Monte carlo simulation for the structure of polyolefins made with two metallocene catalysts in a batch reactor

Macromolecules

Volumn 39, Issue 14, 2006, Pages 4920-4931

  Inkson, Nathanael J ^a   Das, Chinmay ^a   Read, Daniel J ^a  

^a UNIVERSITY OF LEEDS   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CATALYSTS; HYDROGEN; MOLECULAR WEIGHT; MONTE CARLO METHODS; NUCLEAR MAGNETIC RESONANCE; SYNTHESIS (CHEMICAL);

BATCH REACTOR; METALLOCENE; MOLAR MASS RESINS;

POLYOLEFINS;

EID: 33746297639     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma060654d     Document Type: Article

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25. The choice of a factor of 2 here is not essential to the running of the algorithm, but is not without justification. The algorithm is a "finite difference" algorithm, in which the value of "conversion" attributed to a given chain segment is the average value over that segment (or, in some sense, the value at the middle of the segment). Sometimes (e.g. at branchpoints) the routine calculates an "exact" value of the conversion right at a chain end, using eq 22 or eq 26. In this case, it is appropriate initially to take only a half-increment from the chain end, so that the chain end (where the "exact" conversion is known) lies halfway along a full increment.
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