Density functional theory of nonuniform polyatomic systems. I. General formulation

Chandler, David; McCoy, John D.; Singer, Sherwin J.

doi:10.1063/1.451510

Cited by 413 publications

(319 citation statements)

References 32 publications

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“…2 Perhaps the most promising way to accurately describe both the thermodynamics of polymer crystallization and the structure of the crystal phase is given by the powerful tool known as density-functional theory ͑DFT͒, pioneered by Ramakrishnan and Yussouff 7 for monatomic liquids. McCoy et al 4 applied the polyatomic density-functional theory developed by Chandler, McCoy, and Singer 8,9 to chemically realistic polymeric systems. For the description of the melt phase they used a polymer reference interaction site model or PRISM, [10][11][12] whilst the crystal phase was described in a local-density type of approximation.…”

Section: Introductionmentioning

confidence: 99%

Density-functional theory of the crystallization of hard polymeric chains

Sushko

Schoot

Michels

2001

The Journal of Chemical Physics

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We study how connectivity influences the crystallization of fully flexible model polymers by applying a recently advanced amalgamation of the Green-function description of polymers, and the density-functional theory of simple liquids. Our calculations show that the model polymers only crystallize if the effective Kuhn length of the chains is sufficiently large compared with the range of the hard-core interaction between the segments. Also shown is the importance of bond-length fluctuations for the stability of the crystal phase.

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Section: Introductionmentioning

confidence: 99%

Density-functional theory of the crystallization of hard polymeric chains

Sushko

Schoot

Michels

2001

The Journal of Chemical Physics

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“…We phenomenologically developed our theory for polymer systems in an external potential based on the RISM formalism of Chandler et al [44,45] and obtained an integral equation for the equilibrium density. Unlike most polymer field theoretic approaches where most of the computations are done in mean field, this theory goes beyond mean field and incorporates correlations though the LWC and PRISM formalisms.…”

Section: Conclusion and Discussionmentioning

confidence: 99%

“…The reference interaction site model (RISM) by Chandler et al provides a tool to calculate the density profile of the polymers in the presence of an external potential and include both kinds of correlations [44,45]. In this formalism the equilibrium density at each site of a polymer is a functional of the external potential and correlations at that site.…”

Section: Introductionmentioning

confidence: 99%

Shell formation in short like-charged polyelectrolytes in a harmonic trap

Dutta

Jho

2016

Phys. Rev. E

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Inspired by recent experiments and simulations on pattern formation in biomolecules by optical tweezers, a theoretical description based on the reference interaction site model (RISM) is developed to calculate the equilibrium density profiles of small polyelectrolytes in an external potential. The formalism is applied to the specific case of a finite number of Gaussian and rodlike polyelectrolytes trapped in a harmonic potential. The density profiles of the polyelectrolytes are studied over a range of lengths and numbers of polyelectrolytes in the trap, and the strength of the trap potential. For smaller polymers we recover the results for point charges. In the mean field limit the longer polymers, unlike point charges, form a shell at the boundary layer. When the interpolymer correlations are included, the density profiles of the polymers show sharp shells even at weaker trap strengths. The implications of these results are discussed. * Electronic address: ysjho@apctp.org 1 arXiv:1511.03792v2 [cond-mat.soft]

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“…We remark at this stage that the problem of mapping from distinguishable to indistinguishable particles also occurs in density functional descriptions of polymeric bead models [49,50]. Typically, in tangential bead models for hard spheres [51,52], one neglects the linking constraints of the chain and maps the excess free energy of the system onto an unconstrained hard-sphere fluid.…”

Section: Introductionmentioning

confidence: 99%

A density functional approach to ferrogels

Cremer¹,

Heinen²,

Menzel³

et al. 2017

J. Phys.: Condens. Matter

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Ferrogels consist of magnetic colloidal particles embedded in an elastic polymer matrix. As a consequence, their structural and rheological properties are governed by a competition between magnetic particle-particle interactions and mechanical matrix elasticity. Typically, the particles are permanently fixed within the matrix, which makes them distinguishable by their positions. Over time, particle neighbors do not change due to the fixation by the matrix. Here we present a classical density functional approach for such ferrogels. We map the elastic matrix-induced interactions between neighboring colloidal particles distinguishable by their positions onto effective pairwise interactions between indistinguishable particles similar to a "pairwise pseudopotential". Using Monte-Carlo computer simulations, we demonstrate for one-dimensional dipole-spring models of ferrogels that this mapping is justified. We then use the pseudopotential as an input into classical density functional theory of inhomogeneous fluids and predict the bulk elastic modulus of the ferrogel under various conditions. In addition, we propose the use of an "external pseudopotential" when one switches from the viewpoint of a one-dimensional dipole-spring object to a one-dimensional chain embedded in an infinitely extended bulk matrix. Our mapping approach paves the way to describe various inhomogeneous situations of ferrogels using classical density functional concepts of inhomogeneous fluids.

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Density functional theory of nonuniform polyatomic systems. I. General formulation

Cited by 413 publications

References 32 publications

Density-functional theory of the crystallization of hard polymeric chains

Density-functional theory of the crystallization of hard polymeric chains

Shell formation in short like-charged polyelectrolytes in a harmonic trap

A density functional approach to ferrogels

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