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Origin of Bends in Unperturbed Vinyl Polymers: An Illustration with Polystyrene
Author(s) -
Tatek Yergou B.,
Mattice Wayne L.
Publication year - 2007
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.200700037
Subject(s) - vinyl polymer , tacticity , intramolecular force , polymer , randomness , polystyrene , confined space , monte carlo method , materials science , polymer chemistry , chemical physics , chemistry , copolymer , composite material , stereochemistry , polymerization , organic chemistry , statistics , mathematics
Previous experimental works have shown that dendronized vinyl polymers exhibit bends when adsorbed onto a surface. Two different mechanisms are believed to be responsible for the formation of these bends. These mechanisms are the temperature dependent random fluctuations of torsional bond states on one hand, and the intramolecular interactions due to the randomness in the stereochemical sequence of side chains on the other hand. Investigation of the amplitude and scope of the above mechanisms has been made by studying the conformational space of PS chains via RIS based Monte Carlo sampling. It was found that at low temperature bend formation is due to tacticity, whereas it was thermally driven at high temperature. The existence of a transition temperature between these two bend formation modes was demonstrated. It was also shown that for atactic chains, the maximum of bend formation occurs at P m ≈ 0.7.