A combined molecular dynamics and finite element study on particulate-reinforced polymer nanocomposites
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https://doi.org/10.15625/0866-7136/23759Keywords:
multiscale modeling, molecular dynamics (MD), finite element method (FEM), polymer nanocomposites, computational mechanics, interphaseAbstract
This study introduces a multiscale modeling approach that combines Molecular Dynamics (MD) and the Finite Element Method (FEM) to evaluate the mechanical behavior of polymer composites reinforced with nanoparticles, using functionally graded interphase modeling. At the atomic scale, MD simulations explore interfacial adhesion, the characterization of the perturbed zone (called “interphase”) between the matrix and the nanoparticle, and the mechanical behaviors of each phase in the heterogeneous material. As deduced from the MD simulations when computing the mean squared displacement, the interphase can be modeled as a functionally graded zone. These findings are then integrated into FEM to assess the local mechanical fields as well as the macroscopic properties of the nanocomposite, through different boundary conditions. Different types of functionally graded interphases are simulated, including linear, exponential, and power law. The effects of the reinforcement fraction and the functionally graded interphase are investigated accordingly. The main novelty of the current study is a physics-informed MD-FEM multiscale framework in which the interphase properties are not assumed but directly extracted from Molecular Dynamics simulations. Overall, the proposed methodology offers a physics-informed and computational strategy for investigating the mechanical behavior of nanoparticle-reinforced composites.
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National Foundation for Science and Technology Development
Grant numbers 10.02-2021.62
