Matches in SemOpenAlex for { <https://semopenalex.org/work/W3044335063> ?p ?o ?g. }
- W3044335063 endingPage "14373" @default.
- W3044335063 startingPage "14364" @default.
- W3044335063 abstract "A computer-aided method was developed to screen promising toxic gas adsorbents. The method was based on classical density functional theory (CDFT) with molecular models constructed using quantum density functional theory (QDFT). The accuracy of the theory was first examined by comparison to experimental data. Then, the theory was applied to the screening of 6,301 porous materials for the adsorption of eight toxic gases. At low (100 ppmv) and high (1 bar) concentrations, respectively, zeolites and MOFs appear to be the most promising adsorbents for the gases except CO. A universal correlation between the uptake and heat of adsorption exists for most systems, and the few adsorbents that fail to follow this correlation appear to be promising reusable adsorbents. The flexibility effect is considered by molecular dynamics simulations, which plays an important role in the adsorption and might lead to a significant (more than 95%) decrease in the uptake for the favorable adsorbents." @default.
- W3044335063 created "2020-07-29" @default.
- W3044335063 creator A5001590828 @default.
- W3044335063 creator A5018073672 @default.
- W3044335063 creator A5033680548 @default.
- W3044335063 creator A5040301471 @default.
- W3044335063 creator A5054789376 @default.
- W3044335063 date "2020-07-22" @default.
- W3044335063 modified "2023-10-14" @default.
- W3044335063 title "Screening of Porous Materials for Toxic Gas Adsorption: Classical Density Functional Approach" @default.
- W3044335063 cites W1009591619 @default.
- W3044335063 cites W1963883777 @default.
- W3044335063 cites W1975819770 @default.
- W3044335063 cites W1977200558 @default.
- W3044335063 cites W1980725587 @default.
- W3044335063 cites W1981202676 @default.
- W3044335063 cites W1981368803 @default.
- W3044335063 cites W1988054151 @default.
- W3044335063 cites W1988771277 @default.
- W3044335063 cites W2009317314 @default.
- W3044335063 cites W2009759095 @default.
- W3044335063 cites W2016518303 @default.
- W3044335063 cites W2018215034 @default.
- W3044335063 cites W2039342899 @default.
- W3044335063 cites W2039638206 @default.
- W3044335063 cites W2048555375 @default.
- W3044335063 cites W2053294416 @default.
- W3044335063 cites W2053555648 @default.
- W3044335063 cites W2065194628 @default.
- W3044335063 cites W2077806518 @default.
- W3044335063 cites W2079527895 @default.
- W3044335063 cites W2092157292 @default.
- W3044335063 cites W2100716186 @default.
- W3044335063 cites W2102182691 @default.
- W3044335063 cites W2107129046 @default.
- W3044335063 cites W2136821379 @default.
- W3044335063 cites W2138958945 @default.
- W3044335063 cites W2144096517 @default.
- W3044335063 cites W2152966895 @default.
- W3044335063 cites W2168725496 @default.
- W3044335063 cites W2168919528 @default.
- W3044335063 cites W2322347795 @default.
- W3044335063 cites W2322660131 @default.
- W3044335063 cites W2326088184 @default.
- W3044335063 cites W2331281394 @default.
- W3044335063 cites W2331575371 @default.
- W3044335063 cites W2409811019 @default.
- W3044335063 cites W2496154475 @default.
- W3044335063 cites W2517306470 @default.
- W3044335063 cites W2529065655 @default.
- W3044335063 cites W2553822864 @default.
- W3044335063 cites W2605128638 @default.
- W3044335063 cites W2752936027 @default.
- W3044335063 cites W2754469645 @default.
- W3044335063 cites W2768026606 @default.
- W3044335063 cites W2808362034 @default.
- W3044335063 cites W2884041689 @default.
- W3044335063 cites W2898012348 @default.
- W3044335063 cites W2902702590 @default.
- W3044335063 cites W2935567460 @default.
- W3044335063 cites W2939092792 @default.
- W3044335063 cites W2940865662 @default.
- W3044335063 cites W2965584197 @default.
- W3044335063 cites W651720524 @default.
- W3044335063 cites W1132208815 @default.
- W3044335063 doi "https://doi.org/10.1021/acs.iecr.0c02659" @default.
- W3044335063 hasPublicationYear "2020" @default.
- W3044335063 type Work @default.
- W3044335063 sameAs 3044335063 @default.
- W3044335063 citedByCount "1" @default.
- W3044335063 countsByYear W30443350632021 @default.
- W3044335063 crossrefType "journal-article" @default.
- W3044335063 hasAuthorship W3044335063A5001590828 @default.
- W3044335063 hasAuthorship W3044335063A5018073672 @default.
- W3044335063 hasAuthorship W3044335063A5033680548 @default.
- W3044335063 hasAuthorship W3044335063A5040301471 @default.
- W3044335063 hasAuthorship W3044335063A5054789376 @default.
- W3044335063 hasConcept C105569014 @default.
- W3044335063 hasConcept C127413603 @default.
- W3044335063 hasConcept C147597530 @default.
- W3044335063 hasConcept C150394285 @default.
- W3044335063 hasConcept C152365726 @default.
- W3044335063 hasConcept C178790620 @default.
- W3044335063 hasConcept C185592680 @default.
- W3044335063 hasConcept C192562407 @default.
- W3044335063 hasConcept C42360764 @default.
- W3044335063 hasConcept C6648577 @default.
- W3044335063 hasConceptScore W3044335063C105569014 @default.
- W3044335063 hasConceptScore W3044335063C127413603 @default.
- W3044335063 hasConceptScore W3044335063C147597530 @default.
- W3044335063 hasConceptScore W3044335063C150394285 @default.
- W3044335063 hasConceptScore W3044335063C152365726 @default.
- W3044335063 hasConceptScore W3044335063C178790620 @default.
- W3044335063 hasConceptScore W3044335063C185592680 @default.
- W3044335063 hasConceptScore W3044335063C192562407 @default.
- W3044335063 hasConceptScore W3044335063C42360764 @default.
- W3044335063 hasConceptScore W3044335063C6648577 @default.
- W3044335063 hasFunder F4320321001 @default.