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On the comparisons between dissipative particle dynamics simulations and self-consistent field calculations of diblock copolymer microphase separation
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10.1063/1.4804608
/content/aip/journal/jcp/138/19/10.1063/1.4804608
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/19/10.1063/1.4804608

Figures

Image of FIG. 1.
FIG. 1.

Logarithmic plot of the bulk lamellar period of symmetric DBC as a function of χ. The SCF results are shown in curves, where “Standard” denotes the “standard” model, and the FOMC results for the DPD model are shown in symbols.

Image of FIG. 2.
FIG. 2.

Comparisons of the ensemble-averaged profiles of (a) the relative fraction of A segments in the direction (denoted by ) perpendicular to the lamellar interfaces, , and (b) the total segmental density in the -direction, ϕ() ≡ ⟨ϕ() + ϕ()⟩, obtained from our SCF calculations and FOMC simulations of the DPD model at χ = 30π ( in the simulations), where the bulk lamellar period / = 2.658 in the SCF calculations and 2.497 ± 0.002 in the FOMC simulations.

Image of FIG. 3.
FIG. 3.

Differences in the free energy per chain β of various ordered phases from that of the disordered phase obtained from our SCF calculations of the DPD model at (a) = 0.4 and (b) = 0.3. The inset of part (a) uses the free energy per chain of S, , as the reference, and the inset of part (b) shows the difference in the free energy per chain between L and C.

Image of FIG. 4.
FIG. 4.

(a) Reprinted Fig. 9 with permission from R. D. Groot and T. J. Madden, J. Chem. Phys.108, 8713 (Year: 1998)10.1063/1.476300. . (b) Hexagonal packing of cylinders in any - cross section of the cubic simulation box shown in part (a). (c) Reprinted lower-right panel of Fig. 6 with permission from R. D. Groot and T. J. Madden, J. Chem. Phys.108, 8713 (Year: 1998)10.1063/1.476300. . (d) Hexagonal packing of cylinders in any - cross section of the cubic simulation box shown in part (c). See text for more details.

Tables

Generic image for table
Table I.

Mean-field ODT and the corresponding bulk lamellar period (shown in parentheses) of symmetric DBC for four combinations of chain model with non-bonded interaction potential, obtained from RPA. The upper-left corresponds to the “standard” model and the lower-right to the DPD model system.

Generic image for table
Table II.

ODT χ* and the corresponding bulk lamellar period of symmetric DBC for the DPD model at given segment number density ρσ, obtained from FOMC simulations. The corresponding values of the invariant degree of polymerization , the Flory-Huggins parameter χ, and that corrected for the fluctuation effects based on FH theory χ are also listed. See main text for more details.

Generic image for table
Table III.

Comparisons of the bulk period from SCF calculations , that from variable-box FOMC simulations , and the period from fixed-box simulations for lamellae (at = 0.5 and 0.4) and hexagonally packed cylinders (at = 0.3) obtained with various parameters.

Generic image for table
Table IV.

Stable regions in χ of various ordered phases obtained from the SCF calculations of the DPD and the “standard” models; results for the latter model are provided by Mark Matsen. For each A-block volume fraction in the copolymer , the stable phase (having the lowest Helmholtz free energy per chain) is replaced by that in a lower row at higher χ. The last column lists the χ-values at which the DPD simulations were performed; the morphology obtained from the DPD simulations is given in parentheses if it is different from the SCF prediction. See main text for more details.

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/content/aip/journal/jcp/138/19/10.1063/1.4804608
2013-05-21
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: On the comparisons between dissipative particle dynamics simulations and self-consistent field calculations of diblock copolymer microphase separation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/19/10.1063/1.4804608
10.1063/1.4804608
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