Theory of inhomogeneous weakly charged polyelectrolytes

Shi, An‐Chang; Noolandi, Jaan

doi:10.1002/(sici)1521-3919(19990501)8:3<214::aid-mats214>3.0.co;2-u

Cited by 96 publications

(119 citation statements)

References 20 publications

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“…17 Polyelectrolytes have been the subject of extensive theoretical and computational research for decades. [1][2][3][4][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33] Statistical field theory models have played a significant role in these theoretical investigations, and both mean-field and nonmean-field approaches have been employed to gain insights into the structure and thermodynamics of a wide variety of polyelectrolyte systems. [21][22][23][24][25][26][27][28] Prior to this work, however, there has been no general numerical tool for simulating a field theory model of polyelectrolytes without the use of simplifying approximations.…”

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confidence: 99%

Field‐theoretic simulations of polyelectrolyte complexation

Popov

Lee

Fredrickson

2007

J Polym Sci B Polym Phys

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This viewpoint article is intended as a brief introduction to the emerging subject of field-theoretic simulations (FTS) of charged polymers. While the direct numerical simulation of field theory models has begun to impact several traditional areas of polymer science, including blends and block copolymers, polyelectrolytes have hitherto not been the subject of field-theoretic simulations.Here we report on a preliminary FTS study of polyelectrolyte complexation that demonstrates the potential of this novel numerical approach.Polyelectrolytes are ubiquitous in nature and in applications ranging from personal care products to paints, coatings, and processed foods. Indeed, practically all biopolymers are polyelectrolytes. In the application context, the introduction of dissociable groups is one of the most powerful ways to confer water solubility on a polymeric material. Scientifically, the polymer bound charges, which are compensated by a sea of oppositely charged counterions, produce a coupling between chain conformations and electrostatics that leads to an incredible richness of polyelectrolyte phenomena. However, this richness comes with a price: charged polymers are among the most difficult polymer systems to study theoretically or to simulate on the computer [1,2,3,4]. The explanation lies in the long range nature of Coulomb interactions -charged segments feel each other at much larger distances than segments in neutral polymer systems.

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confidence: 99%

Field‐theoretic simulations of polyelectrolyte complexation

Popov

Lee

Fredrickson

2007

J Polym Sci B Polym Phys

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“…Our SCF model follows the works of Shi and Noolandi 31 and Wang et al 32 We still utilize the earlier prescription for the polymeric behavior but now have to introduce an additional electric potential, w(r), which incorporates electrostatic effects. It is determined via the Poisson equation but it is important to note that we consider a dielectric constant, e(r), which is a function of position, since we assume a strong segregation between polymer and solvent.…”

Section: Self-consistent Field Methodsmentioning

confidence: 99%

“…where a p is the degree of dissociation of monomers when placed in the solvent, v p is the valency of charged monomers, and l B is the Bjerrum length, 31 and typically l B /b is roughly order unity. We shall assume the chain is left positively charged upon dissociation.…”

Section: Self-consistent Field Methodsmentioning

confidence: 99%

Shape instabilities in adsorbed polymer condensates

Pereira

Pattanayek

2007

J Polym Sci B Polym Phys

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A polymer chain in a poor solvent collapses to a spherical globule. If this globule is subsequently deformed, either by stretching it or if it has some non-zero net electric charge, it will become unstable to sinusoidal perturbations leading to novel final states. When such globules are imaged by direct methods such as atomic force microscopy the substrate on which they adsorb can affect the final morphological state. We therefore investigate strongly adsorbed polymers in poor solvents. We demonstrate that the real-space, Self-Consistent Field method is an ideal numerical tool in predicting equilibrium morphologies. New structures are predicted, which support previous explicit free energy calculations.

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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. The SCFT approach is very efficient and powerful, but the original SCFT approach is not readily applicable to systems beyond BCP self-assemblies due to its inability to describe the interactions associated with NPs.…”

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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Theory of inhomogeneous weakly charged polyelectrolytes

Cited by 96 publications

References 20 publications

Field‐theoretic simulations of polyelectrolyte complexation

Field‐theoretic simulations of polyelectrolyte complexation

Shape instabilities in adsorbed polymer condensates

Mesoscopic structure prediction of nanoparticle assembly and coassembly: Theoretical foundation

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