Understanding the Structure and Dynamics of Nanocellulose-Based Composites with Neutral and Ionic Poly(methacrylate) Derivatives Using Inelastic Neutron Scattering and DFT Calculations
authors Vilela, C; Freire, CSR; Araujo, C; Rudic, S; Silvestre, AJD; Vaz, PD; Ribeiro-Claro, PJA; Nolasco, MM
nationality International
journal MOLECULES
author keywords bacterial nanocellulose; nanocomposites; poly(2-hydroxyethyl methacrylate); poly(methacroylcholine chloride); poly(methacroylcholine hydroxide); inelastic neutron scattering; DFT calculations
keywords BACTERIAL CELLULOSE NANOCOMPOSITES; DENSITY FUNCTIONALS; IN-SITU; SPECTROSCOPY; PERFORMANCE; MEMBRANES; CARBON; M06
abstract Bacterial nanocellulose (BC)-based composites containing poly(2-hydroxyethyl methacrylate) (PHEMA), poly(methacroylcholine chloride) (PMACC) or poly(methacroylcholine hydroxide) (PMACH) were characterized by inelastic neutron scattering (INS) spectroscopy, combined with DFT (density functional theory) calculations of model systems. A reasonable match between calculated and experimental spectral lines and their intensities was used to support the vibrational assignment of the observed bands and to validate the possible structures. The differences between the spectra of the nanocomposites and the pure precursors indicate that interactions between the components are stronger for the ionic poly(methacrylate) derivatives than for the neutral counterpart. Displaced anions interact differently with cellulose chains, due to the different ability to compete with the O-H center dot center dot center dot O hydrogen bonds in cellulose. Hence, the INS is an adequate technique to delve deeper into the structure and dynamics of nanocellulose-based composites, confirming that they are true nanocomposite materials instead of simple mixtures of totally independent domains.
publisher MDPI
isbn 1420-3049
year published 2020
volume 25
issue 7
digital object identifier (doi) 10.3390/molecules25071689
web of science category Biochemistry & Molecular Biology; Chemistry, Multidisciplinary
subject category Biochemistry & Molecular Biology; Chemistry
unique article identifier WOS:000531833400214

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