Investigator: Marcus Schmidt -- Advisors: Ahmed Ismail, Roger Sauer

Outline

The goal of this project is to develop an atomistic-to-continuum (“bottom-up”) model connecting molecular dynamics and continuum mechanics of surface interactions. To this end, the molecular dynamics simulations would provide, via an analysis of the forces and trajectories obtained, the parameters and mechanisms to be used in an effective continuum-scale formulation. Relevant effects from the molecular dynamics scale would include the extension of work from two to three dimensions, and the explicit incorporation of dynamic processes and temperature dependence. For the continuum scale, this would also involve the definition of temperature and its effects. In addition, we will examine the role played by the length scales, and determine the relevant length scales at which the different models can be coupled. Of special interest with respect to length scales is the minimum length scale at which continuum models are applicable. Ultimately, we aim to produce a continuum-scale model whose only inputs are derived from results obtained at the molecular dynamics scale.