Kinetic Separation of Siloxanes in Metal–Organic\nFrameworks

We present an in\nsilico assessment of metal–organic frameworks\n(MOFs) for the kinetic separation of linear and cyclic siloxanes.\nWe employed molecular dynamics simulations investigating both rigid\nand flexible 1D MOF frameworks to identify a specific range of pore\nparameters that enables the diffusion of linear siloxanes but leads\nto slow diffusion of cyclic siloxanes. We then extended our analysis\nto flexible 3D MOFs to select adsorbents for the kinetic separation\nof cyclic and linear siloxanes. Based on synthesizability metrics\nwe identified four 3D MOFs capable of discriminating between cyclic\nand linear siloxanes. One of the MOFs with structure code WIYFAM stood\nout with the ability to distinguish between cyclic and linear siloxanes\nand facilitate the diffusion of all linear siloxanes investigated\nin this study. One of the other MOFs, IRMOF-6, is found to be capable\nof not only discriminating between cyclic and linear siloxanes, but\neven between shorter and longer linear siloxanes.