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Interaction energies of ZnO in acrylic polymer lattices
Author(s) -
Klun Ursa,
Zupan Jure,
Solmajer Tom
Publication year - 1999
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/(sici)1521-3919(19990901)8:5<492::aid-mats492>3.0.co;2-t
Subject(s) - ceramic , fourier transform infrared spectroscopy , materials science , polymer , plasticizer , acrylic acid , chemical engineering , infrared spectroscopy , composite material , polymer chemistry , chemistry , organic chemistry , copolymer , engineering
Water‐based acrylic polymers are frequently used as binders in ceramic materials that contain ZnO as a major component. Thin flexible ceramic films used in semiconductor elements are prepared from ceramic powder, polymer binder, dispergant and plasticizer. In the present work, the chemical reaction of acrylic acid, a part of the polymer, and ceramic powder (ZnO) has been studied by semi‐empirical calculations and Fourier transform infrared spectroscopy (FTIR). Systematic evaluation of model structures using varying contents of acrylic acid showed that ZnO adhesion increases as the carboxylate content in the polymer system increases. Interaction energy surfaces provide a quantitative insight into the spatial distribution of ZnO particles in various model structures. These results are also in good agreement with our infrared spectroscopy measurements.