IR and Py-GC/MS spectral simulation of polymer film by quantum chemical and quantum molecular dynamics calculations using the polymer models View Full Text


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Article Info

DATE

2014-12

AUTHORS

Kazunaka Endo, Koichiro Hayashi, Tomonori Ida, Tetsuo Takemura

ABSTRACT

We have simulated IR and pyrolysis gas chromatography mass spectrometry (Py-GCMS) spectra of six polymers (PE, PP, PS, PET, N6, PVDF) with the density-functional theory and quantum molecular dynamics calculations on model oligomers. In the former calculations, experimental harmonic frequencies of the polymers have been assigned from the simulated IR spectra. In the latter QMD calculations on thermal decomposition of polymer models, the approximated mass spectra of six (PE, PP, PS, PET, N6, PVDF) polymers were almost in good accordance with the experimental results in Py-GC/MS, although we adjusted the decomposition temperatures to 2240, 2520, and 2800 K as the average absolute deviation of 8%. More... »

PAGES

2370-2379

References to SciGraph publications

Identifiers

URI

http://scigraph.springernature.com/pub.10.1134/s0036024414130081

DOI

http://dx.doi.org/10.1134/s0036024414130081

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1045662388


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