Matches in SemOpenAlex for { <https://semopenalex.org/work/W2319611377> ?p ?o ?g. }
- W2319611377 endingPage "3176" @default.
- W2319611377 startingPage "3169" @default.
- W2319611377 abstract "We examine the adsorption and diffusion of small alcohols in ZIF-8 and ZIF-90 with a combined experimental and modeling approach. Our Grand Canonical Monte Carlo (GCMC) simulations predict that both ZIFs exhibit a slight adsorption selectivity for ethanol over methanol, in good agreement with previous experimental data. The adsorption uptake of the alcohols at low pressures is found to be significantly higher in ZIF-90 than ZIF-8. Our simulations indicate that this is due to hydrogen bonding between the alcohols and the carbonyl group of ZIF-90 but that this effect is not strong enough to cause appreciable flexibility of the ZIF-90 framework during adsorption. We also report alcohol self-diffusivities and Arrhenius parameters measured using pulsed field gradient NMR (PFG-NMR) and molecular dynamics (MD) simulations. The diffusivities measured using PFG-NMR indicate that the diffusion selectivity of methanol over ethanol is significantly higher in ZIF-8 (S = 229) than in ZIF-90 (S = 6) at T = 25 °C. Qualitative agreement is obtained between experimental and simulated diffusivities using the generalized AMBER (GAFF) force field including framework flexibility." @default.
- W2319611377 created "2016-06-24" @default.
- W2319611377 creator A5008044216 @default.
- W2319611377 creator A5031523641 @default.
- W2319611377 creator A5036077835 @default.
- W2319611377 creator A5049370820 @default.
- W2319611377 date "2013-02-05" @default.
- W2319611377 modified "2023-10-17" @default.
- W2319611377 title "Adsorption and Diffusion of Small Alcohols in Zeolitic Imidazolate Frameworks ZIF-8 and ZIF-90" @default.
- W2319611377 cites W128613276 @default.
- W2319611377 cites W1628423641 @default.
- W2319611377 cites W1964953510 @default.
- W2319611377 cites W1970144466 @default.
- W2319611377 cites W1973965765 @default.
- W2319611377 cites W1975459909 @default.
- W2319611377 cites W1977418233 @default.
- W2319611377 cites W1983094327 @default.
- W2319611377 cites W1983308508 @default.
- W2319611377 cites W1984979299 @default.
- W2319611377 cites W1986022082 @default.
- W2319611377 cites W1988625937 @default.
- W2319611377 cites W1995262263 @default.
- W2319611377 cites W1998167445 @default.
- W2319611377 cites W2001294898 @default.
- W2319611377 cites W2001354180 @default.
- W2319611377 cites W2001979196 @default.
- W2319611377 cites W2002873486 @default.
- W2319611377 cites W2004550299 @default.
- W2319611377 cites W2007908493 @default.
- W2319611377 cites W2008978792 @default.
- W2319611377 cites W2009046788 @default.
- W2319611377 cites W2009806571 @default.
- W2319611377 cites W2010587930 @default.
- W2319611377 cites W2013113351 @default.
- W2319611377 cites W2019465613 @default.
- W2319611377 cites W2022167379 @default.
- W2319611377 cites W2023390323 @default.
- W2319611377 cites W2028182782 @default.
- W2319611377 cites W2032842297 @default.
- W2319611377 cites W2036807682 @default.
- W2319611377 cites W2040091920 @default.
- W2319611377 cites W2046138316 @default.
- W2319611377 cites W2048246447 @default.
- W2319611377 cites W2048254793 @default.
- W2319611377 cites W2052964160 @default.
- W2319611377 cites W2055189275 @default.
- W2319611377 cites W2056081735 @default.
- W2319611377 cites W2063886231 @default.
- W2319611377 cites W2064202940 @default.
- W2319611377 cites W2066991705 @default.
- W2319611377 cites W2067324247 @default.
- W2319611377 cites W2070053149 @default.
- W2319611377 cites W2071406519 @default.
- W2319611377 cites W2076106456 @default.
- W2319611377 cites W2080316712 @default.
- W2319611377 cites W2084879615 @default.
- W2319611377 cites W2085822586 @default.
- W2319611377 cites W2088771535 @default.
- W2319611377 cites W2090933587 @default.
- W2319611377 cites W2091476518 @default.
- W2319611377 cites W2093699236 @default.
- W2319611377 cites W2098292174 @default.
- W2319611377 cites W2099486431 @default.
- W2319611377 cites W2103829561 @default.
- W2319611377 cites W2110993530 @default.
- W2319611377 cites W2114061357 @default.
- W2319611377 cites W2114508181 @default.
- W2319611377 cites W2115052712 @default.
- W2319611377 cites W2115764422 @default.
- W2319611377 cites W2123040787 @default.
- W2319611377 cites W2133399558 @default.
- W2319611377 cites W2137879490 @default.
- W2319611377 cites W2139219604 @default.
- W2319611377 cites W2140163962 @default.
- W2319611377 cites W2147993766 @default.
- W2319611377 cites W2157942880 @default.
- W2319611377 cites W2163222819 @default.
- W2319611377 cites W2163535530 @default.
- W2319611377 cites W2313111915 @default.
- W2319611377 cites W2316187436 @default.
- W2319611377 cites W2321299507 @default.
- W2319611377 cites W2325528214 @default.
- W2319611377 cites W2334549288 @default.
- W2319611377 cites W2858547974 @default.
- W2319611377 cites W4239958190 @default.
- W2319611377 cites W4254297188 @default.
- W2319611377 doi "https://doi.org/10.1021/jp312489w" @default.
- W2319611377 hasPublicationYear "2013" @default.
- W2319611377 type Work @default.
- W2319611377 sameAs 2319611377 @default.
- W2319611377 citedByCount "129" @default.
- W2319611377 countsByYear W23196113772013 @default.
- W2319611377 countsByYear W23196113772014 @default.
- W2319611377 countsByYear W23196113772015 @default.
- W2319611377 countsByYear W23196113772016 @default.
- W2319611377 countsByYear W23196113772017 @default.
- W2319611377 countsByYear W23196113772018 @default.
- W2319611377 countsByYear W23196113772019 @default.