We have shown how MD simulations can be used as a data source for parameterizing hyperelastic constitutive relations to describe SAMs. Using these constitutive models, contact quantities can be calculated much more efficiently via continuum modeling in place of the more expensive atomistic MD simulations. This consequently allows us to greatly expand the search space of contact studies to include a larger number of conditions than would be possible with purely MD methods. This method can be extended to measure dynamical contact processes, such as friction. Essentially, the requirement would be to construct a law for the friction coefficient based on MD simulations, which becomes essentially a parameter-fitting task like that accomplished here for static problems.
展开▼
