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Coarse-grained molecular-dynamics simulations of the self-assembly of pentablock copolymers into micelles
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10.1063/1.2137714
/content/aip/journal/jcp/123/23/10.1063/1.2137714
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/23/10.1063/1.2137714
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

The pentablock copolymer system discussed in the Introduction and its model representation used in the simulations.

Image of FIG. 2.
FIG. 2.

Typical time evolution of the configurational energy during the simulations. Usually, the system reached thermal equilibrium after of simulation time.

Image of FIG. 3.
FIG. 3.

Final configurations of pentablock copolymer system at a concentration of 18% as described by models A and B at different values of the degree of hydrophobicity . The color scheme is the same as in Fig. 1. For clarity, solvent monomers have not been shown in the pictures.

Image of FIG. 4.
FIG. 4.

Structure of the micelles for both models A and B as a function of polymer concentration and degree of hydrophobicity. In the case of model A the increase in the degree of hydrophobicity of -type monomers corresponds to the increase of temperature in an experimental system, while in model B the increase in the hydrophobicity is related to the increase of the level in solution. The dashed line indicates the boundary between the spherical and cylindrical phases.

Image of FIG. 5.
FIG. 5.

The ratios of principal moments of inertia for models A and B at different concentrations and degrees of hydrophobicity averaged over 11 configurations. The solid lines present and the dashed lines show .

Image of FIG. 6.
FIG. 6.

Density distributions for different types of monomers measured from the micelle center of mass for the same configurations as in Fig. 3. The solid lines present -type monomers, the dashed lines -type monomers, and the dotted lines correspond to -type monomers.

Image of FIG. 7.
FIG. 7.

Snapshot of a micelle cut through its center. The color scheme is the same as in Fig. 1. Hydrophilic monomers (light blue) are clearly visible both at the core and the corona of the micelle, thus providing an explicit image of the two peak structure displayed in Fig. 6.

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/content/aip/journal/jcp/123/23/10.1063/1.2137714
2005-12-19
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Coarse-grained molecular-dynamics simulations of the self-assembly of pentablock copolymers into micelles
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/23/10.1063/1.2137714
10.1063/1.2137714
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