Coarse-graining of microscopic dynamics into a mesoscopic transient potential model.

@article{Uneyama2020CoarsegrainingOM,
  title={Coarse-graining of microscopic dynamics into a mesoscopic transient potential model.},
  author={Takashi Uneyama},
  journal={Physical review. E},
  year={2020},
  volume={101 3-1},
  pages={
          032106
        }
}
We show that a mesoscopic coarse-grained dynamics model which incorporates the transient potential can be formally derived from an underlying microscopic dynamics model. As a microscopic dynamics model, we employ the overdamped Langevin equation. By utilizing the path probability and the Onsager-Machlup type action, we calculate the path probability for the coarse-grained mesoscopic degrees of freedom. The action for the mesoscopic degrees of freedom can be simplified by incorporating the… 
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References

SHOWING 1-10 OF 88 REFERENCES

A transient bond model for dynamic constraints in meso-scale coarse-grained systems.

This work constructs the RaPiD type transient bond model as a coarse-grained slip-spring model, and shows how model parameters affect the linear viscoelastic behavior and the diffusion behavior and shows that the viscoELastic behavior of entangled polymer systems can be well reproduced by the transient Bond model.

Obtaining fully dynamic coarse-grained models from MD.

A general method to obtain parametrised models for the drift and diffusion terms of the Fokker-Planck equation of a coarse-grained description of molecular systems is presented and an heuristic argument is provided that explains how both approaches are connected.

A Gentle Stochastic Thermostat for Molecular Dynamics

We discuss a dynamical technique for sampling the canonical measure in molecular dynamics. We present a method that generalizes a recently proposed scheme (Samoletov et al., J. Stat. Phys.

Incorporating fluctuations and dynamics in self-consistent field theories for polymer blends

We review various methods to investigate the statics and the dynamics of collective composition fluctuations in dense polymer mixtures within fluctuating-field approaches. The central idea of

Relaxation functions of the Ornstein-Uhlenbeck process with fluctuating diffusivity.

The relaxation function can be expressed in terms of the eigenvalues and eigenfunctions of the transfer matrix for general FD processes and analytic expressions of the relaxation functions in these models and their asymptotic forms are shown.

Langevin equation with fluctuating diffusivity: A two-state model.

A Langevin equation with diffusivity fluctuating between a fast and a slow state is investigated and the relative standard deviation (RSD) of the time-averaged MSD is utilized and it is shown that the RSD exhibits slow relaxation as a signature of the long-time correlation in the fluctuating Diffusivity.

A single particle model to simulate the dynamics of entangled polymer melts.

Properties addressed in this paper are radial distribution functions, dynamic structure factors, and linear as well as nonlinear rheological properties.

Equation of motion for coarse-grained simulation based on microscopic description.

  • T. KinjoS. Hyodo
  • Physics
    Physical review. E, Statistical, nonlinear, and soft matter physics
  • 2007
By substitution of random forces into fluctuating forces in the coarse-grained equation, the equations for Brownian dynamics and dissipative particle dynamics are reproduced.

Dynamics and thermodynamics of complex fluids. II. Illustrations of a general formalism

For a number of well-known time-evolution equations for nonequilibrium systems we extract a common structure from these equations, referred to as a general equation for the nonequilibrium

Fluctuation analysis of time-averaged mean-square displacement for the Langevin equation with time-dependent and fluctuating diffusivity.

A general formula for the relative standard deviation of the TAMSD for the Langevin equation with the time-dependent and fluctuating diffusivity is derived and it is shown that the RSD can be expressed in terms of the correlation function of the diffusivities.
...