Dynamic coarse-graining of linear and non-linear systems: Mori–Zwanzig formalism and beyond

Abstract

To investigate the impact of non-linear interactions on dynamic coarse graining, we study a simplified model system featuring a tracer particle in a complex environment. Using a projection operator formalism and computer simulations, we systematically derive generalized Langevin equations (GLEs) describing the dynamics of this particle. We compare different kinds of linear and non-linear coarse-graining procedures to understand how non-linearities enter reconstructed GLEs and how they influence the coarse-grained dynamics. For non-linear external potentials, we show analytically and numerically that the non-Gaussian parameter and the incoherent intermediate scattering function will not be correctly reproduced by the GLE if a linear projection is applied. This, however, can be overcome by using non-linear projection operators. We also study anharmonic coupling between the tracer and the environment and demonstrate that the reconstructed memory kernel develops an additional trap-dependent contribution. Our study highlights some open challenges and possible solutions in dynamic coarse graining.