Mystery around breathable porous crystals unraveled

(15-01-2018)

Until now, it has been impossible to predict and understand when and why some materials breathe and others do not. This mystery was now unraveled by the research conducted at the Center for Molecular Modeling at Ghent University under the direction of Prof. dr. V. Van Speybroeck in collaboration with the University of Montpellier.

Computer simulations at the nanoscale

A group of scientists from the Faculty of Engineering and Architecture has succeeded in unraveling the breathable behavior of metal-organic grids (a type of versatile materials made up of organic molecules and metal clusters with nanoscale pores) by using computer simulations at the nanoscale to calculate the behaviour of atoms without any experimental input, but using physical laws.

These insights were also applied in an ingenious thermodynamic model that allows to predict the behavior under experimental conditions with the information obtained at the nanoscale.

Unsurpassed flexibility

Previously it was determined experimentally that some grids exhibit a breathable behavior in which the pores can open and close under changing conditions of pressure, temperature or gas adsorption. Such a high degree of flexibility is unseen for crystalline materials.

Big step forward for the design of materials at the nanoscale

With the help of theoretical calculations, scientists can now search for suitable materials for a specific application. As a result of this procedure, it could be predicted under which conditions of pressure, temperature or, for example, quantity of CO2 in the atmosphere a material suddenly begins to shrink or expand, absorbs CO2 or emits and takes up mechanical work.

Applications

These materials can be used as nanoscale shock absorbers as well as filtering carbon dioxide from the exhaust of our cars and even as a safe delivery mechanism for medicines in the human body.

Publication in Nature Communications

The research appears this week in the journal Nature Communications.

A detailed technical article describing this research has been published in Nature Communications: Thermodynamic insight into stimuli-responsive behavior or soft porous crystals, L. Vanduyfhuys, S.M.J. Rye, J. Wieme, S. Vandenbrande, G. Maurin, M. Waroquier, V. Van Speybroeck, Nature Communications, https://www.nature.com/articles/s41467-017-02666-y

Info

Dr. Louis Vanduyfhuys, Prof. dr. Dr. V. Van Speybroeck
Center for Molecular Modeling
T 09 264 65 60, 0472/934823
Louis.Vanduyfhuys@UGent.be, Veronique.VanSpeybroeck@UGent.be

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