Computer modeling and simulation methods

Mechanical properties of PNCs can also be estimated by using computer modeling and simulation methods at a wide range of length and time scales. Seamless movement from one scale to another, for example, from the molecular scale (e.g., MD) and microscale (e.g., Halphin-Tsai) to macroscale (e.g., finite element method, FEM), and the combination of scales (or the so-called multiscale methods) is the most important prerequisite for the efficient transfer and extrapolation of calculated parameters, properties, and numerical information across length scales. 

Many computer modeling and simulation methods have been developed to study polymer nanocomposites with different nanofiller geometries. Resulting information on molecular simulation is very useful to understand the level of interaction at the interphase between polymer matrix and nanofiller. Molecular simulations results have been incorporated by several authors into continuum mechanics-based models in order to predict the mechanical behavior of polymer nanocomposites. 

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