Multiscale Modeling

Overview of multiscale experimental and simulation methods. Insets: a) Bundles of DWNTs, b) mats containing partially aligned bundles, c) DWNT-polymer yarns, and d) schematic drawing of possible hydrogen-bonding interactions between polymer impregnated strands and functional groups present in the surface of DWNTs.

Our current efforts consist in multiscale modeling of the mechanical and electrical properties of materials with size scaling from nanometer to millimeter and time scaling from picosecond to minute. We employ quantum, molecular, and continuum mechanics models to bridge the size scales.


Specific projects include:

  1. Atomistic modeling. Quantum mechanics modeling (first principle calculations with density functional theory) of molecular structures such as graphene, ZnO and GaN.
  2. Multiphysics nanodevice modeling. Continuum modeling (multiphysics FEM model) of CNT fibers and nanoscale electronic devices.
  3. Fiber Composite Materials. Continuum micromechanical modeling (FEM model) for understanding deformation and damage of fiber reinforced plastic composite materials.
  4. Density functional theory (DFT) and Reactive force field (ReaxFF) MD simulation of functionalized graphene materials.



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