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Density functional simulation of spontaneous formation of vesicle in block copolymer solutions
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10.1063/1.2463426
/content/aip/journal/jcp/126/11/10.1063/1.2463426
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/11/10.1063/1.2463426
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Schematic representation of two vesicle formation mechanisms from the initial homogeneous state. Black and gray color correspond to hydrophobic and hydrophilic subchains, respectively. (a) Mechanism I: first, small micellar structures are formed. The micellar structures grow by collision and become large cylindrical or open disklike micelles. Finally, the open disklike micelles close up to form closed vesicles. (b) Mechanism II: the initial stage is similar to mechanism I. However, the small micellar structures formed in the initial stage grow up to be large spherical micelles. The large spherical micelles then take the solvent inside and thus vesicles are formed.

Image of FIG. 2.
FIG. 2.

Snapshots of the dynamics simulation for the amphiphilic diblock copolymer solution . Gray surface is the isodensity surface for the hydrophobic subchain, . (a) , (b) , (c) , (d) , (e) , and (f) .

Image of FIG. 3.
FIG. 3.

Snapshots of the dynamics simulation for the amphiphilic diblock copolymer solution . Gray surface is the isodensity surface for the hydrophobic subchain, . (a) , (b) , (c) , and (d) .

Image of FIG. 4.
FIG. 4.

Snapshots of the dynamics simulation for the amphiphilic diblock copolymer solution . Gray surface is the isodensity surface for the hydrophobic subchain, . (a) , (b) , (c) , and (d) .

Image of FIG. 5.
FIG. 5.

Two dimensional cross sections of density field for (a) and (b) . (c) The density correlation function . .

Image of FIG. 6.
FIG. 6.

Snapshots of the dynamics simulations for amphiphilic diblock copolymer solutions with various volume fractions. Gray surface is the isodensity surface for the hydrophobic subchain, at . (a) , (b) , (c) , and (d) . [ corresponds to Fig. 2(d).]

Image of FIG. 7.
FIG. 7.

Snapshots of the dynamics simulations for amphiphilic diblock copolymer solutions with various (the parameter between the hydrophobic chain and the solvent). Gray surface is the isodensity surface for the hydrophobic subchain, at . (a) , (b) , (c) , and (d) . [ corresponds to Fig. 2(d).]

Image of FIG. 8.
FIG. 8.

Snapshots of the structural transition dynamics simulations. The parameter is initially set to and at , is set to lower value. Gray surface is the isodensity surface for the hydrophobic subchain, at . (a) and (b) .

Image of FIG. 9.
FIG. 9.

Snapshots of the dynamics simulations for values of at . [(a) and (b)] , ; [(c) and (d)] , ; and [(e) and (f)] , .

Image of FIG. 10.
FIG. 10.

Snapshots of the dynamics simulations for amphiphilic diblock copolymer solutions with various small box sizes at . (a) box size of ( lattice points), (b) box size of ( lattice points), (c) box size of ( lattice points), and (d) box size of ( lattice points). Supercells (size of ) are shown. Small gray boxes show the real simulation box.

Image of FIG. 11.
FIG. 11.

Snapshots of the dynamics simulations for amphiphilic diblock copolymer solutions with various cutoff lengths . Black color represents . [(a) and (b)] , ; [(c) and (d)] , ; [(e) and (f)] , ; [(g) and (h)] , ; [(i) and (j)] , ; and [(k) and (l)] , .

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/content/aip/journal/jcp/126/11/10.1063/1.2463426
2007-03-16
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Density functional simulation of spontaneous formation of vesicle in block copolymer solutions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/11/10.1063/1.2463426
10.1063/1.2463426
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