### Abstract

Original language | English |
---|---|

Pages (from-to) | 244108-1/11 |

Journal | Journal of Chemical Physics |

Volume | 141 |

Issue number | 24 |

DOIs | |

Publication status | Published - 2014 |

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### Cite this

*Journal of Chemical Physics*,

*141*(24), 244108-1/11. https://doi.org/10.1063/1.4904315

}

*Journal of Chemical Physics*, vol. 141, no. 24, pp. 244108-1/11. https://doi.org/10.1063/1.4904315

**Momentum conserving Brownian dynamics propagator for complex soft matter fluids.** / Padding, J.T.; Briels, W.J.

Research output: Contribution to journal › Article › Academic › peer-review

TY - JOUR

T1 - Momentum conserving Brownian dynamics propagator for complex soft matter fluids

AU - Padding, J.T.

AU - Briels, W.J.

PY - 2014

Y1 - 2014

N2 - We present a Galilean invariant, momentum conserving first order Brownian dynamics scheme for coarse-grained simulations of highly frictional soft matter systems. Friction forces are taken to be with respect to moving background material. The motion of the background material is described by locally averaged velocities in the neighborhood of the dissolved coarse coordinates. The velocity variables are updated by a momentum conserving scheme. The properties of the stochastic updates are derived through the Chapman-Kolmogorov and Fokker-Planck equations for the evolution of the probability distribution of coarse-grained position and velocity variables, by requiring the equilibrium distribution to be a stationary solution. We test our new scheme on concentrated star polymer solutions and find that the transverse current and velocity time auto-correlation functions behave as expected from hydrodynamics. In particular, the velocity auto-correlation functions display a long time tail in complete agreement with hydrodynamics.

AB - We present a Galilean invariant, momentum conserving first order Brownian dynamics scheme for coarse-grained simulations of highly frictional soft matter systems. Friction forces are taken to be with respect to moving background material. The motion of the background material is described by locally averaged velocities in the neighborhood of the dissolved coarse coordinates. The velocity variables are updated by a momentum conserving scheme. The properties of the stochastic updates are derived through the Chapman-Kolmogorov and Fokker-Planck equations for the evolution of the probability distribution of coarse-grained position and velocity variables, by requiring the equilibrium distribution to be a stationary solution. We test our new scheme on concentrated star polymer solutions and find that the transverse current and velocity time auto-correlation functions behave as expected from hydrodynamics. In particular, the velocity auto-correlation functions display a long time tail in complete agreement with hydrodynamics.

U2 - 10.1063/1.4904315

DO - 10.1063/1.4904315

M3 - Article

C2 - 25554134

VL - 141

SP - 244108-1/11

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 24

ER -