Atomic motions in poly(vinyl methyl ether): A combined study by quasielastic neutron scattering and molecular dynamics simulations in the light of the mode coupling theory

The Journal of Chemical Physics
S CapponiJ P Embs

Abstract

Quasielastic neutron scattering experiments (time-of-flight, neutron spin echo, and backscattering) on protonated poly(vinyl methyl ether) (PVME) have revealed the hydrogen dynamics above the glass-transition temperature. Fully atomistic molecular dynamics simulations properly validated with the neutron scattering results have allowed further characterization of the atomic motions accessing the correlation functions directly in real space. Deviations from Gaussian behavior are found in the high-momentum transfer range, which are compatible with the predictions of mode coupling theory (MCT). We have applied the MCT phenomenological version to the self-correlation functions of PVME atoms calculated from our simulation data, obtaining consistent results. The unusually large value found for the lambda-exponent parameter is close to that recently reported for polybutadiene and simple polymer models with intramolecular barriers.

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Citations

Nov 26, 2014·Journal of Molecular Modeling·J SaramakP Polanowski
Mar 23, 2012·Journal of Physics. Condensed Matter : an Institute of Physics Journal·J BartošJ Colmenero
Dec 24, 2018·The Journal of Chemical Physics·Deng Pan, Zhao-Yan Sun
Jan 31, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·J Colmenero
Oct 7, 2017·Physical Chemistry Chemical Physics : PCCP·Paula Malo de MolinaJuan Colmenero
Nov 16, 2013·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Y KhairyJ Colmenero
Jul 4, 2019·The Journal of Physical Chemistry. B·Alexandr NasedkinJan Swenson

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Methods Mentioned

BETA
neutron scattering
differential scanning calorimetry

Software Mentioned

FOCUS
COMPASS
PVME
MCT
MATERIALS STUDIO
NS

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