Matches in SemOpenAlex for { <https://semopenalex.org/work/W4287256876> ?p ?o ?g. }
Showing items 1 to 73 of
73
with 100 items per page.
- W4287256876 abstract "A classical density functional theory (cDFT) based on the PC-SAFT equation of state is proposed for the calculation of adsorption equilibria of pure substances and their mixtures in covalent organic frameworks (COFs). Adsorption isotherms of methane, ethane, n-butane and nitrogen in the COFs TpPa-1 and 2,3-DhaTph are calculated and compared to results from grand canonical Monte Carlo (GCMC) simulations. Mixture adsorption is investigated for the methane/ethane and methane/n-butane binary systems. Excellent agreement between PC-SAFT DFT and GCMC is obtained for all adsorption isotherms up to pressures of 50 bar. The cDFT formalism accurately predicts the selective accumulation of longer hydrocarbons for binary mixtures in the considered COFs. This application shows substantial predictive power of PC-SAFT DFT solved in three-dimensional geometries and the results suggest the method can in the future also be applied for efficient optimization of force field parameters or of structural properties of the porous material based on an analytical theory as opposed to a stochastic simulation." @default.
- W4287256876 created "2022-07-25" @default.
- W4287256876 creator A5011936459 @default.
- W4287256876 creator A5041660095 @default.
- W4287256876 creator A5061197405 @default.
- W4287256876 creator A5063657454 @default.
- W4287256876 date "2021-03-23" @default.
- W4287256876 modified "2023-10-16" @default.
- W4287256876 title "Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations" @default.
- W4287256876 doi "https://doi.org/10.48550/arxiv.2103.12455" @default.
- W4287256876 hasPublicationYear "2021" @default.
- W4287256876 type Work @default.
- W4287256876 citedByCount "0" @default.
- W4287256876 crossrefType "posted-content" @default.
- W4287256876 hasAuthorship W4287256876A5011936459 @default.
- W4287256876 hasAuthorship W4287256876A5041660095 @default.
- W4287256876 hasAuthorship W4287256876A5061197405 @default.
- W4287256876 hasAuthorship W4287256876A5063657454 @default.
- W4287256876 hasBestOaLocation W42872568761 @default.
- W4287256876 hasConcept C105795698 @default.
- W4287256876 hasConcept C121332964 @default.
- W4287256876 hasConcept C147597530 @default.
- W4287256876 hasConcept C147789679 @default.
- W4287256876 hasConcept C150394285 @default.
- W4287256876 hasConcept C152365726 @default.
- W4287256876 hasConcept C161790260 @default.
- W4287256876 hasConcept C178790620 @default.
- W4287256876 hasConcept C180577832 @default.
- W4287256876 hasConcept C185592680 @default.
- W4287256876 hasConcept C19499675 @default.
- W4287256876 hasConcept C2778717364 @default.
- W4287256876 hasConcept C29235156 @default.
- W4287256876 hasConcept C2993125243 @default.
- W4287256876 hasConcept C33923547 @default.
- W4287256876 hasConcept C48372109 @default.
- W4287256876 hasConcept C516920438 @default.
- W4287256876 hasConcept C94375191 @default.
- W4287256876 hasConcept C97355855 @default.
- W4287256876 hasConceptScore W4287256876C105795698 @default.
- W4287256876 hasConceptScore W4287256876C121332964 @default.
- W4287256876 hasConceptScore W4287256876C147597530 @default.
- W4287256876 hasConceptScore W4287256876C147789679 @default.
- W4287256876 hasConceptScore W4287256876C150394285 @default.
- W4287256876 hasConceptScore W4287256876C152365726 @default.
- W4287256876 hasConceptScore W4287256876C161790260 @default.
- W4287256876 hasConceptScore W4287256876C178790620 @default.
- W4287256876 hasConceptScore W4287256876C180577832 @default.
- W4287256876 hasConceptScore W4287256876C185592680 @default.
- W4287256876 hasConceptScore W4287256876C19499675 @default.
- W4287256876 hasConceptScore W4287256876C2778717364 @default.
- W4287256876 hasConceptScore W4287256876C29235156 @default.
- W4287256876 hasConceptScore W4287256876C2993125243 @default.
- W4287256876 hasConceptScore W4287256876C33923547 @default.
- W4287256876 hasConceptScore W4287256876C48372109 @default.
- W4287256876 hasConceptScore W4287256876C516920438 @default.
- W4287256876 hasConceptScore W4287256876C94375191 @default.
- W4287256876 hasConceptScore W4287256876C97355855 @default.
- W4287256876 hasLocation W42872568761 @default.
- W4287256876 hasOpenAccess W4287256876 @default.
- W4287256876 hasPrimaryLocation W42872568761 @default.
- W4287256876 hasRelatedWork W2025200130 @default.
- W4287256876 hasRelatedWork W2046181940 @default.
- W4287256876 hasRelatedWork W2065090495 @default.
- W4287256876 hasRelatedWork W2354824130 @default.
- W4287256876 hasRelatedWork W2365521502 @default.
- W4287256876 hasRelatedWork W2571274751 @default.
- W4287256876 hasRelatedWork W2608406679 @default.
- W4287256876 hasRelatedWork W2616699200 @default.
- W4287256876 hasRelatedWork W2967165608 @default.
- W4287256876 hasRelatedWork W4210956840 @default.
- W4287256876 isParatext "false" @default.
- W4287256876 isRetracted "false" @default.
- W4287256876 workType "article" @default.