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Multiscale Modeling: MD Coupled with Finite Element Methods

Explore multiscale modeling using the integration of molecular dynamics with finite element methods. Learn about course-grained molecular dynamics and the Hamiltonian for multiple length scales. Dive into MEMS and the tight-binding approach, observing MD on a detailed mesh with atomic representation.

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Multiscale Modeling: MD Coupled with Finite Element Methods

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  1. Multiple length scales • Molecular dynamics coupled with finite element methods • Course grained molecular dynamics Rudd and Broughton, phys. stat. sol. (b) 217, 251 (2000).

  2. MicroElectroMechanical Systems MEMS Rudd and Broughton, phys. stat. sol. (b) 217, 251 (2000).

  3. Hamiltonian for multiple length scales Rudd and Broughton, phys. stat. sol. (b) 217, 251 (2000).

  4. MD Rudd and Broughton, phys. stat. sol. (b) 217, 251 (2000).

  5. Tight-binding

  6. Finite element

  7. Finite element (cont.)

  8. Finest mesh for diamond

  9. Finite Element/MD handshaking

  10. Course Grained Molecular Dynamics • MD on mesh • Each mesh point represents 1 or more atoms • Node are displaced by dynamics of average forces and masses

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