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Nanostructures in a binary mixture confined in slit-like pores with walls decorated with tethered polymer brushes in the form of stripes: Dissipative particle dynamics study
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10.1063/1.3592562
/content/aip/journal/jcp/134/20/10.1063/1.3592562
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/20/10.1063/1.3592562

Figures

Image of FIG. 1.
FIG. 1.

Geometry of the pore with “in-phase” stripes of polymer chains on both surfaces; the pore size is d and the stripes width is w (top frame). Illustration of chain-chain minimum distances r min for adjacent stripes along X axis and for opposite stripes along Z axis (bottom frame).

Image of FIG. 2.
FIG. 2.

Colour-coded density grid (for details, see the text) ρ AB (x, y, z) for morphologies: lamellar (w = 4, top frame, on the left), mixed (w = 5.1, top frame on the right), and pillar (w = 10, bottom frame). In all cases d = 13.333.

Image of FIG. 3.
FIG. 3.

Additional morphologies observed in pores of the size d = 20: a modulated lamellar (w = 9, top frame) and separated droplets (w = 13, bottom frame).

Image of FIG. 4.
FIG. 4.

Nucleation kinetics of solvent A domains in polymer-free stripes for d = 20, w = 100. Mixture of semidroplets and cylinders (topmost frame, time t = 2000); merge of semidroplets and cylinders (second from the top, t = 2600); merge of two cylinders (third from the top, t = 3000); final single cylinder domain (bottom frame, t = 3600).

Image of FIG. 5.
FIG. 5.

Spontaneous formation of cuboidal domains of solvent A beads in polymer-free stripes, d = 30 .

Image of FIG. 6.
FIG. 6.

Domination of bulk effects for d = 50. Fragments of various morphologies are shown for a typical case of w = 30.

Image of FIG. 7.
FIG. 7.

Sketch for the diagram of morphologies depending on pore sizes d and on stripes widths w.

Image of FIG. 8.
FIG. 8.

Microphase separation of A and B beads for L = 1 stripes at various w. Top frame – bulk-like effects at wd, the cases of cuboidal (d = 13.333, w = 4, on the left) and cylindrical (d = 13.333, w = 6, on the right) domains are shown. Middle frame – stripe-driven formation of pillar morphology at wd (the case d = 20, w = 20 is shown). Bottom frame – reentrant bulk-like microphase separation at d = 50 and w = 90.

Image of FIG. 9.
FIG. 9.

Distributions of the chain-chain shortest distances r min for the chain pairs from adjacent stripes on the same surface, ρ x (r min), and for the chain pairs from opposite stripes in Z direction, ρ z (r min). Top frame – lamellar morphology, bottom frame – pillar morphology, middle frame – transitional mixed morphology. The pore size is d = 13.333.

Image of FIG. 10.
FIG. 10.

Distributions similar to those displayed in Fig. 9. Modulated lamellar (at w = 9) and separate droplets (at w = 13) morphology are shown, the pore size is d = 20.

Image of FIG. 11.
FIG. 11.

Local density and local temperature profiles for lamellar morphology at pore size d = 13.333 and stripe width w = 4. Bead sorts are marked by subscripts and coloured lines, ρ(z) and k B T(z) stand for the total density and temperature profiles, respectively.

Image of FIG. 12.
FIG. 12.

Local density profiles for pillar morphology for the pore size d = 13.333 and for the stripe width w = 10. The notations are the same as in Fig. 11.

Image of FIG. 13.
FIG. 13.

Local density profiles calculated along Z axis within slab regions as explained in the text. The case of “strong” pillar morphology in the pore of the size d = 13.333 and stripe width w = 10.

Image of FIG. 14.
FIG. 14.

Local density profiles calculated along Z axis within slab regions as explained in the text. The case of droplets morphology in the pore of the size d = 20 and stripe width w = 13 is shown here.

Image of FIG. 15.
FIG. 15.

Local density profiles calculated along Z axis within slab regions as explained in the text. The figure illustrates case of “critical” pillar morphology in the pore of the size d = 20 and stripe width w = 30.

Image of FIG. 16.
FIG. 16.

Local density profiles calculated along X axis within the layers adjacent to the surfaces for modulated lamellar morphology. The pore size is d = 20 and stripe width is w = 9.

Tables

Generic image for table
Table I.

Morphologies observed for d = 13.333 and for different stripes widths w and metric properties of polymer chains defined by Eqs. (11)–(14). Estimated standard deviation for G αα does not exceed 1%.

Generic image for table
Table II.

Morphologies observed for d = 20 and for different stripes widths w and metric properties of polymer chains defined by Eqs. (11)–(14). Estimated standard deviation for G αα does not exceed 1%.

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/content/aip/journal/jcp/134/20/10.1063/1.3592562
2011-05-23
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Nanostructures in a binary mixture confined in slit-like pores with walls decorated with tethered polymer brushes in the form of stripes: Dissipative particle dynamics study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/20/10.1063/1.3592562
10.1063/1.3592562
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