Nonlinear Phenomena in Complex Systems, 2021, Vol.24, No.4, pp.365-369

NONLINEAR PHENOMENA IN COMPLEX SYSTEMS
An Interdisciplinary Journal

2021, Vol.24, No.4, pp.365-369

PMMA – C₆₀ composite: thermal decomposition experiments in mass spectrometer and quantum chemical modeling

A. O. Pozdnyakov, A. L. Pushkarchuky, S. A. Kuten, and L. F. Babichev

Mass-spectrometric thermal decomposition experiments with submicron films of neat polymethylmethacrylate (PMMA), and PMMA-fullerene composite (PMMA-C₆₀) after UV irradiation are discussed. The experiment registers thermal desorption mass spectra (TDMS), that is the monomer desorption rate versus time upon gradual heating the PMMA films in a given heating regime. The spectra provide information on the amount of the monomer desorbed at different decomposition stages upon heating the given amount of film material as well as on the spectral shape changes. It is shown that both amount of monomer and the TDMS spectral shape are sensitive to the presence of fullerene and UV irradiation. The experimental results are discussed in terms of quantum chemical models of binding. The DFT/B3LYP-D3/def2/J RIJCOSX level of theory was used. The MMA-C₆₀ structures which can yield different amounts of monomer have been compared.

Key words: DFT modeling, electronic structure, PMMA, fullerene, thermal desorption mass spectrometry

DOI: https://doi.org/10.33581/1561-4085-2021-24-4-365-369

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