FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1998086462> ?p ?o ?g. }

• W1998086462 abstract "High demand for economically viable separation processes such as adsorptive separation for mixtures of hydrocarbons drives the need for understanding the interaction of hydrocarbons with titanosilicate adsorbents, to replace the energy-intensive cryogenic hydrocarbon separation. Density functional theory (DFT) was used to optimize the geometries and calculate the enthalpies for the interactions between paraffins (C2H6, C3H8), olefins (C2H4, C3H6), and acetylenes (C2H2, C3H4) with a cluster model of the Engelhard titanosilicate having sodium extra-framework cations (Na-ETS-10). The DFT calculations were performed with the M06-L exchange correlation functional and were corrected for the basis set superposition error with the counterpoise method. The calculated enthalpies for the interaction of hydrocarbons with Na-ETS-10 decrease with the decrease in the number of carbon atoms, in the order acetylenes > olefins > paraffins, and compare well with experimental data available in the literature. The enthalpies calculated at the M06-L/6-31++G** level of theory for the two extreme cases, i.e., strongest and weakest interactions, are −62.8 kJ mol−1 (C3H4) and −26.9 kJ mol−1 (C2H6). Additionally, the calculated vibrational frequencies are in good agreement with the characteristic vibrational modes of ETS-10 and of the interactions of hydrocarbons with Na+ in the 12-membered channel in ETS-10." @default.
• W1998086462 created "2016-06-24" @default.
• W1998086462 creator A5000183252 @default.
• W1998086462 creator A5044882411 @default.
• W1998086462 creator A5088123615 @default.
• W1998086462 date "2015-03-20" @default.
• W1998086462 modified "2023-09-27" @default.
• W1998086462 title "A density functional theory study on the interaction of paraffins, olefins, and acetylenes with Na-ETS-10" @default.
• W1998086462 cites W1964923789 @default.
• W1998086462 cites W1966060183 @default.
• W1998086462 cites W1966235871 @default.
• W1998086462 cites W1971007212 @default.
• W1998086462 cites W1972331456 @default.
• W1998086462 cites W1973680628 @default.
• W1998086462 cites W1974345402 @default.
• W1998086462 cites W1974603247 @default.
• W1998086462 cites W1975043894 @default.
• W1998086462 cites W1977964416 @default.
• W1998086462 cites W1984599229 @default.
• W1998086462 cites W1985067463 @default.
• W1998086462 cites W1986488515 @default.
• W1998086462 cites W1988692776 @default.
• W1998086462 cites W1991808881 @default.
• W1998086462 cites W1993383767 @default.
• W1998086462 cites W1997612693 @default.
• W1998086462 cites W1999138140 @default.
• W1998086462 cites W2000495753 @default.
• W1998086462 cites W2002194503 @default.
• W1998086462 cites W2012623848 @default.
• W1998086462 cites W2019160758 @default.
• W1998086462 cites W2023732788 @default.
• W1998086462 cites W2031532542 @default.
• W1998086462 cites W2032875935 @default.
• W1998086462 cites W2035854241 @default.
• W1998086462 cites W2038767330 @default.
• W1998086462 cites W2041523796 @default.
• W1998086462 cites W2046748797 @default.
• W1998086462 cites W2046748972 @default.
• W1998086462 cites W2050392438 @default.
• W1998086462 cites W2051588108 @default.
• W1998086462 cites W2057939933 @default.
• W1998086462 cites W2082926387 @default.
• W1998086462 cites W2083498498 @default.
• W1998086462 cites W2085271039 @default.
• W1998086462 cites W2092164111 @default.
• W1998086462 cites W2093871735 @default.
• W1998086462 cites W2093914988 @default.
• W1998086462 cites W2109562819 @default.
• W1998086462 cites W2110249624 @default.
• W1998086462 cites W2125034019 @default.
• W1998086462 cites W2125918767 @default.
• W1998086462 cites W2131382440 @default.
• W1998086462 cites W2132525235 @default.
• W1998086462 cites W2132973398 @default.
• W1998086462 cites W2145033851 @default.
• W1998086462 cites W2150195378 @default.
• W1998086462 cites W2151798372 @default.
• W1998086462 cites W2156134165 @default.
• W1998086462 cites W2160744209 @default.
• W1998086462 cites W2164664732 @default.
• W1998086462 cites W2169357742 @default.
• W1998086462 cites W2315250864 @default.
• W1998086462 cites W3021046802 @default.
• W1998086462 doi "https://doi.org/10.1007/s00214-015-1642-6" @default.
• W1998086462 hasPublicationYear "2015" @default.
• W1998086462 type Work @default.
• W1998086462 sameAs 1998086462 @default.
• W1998086462 citedByCount "4" @default.
• W1998086462 countsByYear W19980864622016 @default.
• W1998086462 countsByYear W19980864622018 @default.
• W1998086462 countsByYear W19980864622020 @default.
• W1998086462 crossrefType "journal-article" @default.
• W1998086462 hasAuthorship W1998086462A5000183252 @default.
• W1998086462 hasAuthorship W1998086462A5044882411 @default.
• W1998086462 hasAuthorship W1998086462A5088123615 @default.
• W1998086462 hasBestOaLocation W19980864622 @default.
• W1998086462 hasConcept C121332964 @default.
• W1998086462 hasConcept C147368240 @default.
• W1998086462 hasConcept C147597530 @default.
• W1998086462 hasConcept C147789679 @default.
• W1998086462 hasConcept C152365726 @default.
• W1998086462 hasConcept C178790620 @default.
• W1998086462 hasConcept C185592680 @default.
• W1998086462 hasConcept C2777207669 @default.
• W1998086462 hasConcept C2777517455 @default.
• W1998086462 hasConcept C65956243 @default.
• W1998086462 hasConcept C92664086 @default.
• W1998086462 hasConcept C97355855 @default.
• W1998086462 hasConceptScore W1998086462C121332964 @default.
• W1998086462 hasConceptScore W1998086462C147368240 @default.
• W1998086462 hasConceptScore W1998086462C147597530 @default.
• W1998086462 hasConceptScore W1998086462C147789679 @default.
• W1998086462 hasConceptScore W1998086462C152365726 @default.
• W1998086462 hasConceptScore W1998086462C178790620 @default.
• W1998086462 hasConceptScore W1998086462C185592680 @default.
• W1998086462 hasConceptScore W1998086462C2777207669 @default.
• W1998086462 hasConceptScore W1998086462C2777517455 @default.
• W1998086462 hasConceptScore W1998086462C65956243 @default.
• W1998086462 hasConceptScore W1998086462C92664086 @default.
• W1998086462 hasConceptScore W1998086462C97355855 @default.

• next