Green's function molecular dynamics
Including finite heights, shear, and body fields
S. Parayil Venugopalan (TU Delft - (OLD) MSE-7)
Lucia Nicola (TU Delft - (OLD) MSE-7)
Martin H. Müser (Saarland University)
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Abstract
The Green's function molecular dynamics (GFMD) method for the simulation of incompressible solids under normal loading is extended in several ways: shear is added to the GFMD continuum formulation and Poisson numbers as well as the heights of the deformed body can now be chosen at will. In addition, we give the full stress tensor inside the deformed body. We validate our generalizations by comparing our analytical and GFMD results to calculations based on the finite-element method (FEM) and full molecular dynamics simulations. For the investigated systems we observe a significant speed-up of GFMD compared to FEM. While calculation and proof of concept were conducted in two-dimensions only, the methodology can be extended to the three-dimensional case in a straightforward fashion.
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