FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2149772505> ?p ?o ?g. }

• W2149772505 endingPage "11327" @default.
• W2149772505 startingPage "11327" @default.
• W2149772505 abstract "The thermal stability of a dehydrated Cu3(BTC)2 (copper(II) benzene 1,3,5-tricarboxylate) metal–organic framework was studied by molecular dynamics simulation with a ReaxFF reactive force field. The results show that Cu3(BTC)2 is thermally stable up to 565 K. When the temperature increases between 600 K and 700 K, the framework starts to partially collapse. The RDF analysis shows that the long range correlations between Cu dimers disappear, indicating the loss of the main channels of Cu3(BTC)2. When the temperature is above 800 K, we find the decomposition of the Cu3(BTC)2 framework. CO is the major product, and we also observe the release of CO2, O2, 1,3,5-benzenetricarboxylate (C6H3(CO2)3, BTC) and glassy carbon. The Cu dimer is stable up to 1100 K, but we find the formation of new copper oxide clusters at 1100 K. These results are consistent with experimental findings, and provide valuable information for future theoretical investigations of Cu3(BTC)2 and its application in adsorption, separation and catalytic processes." @default.
• W2149772505 created "2016-06-24" @default.
• W2149772505 creator A5053218750 @default.
• W2149772505 creator A5055124393 @default.
• W2149772505 creator A5064447926 @default.
• W2149772505 creator A5070534468 @default.
• W2149772505 creator A5077401838 @default.
• W2149772505 date "2012-01-01" @default.
• W2149772505 modified "2023-10-03" @default.
• W2149772505 title "ReaxFF molecular dynamics simulation of thermal stability of a Cu3(BTC)2 metal–organic framework" @default.
• W2149772505 cites W1970048015 @default.
• W2149772505 cites W1979680610 @default.
• W2149772505 cites W1981822331 @default.
• W2149772505 cites W1983094327 @default.
• W2149772505 cites W1986022082 @default.
• W2149772505 cites W1994176789 @default.
• W2149772505 cites W1997983846 @default.
• W2149772505 cites W1998523963 @default.
• W2149772505 cites W1999826361 @default.
• W2149772505 cites W2001081785 @default.
• W2149772505 cites W2002928929 @default.
• W2149772505 cites W2005683669 @default.
• W2149772505 cites W2018645809 @default.
• W2149772505 cites W2025242525 @default.
• W2149772505 cites W2032813317 @default.
• W2149772505 cites W2037137276 @default.
• W2149772505 cites W2044156159 @default.
• W2149772505 cites W2044917742 @default.
• W2149772505 cites W2050311951 @default.
• W2149772505 cites W2053604067 @default.
• W2149772505 cites W2055578004 @default.
• W2149772505 cites W2057044125 @default.
• W2149772505 cites W2059277244 @default.
• W2149772505 cites W2061581510 @default.
• W2149772505 cites W2065465350 @default.
• W2149772505 cites W2065642169 @default.
• W2149772505 cites W2068590210 @default.
• W2149772505 cites W2071361542 @default.
• W2149772505 cites W2079133813 @default.
• W2149772505 cites W2089119847 @default.
• W2149772505 cites W2103348851 @default.
• W2149772505 cites W2106606833 @default.
• W2149772505 cites W2116516840 @default.
• W2149772505 cites W2131824758 @default.
• W2149772505 cites W2141287164 @default.
• W2149772505 cites W2155155530 @default.
• W2149772505 cites W2160227311 @default.
• W2149772505 cites W2322471691 @default.
• W2149772505 cites W4237590263 @default.
• W2149772505 doi "https://doi.org/10.1039/c2cp41511a" @default.
• W2149772505 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22796865" @default.
• W2149772505 hasPublicationYear "2012" @default.
• W2149772505 type Work @default.
• W2149772505 sameAs 2149772505 @default.
• W2149772505 citedByCount "46" @default.
• W2149772505 countsByYear W21497725052013 @default.
• W2149772505 countsByYear W21497725052014 @default.
• W2149772505 countsByYear W21497725052015 @default.
• W2149772505 countsByYear W21497725052016 @default.
• W2149772505 countsByYear W21497725052017 @default.
• W2149772505 countsByYear W21497725052018 @default.
• W2149772505 countsByYear W21497725052019 @default.
• W2149772505 countsByYear W21497725052020 @default.
• W2149772505 countsByYear W21497725052021 @default.
• W2149772505 countsByYear W21497725052022 @default.
• W2149772505 countsByYear W21497725052023 @default.
• W2149772505 crossrefType "journal-article" @default.
• W2149772505 hasAuthorship W2149772505A5053218750 @default.
• W2149772505 hasAuthorship W2149772505A5055124393 @default.
• W2149772505 hasAuthorship W2149772505A5064447926 @default.
• W2149772505 hasAuthorship W2149772505A5070534468 @default.
• W2149772505 hasAuthorship W2149772505A5077401838 @default.
• W2149772505 hasConcept C10803110 @default.
• W2149772505 hasConcept C121332964 @default.
• W2149772505 hasConcept C127413603 @default.
• W2149772505 hasConcept C147597530 @default.
• W2149772505 hasConcept C147789679 @default.
• W2149772505 hasConcept C150394285 @default.
• W2149772505 hasConcept C154945302 @default.
• W2149772505 hasConcept C159467904 @default.
• W2149772505 hasConcept C160434732 @default.
• W2149772505 hasConcept C178790620 @default.
• W2149772505 hasConcept C179366358 @default.
• W2149772505 hasConcept C185592680 @default.
• W2149772505 hasConcept C192562407 @default.
• W2149772505 hasConcept C2776372370 @default.
• W2149772505 hasConcept C2776653683 @default.
• W2149772505 hasConcept C2777691172 @default.
• W2149772505 hasConcept C2779546866 @default.
• W2149772505 hasConcept C2779851234 @default.
• W2149772505 hasConcept C39353612 @default.
• W2149772505 hasConcept C41008148 @default.
• W2149772505 hasConcept C42360764 @default.
• W2149772505 hasConcept C544153396 @default.
• W2149772505 hasConcept C544778455 @default.
• W2149772505 hasConcept C59061564 @default.
• W2149772505 hasConcept C59593255 @default.
• W2149772505 hasConcept C97355855 @default.

• next