Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 159, Issue 8, Pages -Publisher
AIP Publishing
DOI: 10.1063/5.0165541
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By studying a simplified model system with a tracer particle in a complex environment, we derive generalized Langevin equations (GLEs) using a projection operator formalism and computer simulations. We compare different linear and non-linear coarse-graining procedures to understand the influence of non-linearities on the reconstructed GLEs and the coarse-grained dynamics. We show that non-linear projection operators can overcome the limitations of linear projection operators when dealing with non-linear external potentials.
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.
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