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Molecular simulation of the comparative flexibility of bridging linkages in poly(aryl ether sulfone)s and poly(aryl ether ketone)s from a study of isolated oligomers
Author(s) -
Hamerton Ian,
Heald C. Richard,
Howlin Brendan J.
Publication year - 1996
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.1996.040050211
Subject(s) - ether , aryl , sulfone , ketone , conformational isomerism , bridging (networking) , polymer chemistry , molecular dynamics , chemistry , materials science , computational chemistry , molecule , organic chemistry , alkyl , computer science , computer network
Atomistic molecular modelling of the bridging linkages in poly(aryl ether sulfone)s and poly(aryl ether ketone)s have been studied in vacuo. The results of these simulations indicate that models that have bond lengths and angles that agree with X‐ray data are produced from the energy minimised structures and additionally that conformational analysis of these linkages produces low energy conformers that are also accessible in the X‐ray data. The results of these simulations provide confidence in the modelling techniques used and indicate the potential for these models in further simulation of the bulk amorphous state.