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Gibbs ensemble Monte Carlo simulation of adsorption for model surfactant solution in confined slit pores
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10.1063/1.2919556
/content/aip/journal/jcp/128/18/10.1063/1.2919556
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/18/10.1063/1.2919556

Figures

Image of FIG. 1.
FIG. 1.

Evolutions of energy and pressure of a typical production run in the GEMC simulation.

Image of FIG. 2.
FIG. 2.

Snapshot of the typical equilibrium configuration of the surfactant/solvent mixture in the bulk phase simulation at and . Smaller sphere in the surfactant molecules represents the tail particles and the bigger one is the head particles. Solvent is represented as the single sphere.

Image of FIG. 3.
FIG. 3.

(a) The chemical potentials versus the corresponding mole fraction of surfactants in bulk phase, together with the simulated chemical potentials in cell II from the three GEMC simulation cases of the pore. (b) Percentages of surfactants forming the small-size aggregates (PSA) vs the overall surfactant mole fraction in bulk phase. Arrows indicate the CMC point.

Image of FIG. 4.
FIG. 4.

The adsorption isotherms (in the pore densities) of surfactant and solvent in the slit pore of . The dashed lines define the boundary of three distinguished adsorption regions. The line is guide for the eyes.

Image of FIG. 5.
FIG. 5.

Snapshots of equilibrium configurations of confined surfactants in the slit pore of for six different surfactant concentrations, corresponding to the six marked points in Fig. 4. In the surfactant molecules, smaller spheres represent the tail particles and the bigger one is the head particles. Solvent is represented as the single sphere.

Image of FIG. 6.
FIG. 6.

Density distributions of three kinds of particles (head, tail, and solvent) in the pore of for six different concentration points marked in Fig. 4.

Image of FIG. 7.
FIG. 7.

The adsorption isotherms of the surfactant and the solvent in the pore of .

Image of FIG. 8.
FIG. 8.

Density distribution of three kinds of particles (head, tail, and solvent) in the pore of for four different concentration points marked in Fig. 7.

Image of FIG. 9.
FIG. 9.

Snapshots of equilibrium configurations of confined surfactants in the pore of for four different concentration points marked in Fig. 7. The illustrating style for the surfactant molecules is the same as in Fig. 5.

Image of FIG. 10.
FIG. 10.

The micelle size distribution of adsorbed surfactants in the slit pore of for six different surfactant concentrations, corresponding to the six marked points in Fig. 4.

Image of FIG. 11.
FIG. 11.

The micelle size distribution of adsorbed surfactants in the slit pore of for four different surfactant concentrations, corresponding to the four marked points in Fig. 7.

Image of FIG. 12.
FIG. 12.

The average micelle sizes in the two slit pores as a function of the mole fraction of surfactants.

Image of FIG. 13.
FIG. 13.

A comparison of the adsorption isotherms for the three simulation cases in the pore of . Continuous lines show the curve fitting values by Eqs. (5) and (6). The symbol points represent the simulation values.

Tables

Generic image for table
Table I.

Values of the interaction parameters . —head, —tail, —solvent.

Generic image for table
Table II.

Potential parameters in Eq. (2) for the three simulation cases.

Generic image for table
Table III.

Fitting parameters of Eq. (5) and Eq. (6). represents the sorption capacity of the corresponding step , is the equilibrium constants, and is the limit concentration assigned to the step of curve.

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/content/aip/journal/jcp/128/18/10.1063/1.2919556
2008-05-14
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Gibbs ensemble Monte Carlo simulation of adsorption for model surfactant solution in confined slit pores
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/18/10.1063/1.2919556
10.1063/1.2919556
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