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Distinct Element Modeling of Nanostructures and Nanomaterials

Technology #20150063

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Carbon NanotubeVan der Waals
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Researchers
Traian Dumitrică, PhD
Associate Professor, Mechanical Engineering, College of Science and Engineering
External Link (www.me.umn.edu)
Roberto Ballarini, PhD
Civil Engineering and Environmental Engineering, University of Houston
Managed By
Andrew Morrow
Technology Licensing Officer

Mesoscale Mechanics Simulation

Modeling the mesoscale mechanics of nanomaterials such as carbon nanotubes is of critical interest. A new framework, based on the Distinct Element Method (DEM), simulates mesoscale mechanics of nanostructures and nanostructured materials. The method uses distinct elements (rigid particles) to model elementary discrete cells (grains or representative elements) of nanostructures, including nanofibers. Interactions between distinct elements are largely based on atomistically-informed contact models, onto which the atomic-scale interactions are mapped.

Mesoscale Modeling Framework

Mesoscale modeling is currently an important challenge. Where other methods have failed, this framework provides several successful modeling solutions for carbon nanotubes and nanostructures. The unique technology leverages DEM—for the first time ever—in modeling both the mechanics of nanomaterials as well as the elastic, plastic and brittle behavior of polycrystalline materials. It is the first mesoscale model to use parallel bond contact in modeling elasticity of filaments and the first to use realistic van der Waals (vdW) contact models for interactions between cylindrical segments of filaments. Furthermore, it provides representation of energy dissipation in filamentous materials due to sliding friction, vdW interactions between filaments with anisotropic vdW contact models, and intergrain plasticity and fracture in polycrystals with customized contact models.

BENEFITS AND FEATURES:

  • Based on the Distinct Element Method (DEM)
  • Simulates mesoscale mechanics of nanostructures and nanostructured materials
  • Parallel bond contact in modeling elasticity of filaments
  • Realistic van der Waals contact models for interactions

APPLICATIONS:

  • Modeling large scale carbon nanotube assemblies

Phase of Development Beta