molecular simulation results in process simulation tools to assess e.g. the suitability of MOFs for hydrogen purification, . Tina is also interested in modelling synthesis and self-assembly processes of porous solids especially metal-organic framework and periodic mesoporous silicas.
Education/Academic qualification
Process Engineering, Doctor of Engineering
1998 → 2002
Process Engineering, Master of Engineering, Technische Universität Hamburg-Harburg
1992 → 1997
External positions
Reader in Chemical Engineering
2012 → 2014Senior Lecturer in Chemical Engineering, University of Edinburgh
2009 → 2012Lecturer in Chemical Engineering, University of Edinburgh
2004 → 2009Postdoctoral Researcher and Feodor Lynen Fellow, Northwestern University
2002 → 2004Keywords
- Metal-organic frameworks
- Molecular simulation
- Adsorption
- Porous solids
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Network
Projects
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The controlled release of semiochemicals from porous materials: a new approach to pest control
14/10/19 → 13/04/23
Project: UK charity
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IAA3 - Centre for Advanced Separations Engineering Industrial Engagement/Networking Event
Perera, S., Bird, M., Castro Dominguez, B., Chew, J., Düren, T., Eslava, S., Herdes Moreno, C., Lennox, M., Mattia, D. & Mays, T.
Engineering and Physical Sciences Research Council
2/01/18 → 31/03/21
Project: Research council
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“Smart Materials and Molecules for Sustainable Chemical Technologies and Clean Energy”
Hintermair, U., James, T., Bull, S., Islam, S., Hill, M., Kasprzyk-Hordern, B., Marken, F., Squires, A., Kohn, R., Johnson, A., Krewald, V., Düren, T., Eslava, S., White, T. J., Chye, J., Dong, Z., Pumera, M., Su, H. & Chi, R.
30/05/17 → 30/07/18
Project: Research-related funding
Research output
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Effect of pore geometry on ultra-densified hydrogen in microporous carbons
Tian, M., Lennox, M. J., O'Malley, A. J., Porter, A. J., Krüner, B., Rudić, S., Mays, T. J., Düren, T., Presser, V., Terry, L. R., Rols, S., Fang, Y., Dong, Z., Rochat, S. & Ting, V. P., 31 Mar 2021, In: Carbon. 173, p. 968-979 12 p.Research output: Contribution to journal › Article › peer-review
Open Access -
Inclusion and release of ant alarm pheromones from metal-organic frameworks
Amer Hamzah, H., Rixson, D., Paul-Taylor, J., Doan, H. V., Dadswell, C., Roffe, G. W., Sridhar, A., Hobday, C. L., Wedd, C., Düren, T., Hughes, W. O. H., Spencer, J. & Burrows, A. D., 21 Jul 2020, In: Dalton transactions (Cambridge, England : 2003).Research output: Contribution to journal › Article › peer-review
Open Access1 Citation (Scopus) -
Role of particle size and surface functionalisation on the flexibility behaviour of switchable metal-organic framework DUT-8(Ni)
Thompson, M., Hobday, C., Senkovska, I., Bon, V., Ehrling, S., Maliuta, M., Kaskel, S. & Düren, T., 21 Nov 2020, In: Journal of Materials Chemistry A. 8, 43, p. 22703-22711Research output: Contribution to journal › Article › peer-review
Open AccessFile1 Citation (Scopus)3 Downloads (Pure) -
Computational evaluation of copper-based metal-organic nanosheets for light gas separations
Kallo, M., Duren, T. & Lennox, M., 10 Apr 2019.Research output: Contribution to conference › Poster
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Conformational isomerism controls collective flexibility in metal-organic framework DUT-8(Ni)
Petkov, P., Bon, V., Hobday, C., Kruc, A., Melix, P., Kaskel, S., Düren, T. & Heine, T., 1 Jan 2019, In: Physical Chemistry Chemical Physics . 21, 2, p. 674-680 7 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile16 Citations (Scopus)33 Downloads (Pure)
Datasets
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Monte Carlo code, input files, and simulation outputs for contact-based collective move simulations of MOF formations (cobalt succinate)
Wells, S. (Creator) & Düren, T. (Creator), University of Bath, 8 May 2019
DOI: 10.15125/BATH-00517
Dataset