Dynamics of Poly(butylene oxide) Well above the Glass Transition. A Fully Atomistic Molecular Dynamics Simulation Study
作者： J. Colmenero , M. Brodeck , A. Arbe , D. Richter
DOI: 10.1021/MA302452T
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摘要: We present fully atomistic molecular dynamics simulations on poly(butylene oxide) (PBO) at a temperature well above the glass transition. The cell is validated by direct comparison of calculated intermediate incoherent scattering functions hydrogens with those obtained from quasielastic neutron (QENS) measurements [Gerstl, C.; Macromolecules 2012, 45, 7293]. information contained in simulated atomic trajectories first used to check validity and explore limits model interpret QENS results that work, which extended also other members series poly(alkylene oxide)s. Furthermore, details segmental localized motions undergone side groups are unveiled simulations. Full rotations pendant take place during decaging main-chain segments.
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