Combinatorial Screening of Complex Block Copolymer Assembly with Self-Consistent Field Theory

Drolet, François; Fredrickson, Glenn H.

doi:10.1103/physrevlett.83.4317

Cited by 531 publications

(558 citation statements)

References 23 publications

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“…The coefficients A ij and C ij are constants determined from the block copolymer architecture (we don't show the explicit forms of A ij and C ij here; they can be found in Refs [18,22]), f i is the block ratio of the block copolymer, b is the Kuhn length, χ ij is the Flory-Huggins χ parameter, andG(r − r ′ ) is the Green function which satisfies [−∇ 2 + λ −2 ]G(r − r ′ ) = δ(r − r ′ ) [34,35], where λ is a cutoff length and is about the size of microphase separation structures. P (r) is the Lagrange multiplier for the incompressible condition (φ A (r) + φ B (r) + φ S (r) = 1) [36]. The conformational entropy (3) is expressed in the bilinear form of ψ-field [37,30,22].…”

Section: Free Energy Functionalmentioning

confidence: 99%

Density functional simulation of spontaneous formation of vesicle in block copolymer solutions

Uneyama

2007

The Journal of Chemical Physics

112

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We carry out numerical simulations of vesicle formation based on the density functional theory for block copolymer solutions. It is shown by solving the time evolution equations for concentrations that a polymer vesicle is spontaneously formed from the homogeneous state. The vesicle formation mechanism obtained by our simulation agree with the results of other simulations based on the particle models as well as experiments. By changing parameters such as the volume fraction of polymers or the Flory-Huggins interaction parameter between the hydrophobic subchains and solvents, we can obtain the spherical micelles, cylindrical micelles or bilayer structures, too. We also show that the morphological transition dynamics of the micellar structures can be reproduced by controlling the Flory-Huggins interaction parameter.

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Section: Free Energy Functionalmentioning

confidence: 99%

Density functional simulation of spontaneous formation of vesicle in block copolymer solutions

Uneyama

2007

The Journal of Chemical Physics

112

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“…The real-space method used to calculate the (meta)stable phases of the hard-rod system is based on the polymer SCFT techniques described by Drolet and Fredrickson [1,2,9]. The successful transfer of these techniques has been demon strated in a previous publication by the present author [13].…”

Section: Methodsmentioning

confidence: 99%

“…Progress in this direction has been made in the soft matter area of polymer physics using a suite of computa tional tools developed within numerical self-consistent field theory (SCFT) [1][2][3][4][5][6][7][8]. These computational advances are well summarized in the monograph of Fredrickson [9].…”

Section: Introductionmentioning

confidence: 99%

Predicting the phases of a two-dimensional hard-rod system with real-space self-consistent field theory

Thompson

2006

Phys. Rev. E

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Polymer self-consistent field theory numerical tools are applied to a two-dimensional hard-rod colloidal system. Rods are represented through an interaction site model density functional theory that is derived and expressed from a self-consistent field theory perspective. A weighted density approximation is used within the density functional theory, and the phase space is sampled without bias for any particular morphology. A completely ordered crystal phase is found as well as a liquid crystal state.

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“…[14][15][16][17][18] Alternatively, the morphologies of BCP selfassembly have been successfully studied and predicted by self-consistent field theory (SCFT), 14,[19][20][21][22][23] a field theoretic description of chemical fields exploiting the mean-field approximation. 21 Shi et al 56 and Wang et al 57 proposed SCFT approaches to simulate polyelectrolyte by incorporating Coulomb interactions between polymer segments.…”

Section: Manuscript Text 1 Introductionmentioning

confidence: 99%

Mesoscopic structure prediction of nanoparticle assembly and coassembly: Theoretical foundation

Hur

Hennig

Escobedo

et al. 2010

The Journal of Chemical Physics

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In this work, we present a theoretical framework that unifies polymer field theory and density functional theory in order to efficiently predict ordered nanostructure formation of systems having considerable complexity in terms of molecular structures and interactions. We validate our approach by comparing its predictions with previous simulation results for model systems. We illustrate the flexibility of our approach by applying it to hybrid systems composed of block copolymers and ligand coated nanoparticles. We expect that our approach will enable the treatment of multi-component self-assembly with a level of molecular complexity that approaches experimental systems.

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Combinatorial Screening of Complex Block Copolymer Assembly with Self-Consistent Field Theory

Cited by 531 publications

References 23 publications

Density functional simulation of spontaneous formation of vesicle in block copolymer solutions

Density functional simulation of spontaneous formation of vesicle in block copolymer solutions

Predicting the phases of a two-dimensional hard-rod system with real-space self-consistent field theory

Mesoscopic structure prediction of nanoparticle assembly and coassembly: Theoretical foundation

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