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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

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Research Output

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 journalArticle

Open Access
6 Citations (Scopus)
16 Downloads (Pure)

Early stages of phase selection in MOF formation observed in molecular Monte Carlo simulations

Wells, S. A., Cessford, N. F., Seaton, N. A. & Düren, T., 8 May 2019, In : RSC Advances. 9, 25, p. 14382-14390 9 p.

Research output: Contribution to journalArticle

Open Access

STA-27, a porous Lewis acidic scandium MOF with an unexpected topology type prepared with 2,3,5,6-tetrakis(4-carboxyphenyl)pyrazine

Prasad, R., Seidner, S., Cordes, D. B., Lozinska, M., Dawson, D. M., Thompson, M., Düren, T., Chakarova, K., Mihaylov, M., Hadjiivanov, K., Hoffmann, F., Slawin, A., Ashbrook, S. E., Clarke, M. & Wright, P., 14 Mar 2019, In : Journal of Materials Chemistry A. 7, 10, p. 5685-5701 17 p.

Research output: Contribution to journalArticle

Open Access
4 Citations (Scopus)
19 Downloads (Pure)

Triphasic Nature of Polymers of Intrinsic Microporosity Induces Storage and Catalysis Effects in Hydrogen and Oxygen Reactivity at Electrode Surfaces

Madrid, E., Lowe, J., Msayib, K. J., Mckeown, N. B., Song, Q., Attard, G. A., Duren, T. & Marken, F., 2 Jan 2019, In : ChemElectroChem. 6, 1, p. 252-259 8 p.

Research output: Contribution to journalArticle

Open Access
  • 5 Citations (Scopus)
    32 Downloads (Pure)


    Gas Separation Exploiting Molecular Trapdoors in Small Pore Zeolites

    Author: Alexander, T., 17 Jul 2019

    Supervisor: Duren, T. (Supervisor), Herdes, C. (Supervisor), Ting, V. (Supervisor) & Morrison, C. A. (External person) (Advisor)

    Student thesis: Doctoral ThesisPhD