Non-Equilibrium Work And Dissipation in Coarse-Grained Models

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If one intends to coarse-grain the dynamics of a system that is out of thermal equilibrium, one needs to integrate out a non-stationary distribution of microstates. This implies that the entropycorresponding to this distribution will change with time, which in turn implies that there is a non-trivial contribution tothe heat dissipated during processes performed by the coarse-grained variable. The proposed project will focus onthis issue. Using a time-dependent projection operator formalism we will analyze the heat dissipated in a driven system. We will first tackle this problem from the fundamental point of view of theoretical physics and then apply our findings to several numerical test-cases: microrheology of a polymer melt, sliding friction of solids on solids and the dissociation of NaCl in water. Finally we will develop a scale-bridging tool for molecular dynamics simulation that takes non-stationary memory effects into account.This project is part of a research unit proposal. The research unit will study methods to reduce the complexity of non-equilibrium systems. We will apply the methods developed in our project to data from several other projects of this research unit.