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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


Process Engineering, Master of Engineering, Technische Universität Hamburg-Harburg


External positions

Reader in Chemical Engineering


Senior Lecturer in Chemical Engineering, University of Edinburgh


Lecturer in Chemical Engineering, University of Edinburgh


Postdoctoral Researcher and Feodor Lynen Fellow, Northwestern University



  • Metal-organic frameworks
  • Molecular simulation
  • Adsorption
  • Porous solids

Fingerprint Fingerprint is based on mining the text of the person's scientific documents to create an index of weighted terms, which defines the key subjects of each individual researcher.

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Metals Chemical Compounds
Adsorption Chemical Compounds
adsorption Physics & Astronomy
Methane Chemical Compounds
Carbon Monoxide Chemical Compounds
Molecules Chemical Compounds
Multicarrier modulation Engineering & Materials Science
simulation Physics & Astronomy

Network Recent external collaboration on country level. Dive into details by clicking on the dots.

Projects 2005 2020

Sustainable Technologies Business Acceleration Hub

Duren, T.


Project: EU Commission

Gas adsorption
Thin films
Self assembly

Research Output 1997 2018

Modulator-Controlled Synthesis of Microporous STA-26, an Interpenetrated 8,3-Connected Zirconium MOF with the the-i Topology, and its Reversible Lattice Shift

Burnstead, A., Cordes, D., Dawson, D., Chakarova, K., Mihaylov, M., Hobday, C., Duren, T., Hadjiivanov, K., Slawin, A. M. Z., Ashbrook, S. E., Prasad, R. & Wright, P. A. 20 Apr 2018 In : Chemistry - A European Journal. 24, 23, p. 6115-6126

Research output: Contribution to journalArticle

formic acid
Benzoic Acid
4 Citations

Tuning the Swing Effect by Chemical Functionalization of Zeolitic Imidazolate Frameworks

Hobday, C. L., Bennett, T. D., Fairén-Jiménez, D., Graham, A. J., Morrison, C. A., Allan, D. R., Duren, T. & Moggach, S. A. 10 Jan 2018 In : Journal of the American Chemical Society. 140, 1, p. 382-387

Research output: Contribution to journalArticle

Molecular sieves
X-Ray Diffraction
1 Citations

Understanding the adsorption process in ZIF-8 using high pressure crystallography and computational modelling

Hobday, C. L., Woodall, C. H., Lennox, M. J., Frost, M., Kamenev, K., Düren, T., Morrison, C. A. & Moggach, S. A. 12 Apr 2018 In : Nature Communications. 9, 1, 1429

Research output: Contribution to journalArticle

Open Access

Ultra-large supramolecular coordination cages composed of endohedral Archimedean and Platonic bodies

Byrne, K., Zubair, M., Zhu, N., Zhou, X., Fox, D. S., Zhang, H., Twamley, B., Lennox, M. J., Düren, T. & Schmitt, W. 9 May 2017 In : Nature Communications. 8, 15268

Research output: Contribution to journalArticle

Open Access
Binding Sites
Transmission Electron Microscopy