Matches in SemOpenAlex for { <https://semopenalex.org/work/W2901409140> ?p ?o ?g. }
- W2901409140 endingPage "3371" @default.
- W2901409140 startingPage "3364" @default.
- W2901409140 abstract "Abstract Adsorption of cyclohexane in pure silica zeolites was studied experimentally and by molecular simulations. Based on the adsorption isobars obtained from the quasi‐equilibrated temperature adsorption and desorption (QE‐TPDA) measurements and reported adsorption isotherms for high‐silica zeolites Y, ZSM‐5, and ZSM‐11 we refined Lennard‐Jones parameters for guest‐host interactions available in the literature. Adsorption of cyclohexane from equimolar mixture of twisted‐boat and chair conformations has been screened in 171 pure silica zeolitic structures using grand canonical Monte Carlo simulations. Almost 20 frameworks showing extraordinary preference for adsorption of the chair conformation over the twisted boat one or vice versa were found. This selectivity was attributed to the geometry of channels and cavities present in the pore structures, as all t‐boat selective structures possess channels or cavities of 8.3–9.1 Å. We also differentiated ways of chair‐selectivity depending on the size and shape of the channels or cavities and also on the arrangement of the guest molecules in the pores." @default.
- W2901409140 created "2018-11-29" @default.
- W2901409140 creator A5001040019 @default.
- W2901409140 creator A5018859230 @default.
- W2901409140 creator A5043300159 @default.
- W2901409140 creator A5062521751 @default.
- W2901409140 creator A5062751183 @default.
- W2901409140 date "2018-11-20" @default.
- W2901409140 modified "2023-10-11" @default.
- W2901409140 title "Adsorption of Cyclohexane in Pure Silica Zeolites: High-Throughput Computational Screening Validated by Experimental Data" @default.
- W2901409140 cites W1633068603 @default.
- W2901409140 cites W1963782086 @default.
- W2901409140 cites W1970493581 @default.
- W2901409140 cites W1971531955 @default.
- W2901409140 cites W1976871764 @default.
- W2901409140 cites W1983975383 @default.
- W2901409140 cites W1990110197 @default.
- W2901409140 cites W1990149548 @default.
- W2901409140 cites W1993682055 @default.
- W2901409140 cites W1993938860 @default.
- W2901409140 cites W1996541029 @default.
- W2901409140 cites W2015010408 @default.
- W2901409140 cites W2018860674 @default.
- W2901409140 cites W2019130182 @default.
- W2901409140 cites W2023567549 @default.
- W2901409140 cites W2023619102 @default.
- W2901409140 cites W2030971064 @default.
- W2901409140 cites W2049805226 @default.
- W2901409140 cites W2052756674 @default.
- W2901409140 cites W2072809617 @default.
- W2901409140 cites W2084266203 @default.
- W2901409140 cites W2084554275 @default.
- W2901409140 cites W2085629254 @default.
- W2901409140 cites W2085822586 @default.
- W2901409140 cites W2093534927 @default.
- W2901409140 cites W2120038047 @default.
- W2901409140 cites W2122929299 @default.
- W2901409140 cites W2133391062 @default.
- W2901409140 cites W2138085558 @default.
- W2901409140 cites W2142527360 @default.
- W2901409140 cites W2149529230 @default.
- W2901409140 cites W2149844613 @default.
- W2901409140 cites W2156785153 @default.
- W2901409140 cites W2159435429 @default.
- W2901409140 cites W2169435172 @default.
- W2901409140 cites W2314327218 @default.
- W2901409140 cites W2318304331 @default.
- W2901409140 cites W2325684745 @default.
- W2901409140 cites W2399939467 @default.
- W2901409140 cites W2536197061 @default.
- W2901409140 cites W2742681614 @default.
- W2901409140 cites W2765815100 @default.
- W2901409140 cites W3004565139 @default.
- W2901409140 cites W4245040067 @default.
- W2901409140 cites W4248431198 @default.
- W2901409140 doi "https://doi.org/10.1002/cphc.201800968" @default.
- W2901409140 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30457696" @default.
- W2901409140 hasPublicationYear "2018" @default.
- W2901409140 type Work @default.
- W2901409140 sameAs 2901409140 @default.
- W2901409140 citedByCount "6" @default.
- W2901409140 countsByYear W29014091402019 @default.
- W2901409140 countsByYear W29014091402020 @default.
- W2901409140 countsByYear W29014091402021 @default.
- W2901409140 countsByYear W29014091402022 @default.
- W2901409140 crossrefType "journal-article" @default.
- W2901409140 hasAuthorship W2901409140A5001040019 @default.
- W2901409140 hasAuthorship W2901409140A5018859230 @default.
- W2901409140 hasAuthorship W2901409140A5043300159 @default.
- W2901409140 hasAuthorship W2901409140A5062521751 @default.
- W2901409140 hasAuthorship W2901409140A5062751183 @default.
- W2901409140 hasConcept C118792377 @default.
- W2901409140 hasConcept C127413603 @default.
- W2901409140 hasConcept C147597530 @default.
- W2901409140 hasConcept C147789679 @default.
- W2901409140 hasConcept C150394285 @default.
- W2901409140 hasConcept C161790260 @default.
- W2901409140 hasConcept C162711632 @default.
- W2901409140 hasConcept C178790620 @default.
- W2901409140 hasConcept C185592680 @default.
- W2901409140 hasConcept C2777895876 @default.
- W2901409140 hasConcept C2778077586 @default.
- W2901409140 hasConcept C2778237882 @default.
- W2901409140 hasConcept C32909587 @default.
- W2901409140 hasConcept C42360764 @default.
- W2901409140 hasConceptScore W2901409140C118792377 @default.
- W2901409140 hasConceptScore W2901409140C127413603 @default.
- W2901409140 hasConceptScore W2901409140C147597530 @default.
- W2901409140 hasConceptScore W2901409140C147789679 @default.
- W2901409140 hasConceptScore W2901409140C150394285 @default.
- W2901409140 hasConceptScore W2901409140C161790260 @default.
- W2901409140 hasConceptScore W2901409140C162711632 @default.
- W2901409140 hasConceptScore W2901409140C178790620 @default.
- W2901409140 hasConceptScore W2901409140C185592680 @default.
- W2901409140 hasConceptScore W2901409140C2777895876 @default.
- W2901409140 hasConceptScore W2901409140C2778077586 @default.
- W2901409140 hasConceptScore W2901409140C2778237882 @default.
- W2901409140 hasConceptScore W2901409140C32909587 @default.