Research Focus Area: Solid Mechanics

Research Subject: Multiscale Modeling of Nanostructured Polymer-based Materials

Keywords: Atomistic Simulation, Polymer Composites, NanoMaterials, Mechanical Properties, Multiscale Material Modeling (MMM), Equivalent Continuum Modeling, Computational Materials Science, Statistical Mechanics

Description: Nanoscale reinforcements have the potential for developing materials with novel properties. Prediction of physical and chemical properties of these systems involve study of interacting constituent phases at nanometer scales. Classical continuum approach fails to efficiently predict properties at these length scales. Atomistic simulations based on chemical interactions of constituent phases provides a good estimate of properties of these material systems. A computational technique based on molecular mechanics, Molecular Dynamics (MD), is an important tool in estimation of mechanical properties of nanocomposites. A systematic hierarchical modeling approach, Multiscale Material Modeling (MMM), can be employed for prediction of macroscale properties of nanomaterials. MMM employs computational techniques spanning over several length (from angstroms to meters) and time scales.