Coarse-graining out of equilibrium: from particles to dissipative PDEs

Monday, June 25, 2018 - 1:30pm - 2:30pm
Lind 409
Celia Reina (University of Pennsylvania)
The modeling of dissipative phenomena is of particular complexity. Atomistic/particle models often offer the required physical fidelity; yet, their direct simulation beyond a few nm and ns has proven a challenge even with the most advanced computing platforms. For their part, continuum models can close the length and time scale gap needed in applications; yet, the models are primarily phenomenological. In this talk we will review some existing techniques for non-equilibrium coarse-graining and present a novel physically-based computational strategy to discover dissipative PDEs from particle data. The proposed approach, which is based on an infinite-dimensional fluctuation-dissipation relation, fully computes the dissipative operator, enabling macroscopic simulation of arbitrary initial data without the need for further particle simulations.

Joint work with Xiaoguai Li (UPenn), Nicolas Dirr (U. Cardiff), Peter Embacher (U. Cardiff) and Johannes Zimmer (U. Bath)