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Infrared absorption spectra of polymers from classical molecular simulation
Author(s) -
Soldera Armand,
Dog JeanPierre
Publication year - 1997
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/masy.19971190116
Subject(s) - polymer , infrared spectroscopy , absorption (acoustics) , materials science , absorption spectroscopy , spectral line , infrared , chemistry , polymer science , chemical physics , analytical chemistry (journal) , physics , optics , organic chemistry , composite material , quantum mechanics
A method is proposed to predict the infrared spectra of amorphous polymers. Based on classical molecular simulation and Kramers‐Kronig relations, it allows the computations of absorption and transmittance spectra of polymer films in near and middle infrared domains with good agreement with experimental data.