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• W2020115468 abstract "To test the effectiveness of stochastic single-chain models in describing the dynamics of entangled polymers, we systematically compare one such model—the slip−spring model—to a multichain model solved using stochastic molecular dynamics (MD) simulations (the Kremer−Grest model). The comparison involves investigating if the single-chain model can adequately describe both a microscopic dynamical and a macroscopic rheological quantity for a range of chain lengths. Choosing a particular chain length in the slip−spring model, the parameter values that best reproduce the mean-square displacement of a group of monomers is determined by fitting to MD data. Using the same set of parameters we then test if the predictions of the mean-square displacements for other chain lengths agree with the MD calculations. We followed this by a comparison of the time dependent stress relaxation moduli obtained from the two models for a range of chain lengths. After identifying a limitation of the original slip−spring model in describing the static structure of the polymer chain as seen in MD, we remedy this by introducing a pairwise repulsive potential between the monomers in the chains. Poor agreement of the mean-square monomer displacements at short times can be rectified by the use of generalized Langevin equations for the dynamics and resulted in significantly improved agreement." @default.
• W2020115468 created "2016-06-24" @default.
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• W2020115468 date "2009-05-11" @default.
• W2020115468 modified "2023-10-18" @default.
• W2020115468 title "Modeling Entangled Dynamics: Comparison between Stochastic Single-Chain and Multichain Models" @default.
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• W2020115468 doi "https://doi.org/10.1021/ma802059p" @default.
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