Addition of nanoparticles to a polymer matrix has been found to improve thermal and mechanical properties of the nanocomposite materials such as glass transition temperature (Tg), physical aging, storage and loss moduli, strength, and toughness. Polymer-particle interfaces play a major role in such findings. Polymer surrounding each nanoparticle has altered properties due to the reduced mobility of the polymer chains at these interfaces, leading to a zone of altered properties called the interphase. In these systems with high particle surface area, the interphase zones can percolate through material leading to dramatic changes in bulk properties. Therefore, it is crucial to understand the impact of interfaces on the local (nanoscale) properties.

Coupling experiments with modeling, we are working to extract the true properties of the interphase - the gradient from surface to bulk response - from the effects of substrates and nanoparticles. After experimental results are obtained, an iterative modeling approach can be taken, where the properties of the interphase gradient are modified to match the experimental results.

Molecular Dynamics

Structural insights at the molecular level of polymer nanocomposites are critical to bridging processing and material properties. Interaction between polymer matrix and nanofillers plays an important role in microstructure and dispersion of nanoparticles. Molecular Dynamics (MD) simulation offers a reliable approach to obtaining microstructural information tuning composition parameters of polymer nanocomposites, such as volume fraction of nanofiller, nanofiller surface treatment, etc. In addition, MD simulations can achieve local properties of the interphase region, which can be used as input information in finite element analysis to investigate interphase of polymer nanocomposites.

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Machine Learning-Assisted Polymer Nanocomposite Microstructure Design

Finite Element Analysis

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Effect of Agglomerations on Dielectric and Viscoelastic Properties of Nanocomposite RVEs