Equilibrium Separation of Siloxanes in Metal-Organic Frameworks.

ABSTRACT: We present an in silico assessment of metal-organic frameworks (MOFs) for the equilibrium separation of linear and cyclic siloxanes. Using a combination of configurational bias/continuous fractional component Monte Carlo (CB/CFCMC) simulations and Ideal Adsorbed Solution Theory (IAST), we investigated the adsorption of both equimolar and nonequimolar mixtures of linear and cyclic siloxanes in a selection of synthesizable MOFs with medium to large pore volumes. We showed that configurational entropy effects drive the preferential adsorption of linear siloxanes over cyclic siloxanes. Based on synthesizability metrics we identified ZIF-70 as a promising adsorbent for the separation of linear and cyclic siloxanes. Self-diffusivities of linear and cyclic siloxanes in ZIF-70 calculated fr

SUBMITTER: Chng JY 

PROVIDER: S-EPMC12451738 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature