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Molecular dynamics simulation of amphiphilic molecules in solution: Micelle formation and dynamic coexistence
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10.1063/1.3105341
/content/aip/journal/jcp/130/14/10.1063/1.3105341
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/14/10.1063/1.3105341
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Schematic illustration of (a) the interaction parameters: , , and and (b) the effects of the hydrophobic attraction and the hydrophilic repulsion on the interfacial curvature. Dark gray (or orange color), gray (or green color), and light gray (or light blue color) denote the hydrophilic head particles, the hydrophobic tail particles, and the solvent particles, respectively. The curvature of the tail-solvent interface (thick line) tends to become larger with the decrease of or with the increase of .

Image of FIG. 2.
FIG. 2.

Snapshots of the self-assembly process for : (a) , (b) , and (c), (d) . The self-assembled structure formed in this process is a disk micelle. In (c) and (d), gray shadows of the disk micelle projected on three planes and an isosurface of tail particles are, respectively, depicted to make the micellar shape understandable. The isosurface is calculated by Gaussian splatting techniques. Dark gray (or orange color) and light gray (or green color) particles denote hydrophilic head particles and hydrophobic tail particles, respectively. Note that solvent molecules are not displayed for clarity.

Image of FIG. 3.
FIG. 3.

Snapshots of the cylindrical micelle formed by amphiphilic molecules at for . In (a) and (b), gray shadows of the cylindrical micelle projected on three planes and an isosurface of tail particles, respectively, are also depicted to make the micellar shape understandable. Dark gray (or orange color) and light gray (or green color) particles denote hydrophilic head particles and hydrophobic tail particles, respectively. Note that solvent molecules are not displayed for clarity.

Image of FIG. 4.
FIG. 4.

Snapshots of the spherical micelles formed by amphiphilic molecules at for . In (b), an isosurface of tail particles is also depicted to make the micellar shape understandable. Dark gray (or orange color) and light gray (or green color) particles denote hydrophilic head particles and hydrophobic tail particles, respectively. Note that solvent molecules are not displayed for clarity.

Image of FIG. 5.
FIG. 5.

The total potential energy vs time (a) for , (b) for , and (c) for . The insets show magnified views in the short time region.

Image of FIG. 6.
FIG. 6.

The radius of gyration versus time (a) for , (b) for , and (c) for . The insets show magnified views in the short time region.

Image of FIG. 7.
FIG. 7.

The fraction of various micellar shapes (disk, cylinder, sphere, and others) of all micelles versus time in the case of (a) for , (b) for , and (c) for . The figures are shown as histograms. The classification of micellar shapes is based on the orientational order parameters concerning the principal axes of inertia of the micelle (Ref. 29).

Image of FIG. 8.
FIG. 8.

The fraction of various micellar shapes (disk, cylinder, sphere, and others) of all micelles vs time in the case of (a) for , (b) for , and (c) for . The figures are shown as histograms. The classification of micellar shapes is based on the orientational order parameters concerning the principal axes of inertia of the micelle (Ref. 29).

Image of FIG. 9.
FIG. 9.

Dynamic coexistence of a disk micelle and a cylindrical micelle for : (a) (disk), (b) (cylinder), (c) (disk), and (d) (cylinder). Dark gray (or orange color) and light gray (or green color) particles denote hydrophilic head particles and hydrophobic tail particles, respectively. Gray shadows of the amphiphilic molecules projected on three planes are also depicted to make the micellar shape understandable. Note that solvent molecules are not displayed for clarity.

Image of FIG. 10.
FIG. 10.

Dynamic coexistence of a cylindrical micelle and spherical micelles for : (a) (cylinder), (b) (sphere), (c) (cylinder), and (d) (sphere). Dark gray (or orange color) and light gray (or green color) particles denote hydrophilic head particles and hydrophobic tail particles, respectively. Gray shadows of the cylindrical micelles projected on three planes are also depicted to make the micellar shape understandable. Note that solvent molecules are not displayed for clarity.

Image of FIG. 11.
FIG. 11.

The time evolution of (a) the total potential energy , (b) the radius of gyration of the largest micelle, (c) the number of micelles , and (d) the fraction of various micellar shapes of the largest micelle in the case of .

Image of FIG. 12.
FIG. 12.

The time evolution of (a) the total potential energy , (b) the radius of gyration of the largest micelle, (c) the number of micelles , and (d) the fraction of various micellar shapes of the largest micelle in the case of .

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/content/aip/journal/jcp/130/14/10.1063/1.3105341
2009-04-08
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular dynamics simulation of amphiphilic molecules in solution: Micelle formation and dynamic coexistence
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/14/10.1063/1.3105341
10.1063/1.3105341
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