(46f) Free-Energy of Monomeric Species in Uio-66 Metal-Organic Framework

Metal-organic frameworks (MOFs) have been explored in gas separation, purification and increasing hybrid-MOFs polymer systems due to their pore surfaces environment and distribution¹. Pore surface's environment and their interaction with different molecules can help understand the physical properties of hybrid MOFs-polymer systems. In our work, we have focused on understanding the interaction between the pores of UiO-66 as shown in Fig. 1A, and different monomers, as shown in Fig. 1B, which are similar in structure but have different functional groups. We have used advanced sampling techniques to calculate the free energy profile of monomers traversing through the pores. Figures 1C and 1D show the different pathways of monomers traversing through the pores and the free energy profiles. We have observed that the free energy profile is very different for different monomers and is dependent on the interaction of these monomers with the pore environment. The free energy profile can help explain the physical properties of the hybrid MOFs-polymer system and the stability of these hybrid-MOFs polymer systems.

Reference:

1. Liang, B et al, J. Am. Chem, Soc. 2022, 142, 17795-17801.