FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4387439722> ?p ?o ?g. }

• W4387439722 abstract "Most of the chemistry in nanoporous materials with small pore sizes and windows takes place on the outer surface, which is in direct contact with the substrate/solvent, rather than within the pores and channels. Here, we report the results of our comprehensive atomistic molecular dynamics (MD) simulations to decipher the interaction of water with a realistic finite ∼5.1 nm nanoparticle (NP) model of ZIF-8, with edges containing undercoordinated Zn metal sites, vs a conventionally employed pristine crystalline bulk (CB) model. The hydrophobic interior surface of the CB model imparts significant dynamical behavior on water molecules with (i) increasing diffusivity from the surface toward the center of the pores and (ii) confined water, at low concentration, showing similar diffusivity to that of the bulk water. On the other hand, water molecules adsorbed on the surface of the NP model exhibit a range of characteristics, including coordinated, confined, and bulk-like behavior. Some of the water molecules form coordinative bonds with the undercoordinated Zn metal centers and act as nucleation sites for the water droplets to form, facilitating diffusion into the pores. However, diffusion of water molecules is limited to the areas near the surface and not all the way to the core of the NP model. Our atomistic MD simulations provide insights into the stability of ZIFs in aqueous solutions despite hydrolysis of their outer surface. Such insights are helpful in designing more robust nanoporous materials for applications in humid environments." @default.
• W4387439722 created "2023-10-10" @default.
• W4387439722 creator A5013935133 @default.
• W4387439722 creator A5025768990 @default.
• W4387439722 creator A5061327540 @default.
• W4387439722 creator A5076324405 @default.
• W4387439722 creator A5084916311 @default.
• W4387439722 date "2023-10-09" @default.
• W4387439722 modified "2023-10-10" @default.
• W4387439722 title "Effects of Defects and Presence of Open-Metal Sites on the Structure and Dynamics of Water in Hydrophobic Zeolitic Imidazolate Frameworks" @default.
• W4387439722 cites W1537479324 @default.
• W4387439722 cites W1754180917 @default.
• W4387439722 cites W1964593970 @default.
• W4387439722 cites W1972758026 @default.
• W4387439722 cites W1973068622 @default.
• W4387439722 cites W1976133446 @default.
• W4387439722 cites W1985596029 @default.
• W4387439722 cites W1988625937 @default.
• W4387439722 cites W1994672837 @default.
• W4387439722 cites W1999908724 @default.
• W4387439722 cites W2001037711 @default.
• W4387439722 cites W2003949305 @default.
• W4387439722 cites W2015711858 @default.
• W4387439722 cites W2029799575 @default.
• W4387439722 cites W2043701535 @default.
• W4387439722 cites W2048015557 @default.
• W4387439722 cites W2049475242 @default.
• W4387439722 cites W2052820598 @default.
• W4387439722 cites W2058955158 @default.
• W4387439722 cites W2064141166 @default.
• W4387439722 cites W2064202940 @default.
• W4387439722 cites W2086546357 @default.
• W4387439722 cites W2095089108 @default.
• W4387439722 cites W2114784691 @default.
• W4387439722 cites W2138305674 @default.
• W4387439722 cites W2141939342 @default.
• W4387439722 cites W2145215567 @default.
• W4387439722 cites W2151048836 @default.
• W4387439722 cites W2159039115 @default.
• W4387439722 cites W2163257413 @default.
• W4387439722 cites W2163535530 @default.
• W4387439722 cites W2223615252 @default.
• W4387439722 cites W2284520725 @default.
• W4387439722 cites W2289463513 @default.
• W4387439722 cites W2314762912 @default.
• W4387439722 cites W2325374631 @default.
• W4387439722 cites W2327625952 @default.
• W4387439722 cites W2330907473 @default.
• W4387439722 cites W2414770363 @default.
• W4387439722 cites W2517213317 @default.
• W4387439722 cites W2548563831 @default.
• W4387439722 cites W2606549030 @default.
• W4387439722 cites W2749934590 @default.
• W4387439722 cites W2763362448 @default.
• W4387439722 cites W2806671343 @default.
• W4387439722 cites W2878693950 @default.
• W4387439722 cites W2918861943 @default.
• W4387439722 cites W2946975977 @default.
• W4387439722 cites W2971057048 @default.
• W4387439722 cites W2978476267 @default.
• W4387439722 cites W2980604351 @default.
• W4387439722 cites W2993813865 @default.
• W4387439722 cites W2996714896 @default.
• W4387439722 cites W3048571930 @default.
• W4387439722 cites W3098373786 @default.
• W4387439722 cites W3105094965 @default.
• W4387439722 cites W3121282308 @default.
• W4387439722 cites W3137429290 @default.
• W4387439722 cites W3161943323 @default.
• W4387439722 cites W3162464537 @default.
• W4387439722 cites W3207605760 @default.
• W4387439722 cites W4200314169 @default.
• W4387439722 cites W4225527316 @default.
• W4387439722 cites W4236097021 @default.
• W4387439722 doi "https://doi.org/10.1021/acs.jcim.3c01077" @default.
• W4387439722 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37811792" @default.
• W4387439722 hasPublicationYear "2023" @default.
• W4387439722 type Work @default.
• W4387439722 citedByCount "0" @default.
• W4387439722 crossrefType "journal-article" @default.
• W4387439722 hasAuthorship W4387439722A5013935133 @default.
• W4387439722 hasAuthorship W4387439722A5025768990 @default.
• W4387439722 hasAuthorship W4387439722A5061327540 @default.
• W4387439722 hasAuthorship W4387439722A5076324405 @default.
• W4387439722 hasAuthorship W4387439722A5084916311 @default.
• W4387439722 hasConcept C121332964 @default.
• W4387439722 hasConcept C127413603 @default.
• W4387439722 hasConcept C147597530 @default.
• W4387439722 hasConcept C147789679 @default.
• W4387439722 hasConcept C150394285 @default.
• W4387439722 hasConcept C155672457 @default.
• W4387439722 hasConcept C15696416 @default.
• W4387439722 hasConcept C159467904 @default.
• W4387439722 hasConcept C171250308 @default.
• W4387439722 hasConcept C178790620 @default.
• W4387439722 hasConcept C184651966 @default.
• W4387439722 hasConcept C185592680 @default.
• W4387439722 hasConcept C192562407 @default.
• W4387439722 hasConcept C32909587 @default.
• W4387439722 hasConcept C37668627 @default.

• next