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A Monte‐Carlo study of ring formation during step‐growth polymerization in three dimensions
Author(s) -
Fawcett Allan H.,
Mee Richard A. W.,
McBride Frederick V.
Publication year - 1993
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.1993.040020107
Subject(s) - monte carlo method , limiting , polymerization , lattice (music) , degree of polymerization , fraction (chemistry) , molecule , statistical physics , materials science , chemistry , thermodynamics , polymer chemistry , crystallography , physics , polymer , mathematics , chromatography , organic chemistry , statistics , engineering , mechanical engineering , acoustics
The formation of ring and chain molecules during an irreversible step‐growth polymerization has been modelled on a three‐dimensional twenty six choice cubic lattice, and examined by the Monte‐Carlo method. Movements were not allowed in the system in this preliminary study. The limiting value of the extent of reaction was found to be p = 0,9837 (±0,0003), and the number fraction of molecules found to be rings was 0,300 (±0,045), but the weight fraction was much smaller, 0,056 (±0,005).