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Monte‐Carlo simulation of copolymer mass spectra
Author(s) -
Montaudo Maurizio S.
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.1993.040020510
Subject(s) - copolymer , copolyester , monte carlo method , ethylene , ozonolysis , polymer chemistry , materials science , adipate , mass spectrum , styrene , chemistry , mass spectrometry , polymer , organic chemistry , composite material , polyester , chromatography , catalysis , statistics , mathematics
A computer program, MACO5, was developed which employs the Monte‐Carlo approach to simulate the time‐variation of the mass spectral peak intensities of a copolymer sample during the synthesis of an A/B copolyester via reactive blending of a mixture of homopolyesters A and B or when a copolymer undergoes partial degradation. The program was first used to simulate literature data consisting of a series of mass spectra of a butadiene/styrene copolymer subjected to partial ozonolysis. It was also used to investigate the role of terminal groups in reactive blending processes. Two models were developed: the first one describes inner‐group ester‐ester exchange reactions, the second describes the process in which and active terminal groups attacks an ester group. The predictions of the two models are compared with recent experimental mass spectral data concerning a poly(ethylene adipate‐ co ‐ethylene terephalate) copolyester.