FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2126685949> ?p ?o ?g. }

• W2126685949 endingPage "1209" @default.
• W2126685949 startingPage "1195" @default.
• W2126685949 abstract "This paper reports reactive dynamics (RD) simulations of a macro-model of Morwell Brown coal using the ReaxFF reactive force field. We find that these reactive MD simulations successfully reproduce thermal decomposition processes of defunctionalization, depolymerization and rearrangement of the residual structure observed in various experimental studies. For example, our simulations indicate that the decarboxylation and dehydroxylation of the lignin side chain of the Morwell model involves the formation of double bonds conjugated with the aromatic rings. The process of defunctionalization of the methoxy functions involving the formation of phenolic structures in the residue has been confirmed. We also observe that gaseous hydrocarbons are generated by cleavage of C–C bonds of the lignin side chain. The success in using ReaxFF RD to describe the molecular processes underlying the kinetics in pyrolysis of this model of coal plus the success of a similar previous study on the algaenan of Botryococcus braunii race L biopolymer model of kerogens suggests that such computation can be useful in providing molecular based kinetic models for other pyrolysis processes underlying the organic transformations in sedimentary materials." @default.
• W2126685949 created "2016-06-24" @default.
• W2126685949 creator A5007819149 @default.
• W2126685949 creator A5026786379 @default.
• W2126685949 creator A5035627473 @default.
• W2126685949 creator A5064939524 @default.
• W2126685949 creator A5077401838 @default.
• W2126685949 date "2009-12-01" @default.
• W2126685949 modified "2023-10-14" @default.
• W2126685949 title "Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures" @default.
• W2126685949 cites W1977997081 @default.
• W2126685949 cites W1979680610 @default.
• W2126685949 cites W1980924125 @default.
• W2126685949 cites W1993863601 @default.
• W2126685949 cites W2009297199 @default.
• W2126685949 cites W2013480033 @default.
• W2126685949 cites W2026291014 @default.
• W2126685949 cites W2028352269 @default.
• W2126685949 cites W2035266068 @default.
• W2126685949 cites W2036124995 @default.
• W2126685949 cites W2044019992 @default.
• W2126685949 cites W2051035931 @default.
• W2126685949 cites W2053487984 @default.
• W2126685949 cites W2059344540 @default.
• W2126685949 cites W2061603561 @default.
• W2126685949 cites W2067593044 @default.
• W2126685949 cites W2079350102 @default.
• W2126685949 cites W2097811162 @default.
• W2126685949 cites W2117304598 @default.
• W2126685949 cites W2134771096 @default.
• W2126685949 cites W2137963118 @default.
• W2126685949 cites W2138471332 @default.
• W2126685949 cites W2146041379 @default.
• W2126685949 cites W2149175936 @default.
• W2126685949 cites W2155155530 @default.
• W2126685949 cites W2161025573 @default.
• W2126685949 cites W2171397794 @default.
• W2126685949 cites W3018110811 @default.
• W2126685949 cites W2461229112 @default.
• W2126685949 doi "https://doi.org/10.1016/j.orggeochem.2009.09.001" @default.
• W2126685949 hasPublicationYear "2009" @default.
• W2126685949 type Work @default.
• W2126685949 sameAs 2126685949 @default.
• W2126685949 citedByCount "169" @default.
• W2126685949 countsByYear W21266859492012 @default.
• W2126685949 countsByYear W21266859492013 @default.
• W2126685949 countsByYear W21266859492014 @default.
• W2126685949 countsByYear W21266859492015 @default.
• W2126685949 countsByYear W21266859492016 @default.
• W2126685949 countsByYear W21266859492017 @default.
• W2126685949 countsByYear W21266859492018 @default.
• W2126685949 countsByYear W21266859492019 @default.
• W2126685949 countsByYear W21266859492020 @default.
• W2126685949 countsByYear W21266859492021 @default.
• W2126685949 countsByYear W21266859492022 @default.
• W2126685949 countsByYear W21266859492023 @default.
• W2126685949 crossrefType "journal-article" @default.
• W2126685949 hasAuthorship W2126685949A5007819149 @default.
• W2126685949 hasAuthorship W2126685949A5026786379 @default.
• W2126685949 hasAuthorship W2126685949A5035627473 @default.
• W2126685949 hasAuthorship W2126685949A5064939524 @default.
• W2126685949 hasAuthorship W2126685949A5077401838 @default.
• W2126685949 hasConcept C10803110 @default.
• W2126685949 hasConcept C127413603 @default.
• W2126685949 hasConcept C147597530 @default.
• W2126685949 hasConcept C154945302 @default.
• W2126685949 hasConcept C159467904 @default.
• W2126685949 hasConcept C161790260 @default.
• W2126685949 hasConcept C178790620 @default.
• W2126685949 hasConcept C185592680 @default.
• W2126685949 hasConcept C192937433 @default.
• W2126685949 hasConcept C2776372370 @default.
• W2126685949 hasConcept C2776653683 @default.
• W2126685949 hasConcept C2781052789 @default.
• W2126685949 hasConcept C36759035 @default.
• W2126685949 hasConcept C41008148 @default.
• W2126685949 hasConcept C42360764 @default.
• W2126685949 hasConcept C49852136 @default.
• W2126685949 hasConcept C518851703 @default.
• W2126685949 hasConcept C59593255 @default.
• W2126685949 hasConceptScore W2126685949C10803110 @default.
• W2126685949 hasConceptScore W2126685949C127413603 @default.
• W2126685949 hasConceptScore W2126685949C147597530 @default.
• W2126685949 hasConceptScore W2126685949C154945302 @default.
• W2126685949 hasConceptScore W2126685949C159467904 @default.
• W2126685949 hasConceptScore W2126685949C161790260 @default.
• W2126685949 hasConceptScore W2126685949C178790620 @default.
• W2126685949 hasConceptScore W2126685949C185592680 @default.
• W2126685949 hasConceptScore W2126685949C192937433 @default.
• W2126685949 hasConceptScore W2126685949C2776372370 @default.
• W2126685949 hasConceptScore W2126685949C2776653683 @default.
• W2126685949 hasConceptScore W2126685949C2781052789 @default.
• W2126685949 hasConceptScore W2126685949C36759035 @default.
• W2126685949 hasConceptScore W2126685949C41008148 @default.
• W2126685949 hasConceptScore W2126685949C42360764 @default.
• W2126685949 hasConceptScore W2126685949C49852136 @default.
• W2126685949 hasConceptScore W2126685949C518851703 @default.
• W2126685949 hasConceptScore W2126685949C59593255 @default.

• next