Nano tools for macro problems: multiscale molecular modeling of nanostructured polymer systems
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"Nano tools for macro problems: mult..." refers methods in this paper
...For passing to atomistic to mesoscale simulations, one can use a traditional approach based on the estimation of the characteristic ratio, the Kuhn length, and the Flory-Huggins interaction parameter.[39] This approach for determining the input parameters for mesoscale simulation is based on the following information: (1) the bead Composite Interfaces 383...
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95 citations
"Nano tools for macro problems: mult..." refers methods or result in this paper
...This reasoning allowed us to conclude that, in full accordance with mesoscale simulations [43] and experimental evidences [44] exfoliation takes place only partially....
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...Young’s modulus for ABS–MMT nanocomposite and its comparison with experimental data [44]....
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85 citations
"Nano tools for macro problems: mult..." refers background in this paper
...[16,17] Typical results of mesoscale simulation are the morphology and the structure of the matter at nanoscale level at the desired conditions of temperature, composition, and shear....
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...Mesodyn and DPD mesoscale theory and simulation protocols are fully described in the literature.[16,17] The traditional approach described above can be enhanced and improved by considering the detailed structure at the polymer–nanofiller interface....
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83 citations