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• W2094290464 abstract "Coarse-graining of chemical structure of macromolecules in the melt is investigated using extensive molecular dynamics simulation data which are based on a united atom force-field model of polybutadiene. Systematically increasing the number, n, of the united atoms approximated by an effective coarse-grained monomer, we study the influence of degree of coarse-graining on the structure functions such as the segment-segment intermolecular and intramolecular correlation functions. These results are compared to Monte Carlo simulations of the corresponding coarse-grained bead-spring model and Chen-Kreglewski potential for chain molecules. In contrast to the atomistic chemically realistic model of polybutadiene, the bending and torsional potentials are not included into the coarse-grained models. Nevertheless, for a range of intermediate values of n a good qualitative agreement between intra- and intermolecular coarse-grained correlations of the atomistic model and the coarse-grained bead-spring model is found on large and intermediate length scales, but deviations occur on length scales well below one nanometer. The structure functions obtained for the Chen-Kreglewski chains exhibit many artificial features." @default.
• W2094290464 created "2016-06-24" @default.
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• W2094290464 date "2006-02-04" @default.
• W2094290464 modified "2023-10-02" @default.
• W2094290464 title "How Well Can Coarse-Grained Models of Real Polymers Describe Their Structure? The Case of Polybutadiene" @default.
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• W2094290464 doi "https://doi.org/10.1021/ct0502099" @default.
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• W2094290464 hasPublicationYear "2006" @default.
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