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Generalized Langevin dynamics: Construction and numerical integration of non-Markovian particle-based models

Abstract

We propose a generalized Langevin dynamics (GLD) technique to construct non-Markovian particle-based coarse-grained models from fine-grained reference simulations and to efficiently integrate them. The proposed GLD model has the form of a discretized generalized Langevin equation with distance-dependent two-particle contributions to the self- and pair-memory kernels. The memory kernels are iteratively reconstructed from the dynamical correlation functions of an underlying fine-grained system. We develop a simulation algorithm for this class of non-Markovian models that scales linearly with the number of coarse-grained particles. Our GLD method is suitable for coarse-grained studies of systems with incomplete time scale separation, as is often encountered, e.g., in soft matter systems. We apply the method to a suspension of nanocolloids with frequency-dependent hydrodynamic interactions. We show that the results from GLD simulations perfectly reproduce the dynamics of the underlying fine-grained system. The effective speedup of these simulations amounts to a factor of about 104 . Additionally, the transferability of the coarse-grained model with respect to changes of the nanocolloid density is investigated. The results indicate that the model is transferable to systems with nanocolloid densities that differ by up to one order of magnitude from the density of the reference system.

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Publication details

The article was received on 06 Sep 2018, accepted on 04 Nov 2018 and first published on 05 Nov 2018


Article type: Paper
DOI: 10.1039/C8SM01817K
Citation: Soft Matter, 2018, Accepted Manuscript
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    Generalized Langevin dynamics: Construction and numerical integration of non-Markovian particle-based models

    G. Jung, M. Hanke and F. Schmid, Soft Matter, 2018, Accepted Manuscript , DOI: 10.1039/C8SM01817K

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