Matches in SemOpenAlex for { <https://semopenalex.org/work/W2927960056> ?p ?o ?g. }
Showing items 1 to 95 of
95
with 100 items per page.
- W2927960056 endingPage "890" @default.
- W2927960056 startingPage "881" @default.
- W2927960056 abstract "Despite the extensive research studies, the understanding of the fundamental mechanisms of chemical transformations at the cracking of hydrocarbons remains unexplored. In the present study, the initial stages of both thermal and catalytic cracking of n ‐octadecane C 18 H 38 (with a nickel Ni 49 particle as a catalyst) were investigated using the ReaxFF force field (the ReaxFF software package). The initial cracking mechanism of n ‐octadecane was simulated at four different temperatures 1,800, 1,900, 2,000, and 2,200 K on a large interface system (2,849 atoms) consisting of 49 nickel atoms surrounded by 50 hydrocarbon molecules. Analysis of trajectories, according to the simulations, reveals a complex mechanism for initiating thermal and catalytic cracking of C 18 H 38 . Thermal cracking of C 18 H 38 is initiated by breaking the C–C bond and proceeds via a free‐radical mechanism, whereas catalytic cracking is preferentially activated by deprotonation and protonation of the C–C bond. This work demonstrates that the ReaxFF force field can be actively used in the study of complex chemical transformations that occur at the cracking of hydrocarbons." @default.
- W2927960056 created "2019-04-11" @default.
- W2927960056 creator A5015327825 @default.
- W2927960056 creator A5037275029 @default.
- W2927960056 creator A5037823203 @default.
- W2927960056 creator A5066933856 @default.
- W2927960056 creator A5080356209 @default.
- W2927960056 creator A5090325082 @default.
- W2927960056 date "2019-03-28" @default.
- W2927960056 modified "2023-10-16" @default.
- W2927960056 title "Cracking of n ‐octadecane: A molecular dynamics simulation" @default.
- W2927960056 cites W1964441532 @default.
- W2927960056 cites W1968018141 @default.
- W2927960056 cites W1993601154 @default.
- W2927960056 cites W1999986438 @default.
- W2927960056 cites W2005131081 @default.
- W2927960056 cites W2035266068 @default.
- W2927960056 cites W2037137276 @default.
- W2927960056 cites W2048909745 @default.
- W2927960056 cites W2051380918 @default.
- W2927960056 cites W2064687669 @default.
- W2927960056 cites W2071361542 @default.
- W2927960056 cites W2074718477 @default.
- W2927960056 cites W2155155530 @default.
- W2927960056 cites W2155766667 @default.
- W2927960056 cites W2316506908 @default.
- W2927960056 cites W2331972820 @default.
- W2927960056 cites W2892451466 @default.
- W2927960056 cites W2950465441 @default.
- W2927960056 doi "https://doi.org/10.1002/jccs.201800245" @default.
- W2927960056 hasPublicationYear "2019" @default.
- W2927960056 type Work @default.
- W2927960056 sameAs 2927960056 @default.
- W2927960056 citedByCount "1" @default.
- W2927960056 countsByYear W29279600562020 @default.
- W2927960056 crossrefType "journal-article" @default.
- W2927960056 hasAuthorship W2927960056A5015327825 @default.
- W2927960056 hasAuthorship W2927960056A5037275029 @default.
- W2927960056 hasAuthorship W2927960056A5037823203 @default.
- W2927960056 hasAuthorship W2927960056A5066933856 @default.
- W2927960056 hasAuthorship W2927960056A5080356209 @default.
- W2927960056 hasAuthorship W2927960056A5090325082 @default.
- W2927960056 hasConcept C121332964 @default.
- W2927960056 hasConcept C147597530 @default.
- W2927960056 hasConcept C147789679 @default.
- W2927960056 hasConcept C161790260 @default.
- W2927960056 hasConcept C178790620 @default.
- W2927960056 hasConcept C185592680 @default.
- W2927960056 hasConcept C2776372370 @default.
- W2927960056 hasConcept C2776653683 @default.
- W2927960056 hasConcept C2778526288 @default.
- W2927960056 hasConcept C31052017 @default.
- W2927960056 hasConcept C32909587 @default.
- W2927960056 hasConcept C504270822 @default.
- W2927960056 hasConcept C58396970 @default.
- W2927960056 hasConcept C59593255 @default.
- W2927960056 hasConcept C97355855 @default.
- W2927960056 hasConceptScore W2927960056C121332964 @default.
- W2927960056 hasConceptScore W2927960056C147597530 @default.
- W2927960056 hasConceptScore W2927960056C147789679 @default.
- W2927960056 hasConceptScore W2927960056C161790260 @default.
- W2927960056 hasConceptScore W2927960056C178790620 @default.
- W2927960056 hasConceptScore W2927960056C185592680 @default.
- W2927960056 hasConceptScore W2927960056C2776372370 @default.
- W2927960056 hasConceptScore W2927960056C2776653683 @default.
- W2927960056 hasConceptScore W2927960056C2778526288 @default.
- W2927960056 hasConceptScore W2927960056C31052017 @default.
- W2927960056 hasConceptScore W2927960056C32909587 @default.
- W2927960056 hasConceptScore W2927960056C504270822 @default.
- W2927960056 hasConceptScore W2927960056C58396970 @default.
- W2927960056 hasConceptScore W2927960056C59593255 @default.
- W2927960056 hasConceptScore W2927960056C97355855 @default.
- W2927960056 hasFunder F4320321079 @default.
- W2927960056 hasFunder F4320324099 @default.
- W2927960056 hasIssue "8" @default.
- W2927960056 hasLocation W29279600561 @default.
- W2927960056 hasOpenAccess W2927960056 @default.
- W2927960056 hasPrimaryLocation W29279600561 @default.
- W2927960056 hasRelatedWork W2087251257 @default.
- W2927960056 hasRelatedWork W2334848284 @default.
- W2927960056 hasRelatedWork W2375915215 @default.
- W2927960056 hasRelatedWork W2392280452 @default.
- W2927960056 hasRelatedWork W2910740314 @default.
- W2927960056 hasRelatedWork W2946221438 @default.
- W2927960056 hasRelatedWork W2958605166 @default.
- W2927960056 hasRelatedWork W4285252770 @default.
- W2927960056 hasRelatedWork W4291189673 @default.
- W2927960056 hasRelatedWork W2530222065 @default.
- W2927960056 hasVolume "66" @default.
- W2927960056 isParatext "false" @default.
- W2927960056 isRetracted "false" @default.
- W2927960056 magId "2927960056" @default.
- W2927960056 workType "article" @default.