Calculation of Self, Corrected, and Transport Diffusivities of Isopropyl Alcohol in UiO-66.

ABSTRACT: The UiO-6x family of metal-organic frameworks has been extensively studied for applications in chemical warfare agent (CWA) capture and destruction. An understanding of intrinsic transport phenomena, such as diffusion, is key to understanding experimental results and designing effective materials for CWA capture. However, the relatively large size of CWAs and their simulants makes diffusion in the small-pored pristine UiO-66 very slow and hence impractical to study directly with direct molecular simulations because of the time scales required. We used isopropanol (IPA) as a surrogate for CWAs to investigate the fundamental diffusion mechanisms of a polar molecule within pristine UiO-66. IPA can form hydrogen bonds with the μ3-OH groups bound to the metal oxide clusters in UiO-66, similar t

SUBMITTER: Mhatre CV 

PROVIDER: S-EPMC10254453 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature