FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1965803603> ?p ?o ?g. }

• W1965803603 endingPage "10752" @default.
• W1965803603 startingPage "10752" @default.
• W1965803603 abstract "ZIF-8, a prototypical zeolitic porous coordination polymer, prepared via the self-assembly of tetrahedral atoms (e.g. Zn and Co) and organic imidazolate linkers, presents large cavities which are interconnected by narrow windows that allow, in principle, molecular sieving. However, ZIF-8 shows flexibility due to the swing of the imidazolate linkers, which results in the adsorption of molecules which are too large to fit through the narrow window. In this work, we assess the impact of this flexibility, previously only observed for nitrogen, and the level of agreement between the experimental and simulated isotherms of different energy-related gases on ZIF-8 (CO2, CH4 and alkanes). We combine experimental gas adsorption with GCMC simulations, using generic and adjusted force fields and DFT calculations with the Grimme dispersion correction. By solely adapting the UFF force field to reduce the Lennard-Jones parameter ε, we achieve excellent agreement between the simulated and experimental results not only for ZIF-8 but also for ZIF-20, where the transferability of the adapted force field is successfully tested. Regarding ZIF-8, we show that two different structural configurations are needed to properly describe the adsorption performance of this material, demonstrating that ZIF-8 is undergoing a structural change during gas adsorption. DFT calculations with the Grimme dispersion correction are consistent with the GCMC and experimental observations, illustrating the thermodynamics of the CH4 adsorption sites and confirming the existence of a new adsorption site with a high binding energy within the 4-ring window of ZIF-8." @default.
• W1965803603 created "2016-06-24" @default.
• W1965803603 creator A5032549164 @default.
• W1965803603 creator A5043568957 @default.
• W1965803603 creator A5047806489 @default.
• W1965803603 creator A5053430536 @default.
• W1965803603 creator A5055432131 @default.
• W1965803603 creator A5075097509 @default.
• W1965803603 creator A5079205523 @default.
• W1965803603 creator A5081651773 @default.
• W1965803603 date "2012-01-01" @default.
• W1965803603 modified "2023-10-18" @default.
• W1965803603 title "Flexibility and swing effect on the adsorption of energy-related gases on ZIF-8: combined experimental and simulation study" @default.
• W1965803603 cites W1970153368 @default.
• W1965803603 cites W1972106760 @default.
• W1965803603 cites W1973882575 @default.
• W1965803603 cites W1981078764 @default.
• W1965803603 cites W1981368803 @default.
• W1965803603 cites W1983094327 @default.
• W1965803603 cites W1987736265 @default.
• W1965803603 cites W1988187459 @default.
• W1965803603 cites W1988206963 @default.
• W1965803603 cites W1989036019 @default.
• W1965803603 cites W1989060947 @default.
• W1965803603 cites W1990205109 @default.
• W1965803603 cites W1990438468 @default.
• W1965803603 cites W1994672837 @default.
• W1965803603 cites W1995810362 @default.
• W1965803603 cites W1998524463 @default.
• W1965803603 cites W2000770615 @default.
• W1965803603 cites W2001676859 @default.
• W1965803603 cites W2003370141 @default.
• W1965803603 cites W2007548657 @default.
• W1965803603 cites W2014166972 @default.
• W1965803603 cites W2019541955 @default.
• W1965803603 cites W2028602669 @default.
• W1965803603 cites W2030971064 @default.
• W1965803603 cites W2035814934 @default.
• W1965803603 cites W2037278963 @default.
• W1965803603 cites W2044591029 @default.
• W1965803603 cites W2051958965 @default.
• W1965803603 cites W2056756774 @default.
• W1965803603 cites W2067329791 @default.
• W1965803603 cites W2072243025 @default.
• W1965803603 cites W2078402834 @default.
• W1965803603 cites W2082621257 @default.
• W1965803603 cites W2085822586 @default.
• W1965803603 cites W2093699236 @default.
• W1965803603 cites W2111898864 @default.
• W1965803603 cites W2114784691 @default.
• W1965803603 cites W2125635995 @default.
• W1965803603 cites W2127378318 @default.
• W1965803603 cites W2156454985 @default.
• W1965803603 cites W2156572180 @default.
• W1965803603 cites W2163222819 @default.
• W1965803603 cites W2163535530 @default.
• W1965803603 cites W2163615172 @default.
• W1965803603 cites W2171047267 @default.
• W1965803603 cites W2316124489 @default.
• W1965803603 cites W2317004216 @default.
• W1965803603 cites W2318840325 @default.
• W1965803603 cites W2326848958 @default.
• W1965803603 cites W2332008694 @default.
• W1965803603 cites W2332973748 @default.
• W1965803603 cites W3105513197 @default.
• W1965803603 cites W4251036158 @default.
• W1965803603 doi "https://doi.org/10.1039/c2dt30774j" @default.
• W1965803603 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22850926" @default.
• W1965803603 hasPublicationYear "2012" @default.
• W1965803603 type Work @default.
• W1965803603 sameAs 1965803603 @default.
• W1965803603 citedByCount "168" @default.
• W1965803603 countsByYear W19658036032012 @default.
• W1965803603 countsByYear W19658036032013 @default.
• W1965803603 countsByYear W19658036032014 @default.
• W1965803603 countsByYear W19658036032015 @default.
• W1965803603 countsByYear W19658036032016 @default.
• W1965803603 countsByYear W19658036032017 @default.
• W1965803603 countsByYear W19658036032018 @default.
• W1965803603 countsByYear W19658036032019 @default.
• W1965803603 countsByYear W19658036032020 @default.
• W1965803603 countsByYear W19658036032021 @default.
• W1965803603 countsByYear W19658036032022 @default.
• W1965803603 countsByYear W19658036032023 @default.
• W1965803603 crossrefType "journal-article" @default.
• W1965803603 hasAuthorship W1965803603A5032549164 @default.
• W1965803603 hasAuthorship W1965803603A5043568957 @default.
• W1965803603 hasAuthorship W1965803603A5047806489 @default.
• W1965803603 hasAuthorship W1965803603A5053430536 @default.
• W1965803603 hasAuthorship W1965803603A5055432131 @default.
• W1965803603 hasAuthorship W1965803603A5075097509 @default.
• W1965803603 hasAuthorship W1965803603A5079205523 @default.
• W1965803603 hasAuthorship W1965803603A5081651773 @default.
• W1965803603 hasConcept C105795698 @default.
• W1965803603 hasConcept C10803110 @default.
• W1965803603 hasConcept C120665830 @default.
• W1965803603 hasConcept C121332964 @default.
• W1965803603 hasConcept C140331021 @default.

• next