Extending a generic and fast coarse-grained molecular dynamics model to examine the mechanical behavior of grafted polymer nanocomposites: data set

This research project focuses on the implementation support and simulation-based evaluation of grafted polymer nanocomposites (PNCs) utilizing an extended coarse-grained molecular dynamics (CG-MD) framework. Grafting polymer chains directly onto nanofillers enhances interfacial load transfer and improves filler dispersion, which significantly alters the macroscopic mechanical properties of the composite. To systematically analyze these nanoscale interactions without prohibitive computational costs, this study utilizes an accelerated CG-MD model modified to incorporate explicit grafting bonds. The research direction involves investigating the synergistic effects of filler volume fraction, grafting density, and nanoparticle size on the overall stiffness and tensile strength of the nanocomposite. By comparing untreated and grafted filler configurations, the model provides critical insights

into the reinforcement mechanisms at the polymer-filler interface. The project development support includes structuring the simulation parameters, analyzing stress-strain behavior under uniaxial deformation, and evaluating the spatial distribution of the grafted chains. This methodology-oriented framework serves as a robust tool for predicting the mechanical performance of advanced polymer nanocomposites, bridging the gap between nanoscale molecular architecture and macroscale engineering applications.

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