FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3107256229> ?p ?o ?g. }

• W3107256229 endingPage "5843" @default.
• W3107256229 startingPage "5830" @default.
• W3107256229 abstract "The use of equations of state (EOS) requires the knowledge of model parameters for each molecule, but experimental data for parameter regression might not always be available. The physical soundness of SAFT-type EOS allows a prediction of their parameters based on quantum mechanics, as was previously shown by our group [Van Nhu et al., J. Phys. Chem. B 2008, 112, 5693]. In this work, a new prediction framework for SAFT parameters based on quantum-mechanically obtained descriptors is derived and extended to associating molecules. The prediction of association parameters requires only unimolecular calculations, even for the prediction of cross-association and induced association, making the new approach easier to use than previous methods. While having a broader applicability and yielding a higher accuracy, the number of universal model parameters is decreased compared to the model by Van Nhu et al., showing a higher physical significance. Application of our new prediction framework to PCP-SAFT and SAFT-VR Mie shows equally good results. Vapor pressures are predicted with an average RMSD of less than 40%, even for associating molecules, densities with less than 8%, and enthalpies of vaporization with less than 10% for nonassociating molecules and less than 25% for associating molecules." @default.
• W3107256229 created "2020-12-07" @default.
• W3107256229 creator A5040407886 @default.
• W3107256229 creator A5069468203 @default.
• W3107256229 date "2020-12-01" @default.
• W3107256229 modified "2023-10-16" @default.
• W3107256229 title "SEPP: Segment-Based Equation of State Parameter Prediction" @default.
• W3107256229 cites W1606270086 @default.
• W3107256229 cites W1964832608 @default.
• W3107256229 cites W1976883040 @default.
• W3107256229 cites W1983107047 @default.
• W3107256229 cites W1985641808 @default.
• W3107256229 cites W1996013733 @default.
• W3107256229 cites W2001385298 @default.
• W3107256229 cites W2006572656 @default.
• W3107256229 cites W2007316395 @default.
• W3107256229 cites W2008209640 @default.
• W3107256229 cites W2008312376 @default.
• W3107256229 cites W2023115758 @default.
• W3107256229 cites W2028602090 @default.
• W3107256229 cites W2034002438 @default.
• W3107256229 cites W2037351876 @default.
• W3107256229 cites W2037929372 @default.
• W3107256229 cites W2040855541 @default.
• W3107256229 cites W2041444572 @default.
• W3107256229 cites W2046270852 @default.
• W3107256229 cites W2048052111 @default.
• W3107256229 cites W2054696217 @default.
• W3107256229 cites W2055563809 @default.
• W3107256229 cites W2061873966 @default.
• W3107256229 cites W2067153323 @default.
• W3107256229 cites W2073328513 @default.
• W3107256229 cites W2073662630 @default.
• W3107256229 cites W2076455462 @default.
• W3107256229 cites W2085237940 @default.
• W3107256229 cites W2089545684 @default.
• W3107256229 cites W2092591567 @default.
• W3107256229 cites W2093404119 @default.
• W3107256229 cites W2097494644 @default.
• W3107256229 cites W2102696346 @default.
• W3107256229 cites W2137430232 @default.
• W3107256229 cites W2137889854 @default.
• W3107256229 cites W2145881875 @default.
• W3107256229 cites W2150540474 @default.
• W3107256229 cites W2156477954 @default.
• W3107256229 cites W2217882217 @default.
• W3107256229 cites W2318148586 @default.
• W3107256229 cites W2330523619 @default.
• W3107256229 cites W2412393944 @default.
• W3107256229 cites W2590131376 @default.
• W3107256229 cites W2756753514 @default.
• W3107256229 cites W2781521282 @default.
• W3107256229 cites W2785394421 @default.
• W3107256229 cites W2962861441 @default.
• W3107256229 cites W3139479016 @default.
• W3107256229 cites W4213342439 @default.
• W3107256229 cites W4244780525 @default.
• W3107256229 cites W4362068852 @default.
• W3107256229 cites W65570916 @default.
• W3107256229 doi "https://doi.org/10.1021/acs.jced.0c00733" @default.
• W3107256229 hasPublicationYear "2020" @default.
• W3107256229 type Work @default.
• W3107256229 sameAs 3107256229 @default.
• W3107256229 citedByCount "6" @default.
• W3107256229 countsByYear W31072562292022 @default.
• W3107256229 countsByYear W31072562292023 @default.
• W3107256229 crossrefType "journal-article" @default.
• W3107256229 hasAuthorship W3107256229A5040407886 @default.
• W3107256229 hasAuthorship W3107256229A5069468203 @default.
• W3107256229 hasConcept C121332964 @default.
• W3107256229 hasConcept C121864883 @default.
• W3107256229 hasConcept C178790620 @default.
• W3107256229 hasConcept C185592680 @default.
• W3107256229 hasConcept C18762648 @default.
• W3107256229 hasConcept C195801359 @default.
• W3107256229 hasConcept C199360897 @default.
• W3107256229 hasConcept C3288061 @default.
• W3107256229 hasConcept C32909587 @default.
• W3107256229 hasConcept C39920170 @default.
• W3107256229 hasConcept C41008148 @default.
• W3107256229 hasConcept C53810900 @default.
• W3107256229 hasConcept C60778519 @default.
• W3107256229 hasConcept C97355855 @default.
• W3107256229 hasConceptScore W3107256229C121332964 @default.
• W3107256229 hasConceptScore W3107256229C121864883 @default.
• W3107256229 hasConceptScore W3107256229C178790620 @default.
• W3107256229 hasConceptScore W3107256229C185592680 @default.
• W3107256229 hasConceptScore W3107256229C18762648 @default.
• W3107256229 hasConceptScore W3107256229C195801359 @default.
• W3107256229 hasConceptScore W3107256229C199360897 @default.
• W3107256229 hasConceptScore W3107256229C3288061 @default.
• W3107256229 hasConceptScore W3107256229C32909587 @default.
• W3107256229 hasConceptScore W3107256229C39920170 @default.
• W3107256229 hasConceptScore W3107256229C41008148 @default.
• W3107256229 hasConceptScore W3107256229C53810900 @default.
• W3107256229 hasConceptScore W3107256229C60778519 @default.
• W3107256229 hasConceptScore W3107256229C97355855 @default.
• W3107256229 hasFunder F4320320879 @default.

• next