The 9th International Conference on Multiscale Materials Modeling
2018年10月28日〜11月2日Osaka International Convention Center
The 9th International Conference on Multiscale Materials Modeling
2018年10月28日〜11月2日Osaka International Convention Center
[SY-A1]Atomistic to continuum: coarse-graining in and out of equilibriumInvited
○Celia Reina1, Xiaoguai Li1, Peter Embacher2, Nicolas Dirr2, Johannes Zimmer3(1.University of Pennsylvania, United States of America, 2.Cardiff University, UK, 3.University of Bath, UK)
We will describe various spatio-temporal coarse-graining procedures to understand the thermodynamic behavior and evolution of general atomistic/particle models. We will first revisit the equilibrium setting, providing further insights into the thermodynamic potentials and the interplay between temperature and the mechanical behavior. Then, we will move to the non-equilibrium setting, where we will discuss how to compute macroscopic dissipative evolutions, in particular parameters. In all cases, the results will be validated with full resolution particle simulations.