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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Projects 2015 2020

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., Ashbrook, S. E., Prasad, R. & Wright, P. A. 31 Jan 2018 In : Chemistry - A European Journal.

Research output: Contribution to journalArticle

Inborn Errors Amino Acid Metabolism
Identity Crisis

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
Density functional theory

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
Binding sites
Transmission Electron Microscopy
29 Citations

A computational and experimental approach linking disorder, high-pressure behavior, and mechanical properties in UiO frameworks

Hobday, C. L., Marshall, R. J., Murphie, C. F., Sotelo, J., Richards, T., Allan, D. R., Duren, T., Coudert, F-X., Forgan, R. S., Morrison, C. A., Moggach, S. A. & Bennett, T. D. 12 Feb 2016 In : Angewandte Chemie-International Edition. 55, 7, p. 2401-2405

Research output: Contribution to journalArticle

Open Access
Elastic Modulus
Molecular Dynamics Simulation
X-Ray Diffraction
2 Citations

Framework-isomerism: highly augmented copper(II) paddlewheel-based MOF with unusual (3,4)-net topology

Zhu, N., Sensharma, D., Wix, P., Lennox, M., Düren, T., Wong, W-Y. & Schmitt, W. May 2016 In : European Journal of Inorganic Chemistry. 2016, 13-14, p. 1939-1943

Research output: Contribution to journalArticle

Open Access
Edema Disease of Swine
Cerebellar Ataxia