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Effect of secondary structure on the self-assembly of amphiphilic molecules: A multiscale simulation study
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10.1063/1.3689298
/content/aip/journal/jcp/136/8/10.1063/1.3689298
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/8/10.1063/1.3689298
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Chemical formulae of the hydrophobic (H) and hydrophilic (P) residues.

Image of FIG. 2.
FIG. 2.

Mapping of hydrophobic (H) hydrophilic (P) residues into a two-site CG representation.

Image of FIG. 3.
FIG. 3.

Comparison of results from atomistic and coarse-grained simulations for the free energy of association 10-b-10 block copolymers with a homochiral hydrophobic block. Also shown are snapshots of the molecules at the free energy minimum.

Image of FIG. 4.
FIG. 4.

Comparison of free energy of association of a pair of (a) 10-b-10 mer and (b) 20-b-20 mer of block copolymers with homochiral hydrophobic block versus that with a heterochiral hydrophobic block. In general, hydrophobic and hydrophilic segments have been red and blue color-coded respectively. However, in the atomistic snapshot, for the hydrophilic part, green and blue color have been used for residues with opposite chirality.

Image of FIG. 5.
FIG. 5.

Comparison of snapshot corresponding to minimum free energy configuration of two sequence isomers of 10-b-10 block copolymer with (a) homochiral and (b) heterochiral hydrophobic block. For distinguishing residues with different chirality, different color code has been used. For hydrophilic part, green and blue color have been used for residues with opposite chirality while for hydrophobic part, red and cyan color have been used for residues with opposite chirality. For homochiral hydrophobic block, due to presence of single chirality, only one color (red) has been used.

Image of FIG. 6.
FIG. 6.

Time profile of (a) number of clusters, N(t), and (b) size of the largest cluster, obtained from coarse-grained simulation of 20-b-20 block copolymers at a concentration of 110 mg/mL.

Image of FIG. 7.
FIG. 7.

Double exponential fit of time-profile of normalized cluster size S(t), for (a) helix-coil and (b) coil-coil block copolymers, at a concentration of 110 mg/mL.

Image of FIG. 8.
FIG. 8.

Comparison of largest cluster-size distribution between rod-coil and coil-coil block copolymers.

Image of FIG. 9.
FIG. 9.

Representative snapshot of the largest micelles for (a) helix-coil block copolymers and (b) coil-coil block copolymers. Hydrophobic and hydrophilic segments have been red and blue color-coded, respectively.

Image of FIG. 10.
FIG. 10.

(a) Density profile of various components of the micelles. (b) Pair correlation function between counterions and hydrophilic segments of the micelles.

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/content/aip/journal/jcp/136/8/10.1063/1.3689298
2012-02-24
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Effect of secondary structure on the self-assembly of amphiphilic molecules: A multiscale simulation study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/8/10.1063/1.3689298
10.1063/1.3689298
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