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• W4304185952 endingPage "111824" @default.
• W4304185952 startingPage "111824" @default.
• W4304185952 abstract "A quantitative understanding and prediction of the viscoelastic relaxation behavior of polymer melts is required to build up predictive multiscale models, which can be utilized for the practical design of viscoelastic materials. We report the application of the Green–Kubo method to compute the common shear relaxation modulus and the rarely reported bulk relaxation modulus for a realistic united atom model of poly(tetramethylene oxide) (PTMO), which is one key components of the segmented polyurethane (PU) elastomers. The temperature and molecular weight dependent viscoelastic behavior is investigated in detail by computing the bulk relaxation modulus K(t) along with shear relaxation modulus G(t). Our results provide new rheological data for PTMO melt based on the united atom model, which incorporates the chemical details of the polymer backbone. The predicted stress relaxation are mapped onto master curves using the time–temperature superposition principle with horizontal and vertical shift factors. The computed shift factors agree with the Williams–Landel–Ferry equation and appear to be similar for the shear and bulk relaxation modulus. The underlying dynamics for the shear and bulk relaxation modulus appear to stem from the same mechanistic origin as both processes seem to sample similar kinetic signature of the reference time scale of the underlying thermally activated processes in the liquid. Our results demonstrate furthermore, that MD simulations with the chemical details beyond coarse-grained models can sample the Rouse dynamics and the transitions towards entanglement, which is evident by the emergence of a plateau in shear relaxation modulus and scaling relations in the diffusion behavior of the monomer at larger molecular weights." @default.
• W4304185952 created "2022-10-11" @default.
• W4304185952 creator A5034633850 @default.
• W4304185952 creator A5062000049 @default.
• W4304185952 creator A5078740776 @default.
• W4304185952 creator A5083785876 @default.
• W4304185952 date "2023-01-01" @default.
• W4304185952 modified "2023-10-15" @default.
• W4304185952 title "Linear viscoelastic shear and bulk relaxation moduli in poly(tetramethylene oxide) (PTMO) using united-atom molecular dynamics" @default.
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• W4304185952 doi "https://doi.org/10.1016/j.commatsci.2022.111824" @default.
• W4304185952 hasPublicationYear "2023" @default.
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