FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2041732376> ?p ?o ?g. }

• W2041732376 endingPage "51" @default.
• W2041732376 startingPage "43" @default.
• W2041732376 abstract "This paper presents an efficient method to integrate chemical reactions into molecular dynamics. The methodology requires no more than the knowledge of the empirical intermolecular potentials for the species at play as well as the elementary reaction path among them. We have applied the method to evaluate the reaction rate of copolymerization of ethylene and 1-butene using C5(CH3)4-Si-(CH3)2-N-C5(CH3)3-C-(CH3)3-Ti-Cl2)/methylaluminoxane catalyst, and have successfully demonstrated the propagation dynamics under the same conditions as in the experiment. The reaction rate was estimated from the calculated amount of the polymerized monomers by introducing principles of transition state theory. The calculated reaction rates are comparable with experiment, which illustrates the validity of the method. The simplicity of the RTAMD scheme enables the simulation of large scale systems involving large numbers of simultaneous chemical reactions and the evaluation of the reaction rate." @default.
• W2041732376 created "2016-06-24" @default.
• W2041732376 creator A5026195965 @default.
• W2041732376 creator A5038260027 @default.
• W2041732376 creator A5041731411 @default.
• W2041732376 creator A5047152777 @default.
• W2041732376 creator A5079425945 @default.
• W2041732376 date "2013-01-01" @default.
• W2041732376 modified "2023-10-18" @default.
• W2041732376 title "Application of Reaction Time Accelerating Molecular Dynamic to Modeling of Metallocene-Catalyzed Ethylene/1-butene Copolymerization" @default.
• W2041732376 cites W1010792290 @default.
• W2041732376 cites W1966665541 @default.
• W2041732376 cites W1966750682 @default.
• W2041732376 cites W1972926933 @default.
• W2041732376 cites W1977470456 @default.
• W2041732376 cites W1978002033 @default.
• W2041732376 cites W1981539865 @default.
• W2041732376 cites W1985355992 @default.
• W2041732376 cites W1985704326 @default.
• W2041732376 cites W1993617074 @default.
• W2041732376 cites W1997747597 @default.
• W2041732376 cites W2003162132 @default.
• W2041732376 cites W2011421995 @default.
• W2041732376 cites W2012005461 @default.
• W2041732376 cites W2012928178 @default.
• W2041732376 cites W2015773551 @default.
• W2041732376 cites W2019598866 @default.
• W2041732376 cites W2032108600 @default.
• W2041732376 cites W2036414423 @default.
• W2041732376 cites W2038771624 @default.
• W2041732376 cites W2041255513 @default.
• W2041732376 cites W2041902442 @default.
• W2041732376 cites W2048611587 @default.
• W2041732376 cites W2062145855 @default.
• W2041732376 cites W2065040202 @default.
• W2041732376 cites W2066160463 @default.
• W2041732376 cites W2067202586 @default.
• W2041732376 cites W2069610237 @default.
• W2041732376 cites W2077038356 @default.
• W2041732376 cites W2089670481 @default.
• W2041732376 cites W2094783956 @default.
• W2041732376 cites W2100816704 @default.
• W2041732376 cites W2120860643 @default.
• W2041732376 cites W631327049 @default.
• W2041732376 doi "https://doi.org/10.2477/jccj.2012-0025" @default.
• W2041732376 hasPublicationYear "2013" @default.
• W2041732376 type Work @default.
• W2041732376 sameAs 2041732376 @default.
• W2041732376 citedByCount "0" @default.
• W2041732376 crossrefType "journal-article" @default.
• W2041732376 hasAuthorship W2041732376A5026195965 @default.
• W2041732376 hasAuthorship W2041732376A5038260027 @default.
• W2041732376 hasAuthorship W2041732376A5041731411 @default.
• W2041732376 hasAuthorship W2041732376A5047152777 @default.
• W2041732376 hasAuthorship W2041732376A5079425945 @default.
• W2041732376 hasBestOaLocation W20417323761 @default.
• W2041732376 hasConcept C121332964 @default.
• W2041732376 hasConcept C147597530 @default.
• W2041732376 hasConcept C15920480 @default.
• W2041732376 hasConcept C161790260 @default.
• W2041732376 hasConcept C166940927 @default.
• W2041732376 hasConcept C166950319 @default.
• W2041732376 hasConcept C175113610 @default.
• W2041732376 hasConcept C178790620 @default.
• W2041732376 hasConcept C185592680 @default.
• W2041732376 hasConcept C188027245 @default.
• W2041732376 hasConcept C192562407 @default.
• W2041732376 hasConcept C2777174529 @default.
• W2041732376 hasConcept C2777765387 @default.
• W2041732376 hasConcept C2778597550 @default.
• W2041732376 hasConcept C2780446808 @default.
• W2041732376 hasConcept C32909587 @default.
• W2041732376 hasConcept C44228677 @default.
• W2041732376 hasConcept C521977710 @default.
• W2041732376 hasConcept C97355855 @default.
• W2041732376 hasConceptScore W2041732376C121332964 @default.
• W2041732376 hasConceptScore W2041732376C147597530 @default.
• W2041732376 hasConceptScore W2041732376C15920480 @default.
• W2041732376 hasConceptScore W2041732376C161790260 @default.
• W2041732376 hasConceptScore W2041732376C166940927 @default.
• W2041732376 hasConceptScore W2041732376C166950319 @default.
• W2041732376 hasConceptScore W2041732376C175113610 @default.
• W2041732376 hasConceptScore W2041732376C178790620 @default.
• W2041732376 hasConceptScore W2041732376C185592680 @default.
• W2041732376 hasConceptScore W2041732376C188027245 @default.
• W2041732376 hasConceptScore W2041732376C192562407 @default.
• W2041732376 hasConceptScore W2041732376C2777174529 @default.
• W2041732376 hasConceptScore W2041732376C2777765387 @default.
• W2041732376 hasConceptScore W2041732376C2778597550 @default.
• W2041732376 hasConceptScore W2041732376C2780446808 @default.
• W2041732376 hasConceptScore W2041732376C32909587 @default.
• W2041732376 hasConceptScore W2041732376C44228677 @default.
• W2041732376 hasConceptScore W2041732376C521977710 @default.
• W2041732376 hasConceptScore W2041732376C97355855 @default.
• W2041732376 hasIssue "1" @default.
• W2041732376 hasLocation W20417323761 @default.
• W2041732376 hasOpenAccess W2041732376 @default.
• W2041732376 hasPrimaryLocation W20417323761 @default.

• next