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A7: Dynamical coarse-graining for non-equilibrium steady sates with stochastic dynamics

The role of this project is to develop an alternative, purely dynamical, approach to coarse-graining of driven systems and thus provide insights how dynamical properties of coarse-grained models might be improved. Our main tool will be the network representation of a discrete state space endowed with stochastic dynamics. We will develop a procedure to reduce the state space while trying to preserve the cycle topology. The physical idea behind this approach is that the dynamics of the system is essentially encoded in the currents. To this end we will analytically and numerically study lattice models and transfer our insights to polymer models in shear flow.


Unfolding dynamics of small peptides biased by constant mechanical forces
Fabian Knoch, Thomas Speck
Molecular Systems Design & Engineering, (2018);
doi:10.1039/c7me00080d

Nonequilibrium Markov state modeling of the globule-stretch transition
Fabian Knoch, Thomas Speck
Physical Review E 95 (1), (2017);
doi:10.1103/physreve.95.012503

Thermodynamic formalism for transport coefficients with an application to the shear modulus and shear viscosity
Thomas Palmer, Thomas Speck
The Journal of Chemical Physics 146 (12), 124130 (2017);
doi:10.1063/1.4979124

Polydisperse hard spheres: crystallization kinetics in small systems and role of local structure
Matteo Campo, Thomas Speck
J. Stat. Mech. 2016 (8), 084007 (2016);
doi:10.1088/1742-5468/2016/8/084007

Nucleation pathway and kinetics of phase-separating active Brownian particles
David Richard, Hartmut Löwen, Thomas Speck
Soft Matter 12 (24), 5257-5264 (2016);
doi:10.1039/c6sm00485g

Cycle representatives for the coarse-graining of systems driven into a non-equilibrium steady state
Fabian Knoch, Thomas Speck
New Journal of Physics 17 (11), 115004 (2015);
doi:10.1088/1367-2630/17/11/115004

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