Coarse-Grained Modelling Out of Equilibrium

Abstract

Active matter, responsive ("smart") materials and materials under time-dependent load are systems out of thermal equilibrium. To construct coarse-grained models for such systems, one needs to integrate out a distribution of microstates that evolves in time. This is a challenging task. As a preparation to the topic, we recall equilibrium coarse-graining methods, both theoretical and numerical, such as projection operator formalisms, united atom simulations, numerical reconstruction of memory and Markov State Modelling. Then we review recent developments in theoretical approaches to the non-equilibrium coarse-graining problem, in particular, time-dependent projection operator formalisms, dynamic density functional theory and power functional theory, as well as numerical schemes to contruct explicitly time-dependent memory kernels.

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• Unraveling Internal Friction in a Coarse-Grained Protein Model
• Molecular origin of driving-dependent friction in fluids
• A Gauss-Newton method for iterative optimization of memory kernels for generalized Langevin thermostats in coarse-grained molecular dynamics simulations
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• Machine learning stochastic differential equations for the evolution of order parameters of classical many-body systems in and out of equilibrium
• Viscosity of polymer melts using non-affine theory based on vibrational modes
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• On the generalized Langevin equation and the Mori projection operator technique
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• Non-equilibrium attractor for non-linear stochastic dynamics
• Nonequilibrium free energy during polymer chain growth
• Nonequilibrium friction and free energy estimates for kinetic coarse-graining -- Driven particles in responsive media
• Coarse-graining nonequilibrium diffusions with Markov chains
• Position-dependent memory kernel in generalized Langevin equations: theory and numerical estimation
• Non-equilibrium (thermo)dynamics of colloids under mobile piston compression
• The concept of minimal dissipation and the identification of work in autonomous systems: A view from classical statistical physics
• Weak-Memory Dynamics in Discrete Time
• Modulating internal transition kinetics in responsive macromolecules by collective crowding