ArticleThe journal of physical chemistry. C, Nanomaterials and interfaces2025
Separation of Linear and Cyclic Siloxanes in Pure Silica Zeolites.
Article in The journal of physical chemistry. C, Nanomaterials and interfaces, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
We present a computational assessment of pure-silica zeolites for separating linear and cyclic siloxanes. We developed a force field (FF) for pure silica zeolites, when combined with our previously developed FF for siloxanes using standard Lorentz-Berthelot combining rules, shows good agreement with dispersion-corrected density functional theory calculations. We used molecular dynamics simulations to investigate diffusion of siloxanes in pure silica zeolites and identified a pure silica zeolite with the structure code FAU that enables kinetic separation of linear and cyclic siloxanes. FAU allows the diffusion of linear siloxanes (L2-L6) while excluding cyclic siloxanes. D4 siloxane does not diffuse in any of the investigated zeolites, eliminating the potential of pure silica zeolites to achieve equilibrium-based separations of linear and cyclic siloxanes.
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