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Curvature modulates the self-assembly of amphiphilic molecules
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10.1063/1.3499914
/content/aip/journal/jcp/133/14/10.1063/1.3499914
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/14/10.1063/1.3499914

Figures

Image of FIG. 1.
FIG. 1.

Schematic of the simulation system (left) and an initial configuration for adsorption of H3T4 surfactants on a cylindrical solid of (right). The red bead represents head groups, the gray bead represents tail groups, and the lilac cylinder represents a hydrophilic nanomaterial.

Image of FIG. 2.
FIG. 2.

Adsorbed morphologies of H3T4 surfactants on solid surfaces with different curvatures: (a) flat surfaces and [(b) and (c)] cylindrical surfaces. In figure (c), only tail groups of surfactants (gray beads) are shown for clarity. The radius of cylindrical surfaces is given underneath each morphology. The volume fraction of surfactants in the bulk zone was set to 0.002.

Image of FIG. 3.
FIG. 3.

Morphologies of H3T4 surfactants adsorbed on cylindrical surfaces at different bulk surfactant concentrations. Note that the volume fraction of surfactants increases gradually from left to right. The first row: . The second row: . The third row: .

Image of FIG. 4.
FIG. 4.

Adsorbed morphologies of H4T4 surfactants on solid surfaces with different curvatures: (a) flat surfaces and (b) cylindrical surfaces. The volume fraction of surfactants in the bulk zone was set to 0.004. For H2T4 surfactants, (c) shows the adsorbed morphology on flat surfaces and (d) shows those on cylindrical surfaces. In this case, the volume fraction of surfactants in the bulk zone was set to 0.0006. The radius of cylindrical surfaces is given underneath each morphology.

Image of FIG. 5.
FIG. 5.

Integration area for the system composed of the adsorbed aggregates and the solid surface, in which is the actual length of surfactants, is their reference length ( in this work), and is the angle which used to account for the deformation of aggregates perturbed by the adsorbing solid.

Image of FIG. 6.
FIG. 6.

Total free energy for adsorbed aggregates as a function of , at conditions of and .

Image of FIG. 7.
FIG. 7.

Bending energy and adsorption energy for bilayer structures on the flat and cylindrical surfaces, respectively, at the condition of .

Image of FIG. 8.
FIG. 8.

Adsorption energy and deformation energy for the spherical and cylindrical micelles on flat and cylindrical surfaces, respectively, at conditions of and .

Image of FIG. 9.
FIG. 9.

Morphology diagram for adsorbed aggregates on cylindrical surfaces under the condition of . The two circles denote the boundaries of morphological transition on flat surfaces.

Image of FIG. 10.
FIG. 10.

Morphology diagram for aggregates adsorbed on cylindrical surfaces under the condition of .

Tables

Generic image for table
Table I.

Interaction energies between two neighboring sites. Note that the set of interaction parameters for surfactants and solvent molecules is equivalent to that used by Larson in his original work, because the two sets of interaction parameters give the same interchange energies, , where ( with ). is set to negative value to represent adsorption interaction between the hydrophilic surfaces and hydrophilic heads.

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/content/aip/journal/jcp/133/14/10.1063/1.3499914
2010-10-08
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Curvature modulates the self-assembly of amphiphilic molecules
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/14/10.1063/1.3499914
10.1063/1.3499914
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