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Combining molecular dynamics with Lattice Boltzmann: A hybrid method for the simulation of (charged) colloidal systems
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10.1063/1.1890905
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Affiliations:
1 Institut für Physik, Johannes Gutenberg-Universität Mainz, D-55099 Mainz, Germany
a) Electronic mail: horbach@uni-mainz.de
J. Chem. Phys. 122, 184903 (2005)
/content/aip/journal/jcp/122/18/10.1063/1.1890905
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/18/10.1063/1.1890905
View: Figures

## Figures

FIG. 1.

Sketch of the model for a colloidal particle. The centers of the small spheres represent the points at which the colloidal particle interacts with the LB fluid. The cylinders that connect the spheres with each other are just guides to the eye.

FIG. 2.

for particle of radius as a function of for the indicated values of . The dashed lines are fits with Eq. (33) and the solid lines is a fit with Eq. (32) for , using the hydrodynamic radius as a fit parameter. The inset shows the variation of the hydrodynamic radius , normalized by the assigned sphere radius as a function of (see text).

FIG. 3.

as a function of the particle radius for , and the system sizes and .

FIG. 4.

Time-dependent velocity correlation function (solid lines) of the colloidal particle and the normalized average velocity of the LB fluid at the surface of the particle (dashed lines) for (a) , (b) , (c) , and (d) . The box length was set to , the radius of the particle to , and its mass to . The dotted lines are exponential functions that describe the short-time decay of (note that no fit parameter is involved).

FIG. 5.

for at the indicated system sizes. The dotted line shows the power law (see text).

FIG. 6.

The same as in Fig. 5, but now for the angular velocity correlation function and for . The dotted line shows the power law (see text).

FIG. 7.

Velocity autocorrelation function for and , as calculated for a kicked particle (solid line) and with thermal fluctuations (circles).

FIG. 8.

The same as in Fig. 7, but now for the angular velocity correlation function.

FIG. 9.

Representative configuration of counterion and coion distribution around a macroion of charge . The macroion is the central large grey sphere, the 555 counterions are the light gray coloured small spheres, and the 300 coions are the black small spheres.

FIG. 10.

Plot of the radial density distribution of counterions and coions around the macroion for the two indicated charges . The system with contains 555 counterions and 300 coions, whereas there are 471 counterions and 350 coions in the system with . The inset shows the fluctuation of the temperature of the counterions around its assigned value (solid line).

FIG. 11.

Snapshot of the ionic distribution around the macroion (for the system with ) with an applied electric field of (top) and (bottom), respectively. The electric field is applied in the direction of the black arrow. The rest is similar to Fig. 9.

FIG. 12.

as a function of the external electric field . is the average number of counterions that move with the particle. The inset shows the drift velocity as a function of the electric field .

/content/aip/journal/jcp/122/18/10.1063/1.1890905
2005-05-09
2014-04-21

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