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Understanding the Structure and Dynamics of Nanocellulose-Based Composites with Neutral and ionic Poly(methacrylate) Derivatives using Inelastic Neutron Scattering and DFT Calculations.

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···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.

SUBMITTER: Vilela C

PROVIDER: S-EPMC7180936 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Vibrational Dynamics in crystalline 4-(dimethylamino) benzaldehyde: Inelastic Neutron Scattering and Periodic DFT Study.

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| S-EPMC8780805 | biostudies-literature

Assignment of the Internal Vibrational Modes of C70 by Inelastic Neutron Scattering Spectroscopy and Periodic-DFT.

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The interpretation of polycrystalline coherent inelastic neutron scattering from aluminium.

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| S-EPMC9064772 | biostudies-literature

Onset of Propene Oligomerization Reactivity in ZSM-5 Studied by Inelastic Neutron Scattering Spectroscopy.

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Project description:To study and control the incoherent inelastic background in small-angle neutron scattering, which makes a significant contribution to the detected scattering from hydrocarbon systems, the KWS-2 small-angle neutron scattering diffractometer operated by the Jülich Centre for Neutron Science (JCNS) at Heinz-Maier Leibnitz Zentrum (MLZ), Garching, Germany, was equipped with a secondary single-disc chopper that is placed in front of the sample stage. This makes it possible to record in time-of-flight mode the scattered neutrons in the high-Q regime of the instrument (i.e. short incoming wavelengths and detection distances) and to discard the inelastic component from the measured data. Examples of measurements on different materials routinely used as standard samples, sample containers and solvents in the experiments at KWS-2 are presented. When only the elastic region of the spectrum is used in the data-reduction procedure, a decrease of up to two times in the incoherent background of the experimentally measured scattering cross section may be obtained. The proof of principle is demonstrated on a solution of bovine serum albumin in D2O.

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