2021 Annual Meeting

(539e) Water Adsorption and Diffusion in Amino Acid Functionalized MOF Channels

Authors

Yazaydin, O. - Presenter, University College London
Li, F., University College London
In this study we computationally designed amino acid grafted MOF structures in order to investigate their water adsorption and diffusion properties. For this purpose, proline, in its Zwitterionic form, has been mounted on the open metal sites of MOF-74. The structure has been optimized by periodic DFT calculations using the CASTEP software. Grand canonical Monte Carlo and Molecular Dynamic simulations have been carried out on the amino acid grafted MOF-74 structure to characterize its water adsorption and diffusion properties. During the MD simulations the proline molecules were treated as flexible molecules whereas the MOF was treated as a rigid structure. Proline molecules were stable in the channels thanks to the string interaction between the oxygens in the carboxyl group and the open-metal sites. By computing the radial distribution function of the metal atoms of the MOF and the oxygens of proline and water we found that water did not displace the amino acid molecules and were always confined to the centre of the pore (Figure 1).