Scale-Bridging Simulations of Polymers: What Can We Learn for Fracture and Interphases?
Please login to view abstract download link
It is still a challenge in complex materials like polymers to consider the atomistic or molecular structure in simulations addressing interphases or fracture. Typically, these kinds of materials exhibit multiple hierarchical levels spanning a large range of length and time scales. In addition, the formation of entanglements and/or crosslinks of the chain-like macromolecules demand for simulation techniques that can appropriately capture these peculiarities. This, in turn, means that established strategies specifically developed for crystalline materials are usually not sufficient. This presentation introduces the Capriccio method as a means to link molecular dynamics and the finite element method to consider molecular processes for typical engineering applications at the macroscale. By design, the Capriccio method is a multiscale domain-decomposition strategy that employs the fine-scale, discrete atomistic or molecular description only in regions of a specimen exposed to high loads or exhibiting, e.g., material or geometric discontinuities. Some examples from recent research activities in the context of amorphous materials will be given.
