FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4320486412> ?p ?o ?g. }

• W4320486412 endingPage "3011" @default.
• W4320486412 startingPage "3003" @default.
• W4320486412 abstract "Artificial water nanochannels (AWCs) have drawn great attention due to their potential use in water purification. Herein, we propose an AWC design, which is based on coordinatively functionalizing unsaturated metal sites found in metal–organic frameworks (MOFs) with one-dimensional nanochannels. As a computational demonstration, we consider two MOFs, namely, Ni-CPO-27 and Ni-CPO-54, and graft proline, imidazolecarboxylic acid, imidazolecarboxaldehyde, pyrazolecarboxylic acid, and pyrazole carbaldehyde molecules into the MOF nanochannels. To assess the strength of the molecule-metal binding, binding energies were calculated using density functional theory. The results indicate that the MOFs containing either proline or 2-imidazolecarboxylic acid form water-stable AWCs with binding energies twice that of the binding energy of water. To shed light on the water diffusion mechanism in the proline-Ni-CPO-27/54 and 2-imidazolecarboxylic-Ni-CPO-27/54 AWCs, molecular dynamics simulations were performed to calculate the mean-squared displacement of water molecules and nonbonded interaction energies between select pairs of atoms in water and coordinated molecules were analyzed. It was found that the fastest water diffusion occurs in proline-Ni-CPO-54 with a self-diffusion coefficient of 7.2 ± 0.5 × 10–8 cm2/s. In comparison, the fastest water self-diffusion coefficient reported in a carbon nanotube-based AWC is 9 × 10–6 cm2/s. Nonbonded interactions between specific atom pairs regulate water diffusion in the functionalized MOF nanochannels. In particular, the change in water mean-squared displacement with changing water loading correlates well with the nonbonded energies between the partially positively charged hydrogen atoms in water and the partially negatively charged oxygen and nitrogen atoms in the proline and 2-imidazolecarboxylic acid molecules. The results presented herein indicate that water-stable MOFs could perform well as AWCs, thereby lending support to the further design and synthesis of MOF-based AWCs for water purification." @default.
• W4320486412 created "2023-02-14" @default.
• W4320486412 creator A5011422724 @default.
• W4320486412 creator A5043071755 @default.
• W4320486412 creator A5057705229 @default.
• W4320486412 creator A5060232001 @default.
• W4320486412 date "2023-02-13" @default.
• W4320486412 modified "2023-10-10" @default.
• W4320486412 title "Functionalization of Metal–Organic Framework Nanochannels for Water Transport and Purification" @default.
• W4320486412 cites W1946394423 @default.
• W4320486412 cites W1947778485 @default.
• W4320486412 cites W1974030600 @default.
• W4320486412 cites W1976499671 @default.
• W4320486412 cites W1981368803 @default.
• W4320486412 cites W1997343992 @default.
• W4320486412 cites W1999993304 @default.
• W4320486412 cites W2001676859 @default.
• W4320486412 cites W2005693784 @default.
• W4320486412 cites W2021785973 @default.
• W4320486412 cites W2027408247 @default.
• W4320486412 cites W2030765885 @default.
• W4320486412 cites W2045162020 @default.
• W4320486412 cites W2051700545 @default.
• W4320486412 cites W2070753604 @default.
• W4320486412 cites W2081820041 @default.
• W4320486412 cites W2087585288 @default.
• W4320486412 cites W2099391930 @default.
• W4320486412 cites W2113230531 @default.
• W4320486412 cites W2115979934 @default.
• W4320486412 cites W2116580517 @default.
• W4320486412 cites W2137892836 @default.
• W4320486412 cites W2153950883 @default.
• W4320486412 cites W2159752439 @default.
• W4320486412 cites W2171268876 @default.
• W4320486412 cites W2265113727 @default.
• W4320486412 cites W2314193143 @default.
• W4320486412 cites W2330295469 @default.
• W4320486412 cites W2330667168 @default.
• W4320486412 cites W2347036095 @default.
• W4320486412 cites W2418053030 @default.
• W4320486412 cites W2613734451 @default.
• W4320486412 cites W2749245867 @default.
• W4320486412 cites W2795946562 @default.
• W4320486412 cites W2808898870 @default.
• W4320486412 cites W2810029487 @default.
• W4320486412 cites W2895913216 @default.
• W4320486412 cites W2910406778 @default.
• W4320486412 cites W2910721572 @default.
• W4320486412 cites W2918926000 @default.
• W4320486412 cites W2995921167 @default.
• W4320486412 cites W3028383047 @default.
• W4320486412 cites W3032676418 @default.
• W4320486412 cites W3085471047 @default.
• W4320486412 cites W3106415266 @default.
• W4320486412 cites W3194763693 @default.
• W4320486412 cites W4247764152 @default.
• W4320486412 cites W4283271303 @default.
• W4320486412 cites W4290652243 @default.
• W4320486412 doi "https://doi.org/10.1021/acsanm.2c05389" @default.
• W4320486412 hasPublicationYear "2023" @default.
• W4320486412 type Work @default.
• W4320486412 citedByCount "2" @default.
• W4320486412 countsByYear W43204864122023 @default.
• W4320486412 crossrefType "journal-article" @default.
• W4320486412 hasAuthorship W4320486412A5011422724 @default.
• W4320486412 hasAuthorship W4320486412A5043071755 @default.
• W4320486412 hasAuthorship W4320486412A5057705229 @default.
• W4320486412 hasAuthorship W4320486412A5060232001 @default.
• W4320486412 hasBestOaLocation W43204864121 @default.
• W4320486412 hasConcept C121332964 @default.
• W4320486412 hasConcept C147597530 @default.
• W4320486412 hasConcept C147789679 @default.
• W4320486412 hasConcept C152365726 @default.
• W4320486412 hasConcept C159467904 @default.
• W4320486412 hasConcept C178790620 @default.
• W4320486412 hasConcept C184779094 @default.
• W4320486412 hasConcept C185592680 @default.
• W4320486412 hasConcept C187128312 @default.
• W4320486412 hasConcept C192562407 @default.
• W4320486412 hasConcept C2778802280 @default.
• W4320486412 hasConcept C32909587 @default.
• W4320486412 hasConcept C544153396 @default.
• W4320486412 hasConcept C59593255 @default.
• W4320486412 hasConcept C69357855 @default.
• W4320486412 hasConcept C93282013 @default.
• W4320486412 hasConcept C97355855 @default.
• W4320486412 hasConceptScore W4320486412C121332964 @default.
• W4320486412 hasConceptScore W4320486412C147597530 @default.
• W4320486412 hasConceptScore W4320486412C147789679 @default.
• W4320486412 hasConceptScore W4320486412C152365726 @default.
• W4320486412 hasConceptScore W4320486412C159467904 @default.
• W4320486412 hasConceptScore W4320486412C178790620 @default.
• W4320486412 hasConceptScore W4320486412C184779094 @default.
• W4320486412 hasConceptScore W4320486412C185592680 @default.
• W4320486412 hasConceptScore W4320486412C187128312 @default.
• W4320486412 hasConceptScore W4320486412C192562407 @default.
• W4320486412 hasConceptScore W4320486412C2778802280 @default.
• W4320486412 hasConceptScore W4320486412C32909587 @default.

• next