Communication: Density-functional theory for inhomogeneous hyperbranched polymeric fluids: Polydisperse effect of degree of branching

Xu, Xiaofei; Cao, Dapeng

doi:10.1063/1.3490794

Cited by 10 publications

(6 citation statements)

References 25 publications

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“…It should be remarked that the present work cannot fully resolve the comb-shaped copolymer structure of PCEs. Xu et al developed an advanced theory for inhomogeneous hyperbranched polymers that is able to describe the polydisperse degree of branching, [58] but the original development was for neutral polymers. Further work is needed to extend that work to polyelectrolytes with nonlinear architectures.…”

Section: Discussionmentioning

confidence: 99%

Phase Behavior of Partially Charged Polyelectrolyte Solutions with Salt: A Theoretical Study

Qiu

Wang

2021

Macro Theory & Simulations

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Weakly (or partially) charged polyelectrolytes represent an important subset of the polyelectrolyte family. For instance, polycarboxylate-based superplasticizers, or PCEs, are comb-shaped polyelectrolytes possessing anionic backbones grafted with neutral side chains. PCEs play an important role in modern concrete production. However, their behavior in salt solutions remain poorly understood. The present work builds upon a recently developed liquid-state theory for fully charged polyelectrolyte solutions and extends it to describe the phase behavior and salt partitioning of PCEs in a 2:1 salt solution. Previous studies have shown that there can be an additional short-range attraction, often referred to as the "calcium-binding" interaction between calcium ions and the negatively-charged carboxylate groups of PCEs. Such a calcium-binding interaction and how its strength affects the phase behavior are investigated. It is found that increasing the calcium-binding strength expands the phase-separated region and increases the critical extra salt concentration, and it also leads to a wider phase-separated region for salting-out and salting-in phenomena. The structural parameters of PCEs also affect the phase behavior. Increasing the side-chain length shrinks the phase-separated region, while increasing the acid-to-ether ratio expands the phase-separated region. Those results may find applications in molecular design of weakly charged polyelectrolytes like PCEs.

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Section: Discussionmentioning

confidence: 99%

Phase Behavior of Partially Charged Polyelectrolyte Solutions with Salt: A Theoretical Study

Qiu

Wang

2021

Macro Theory & Simulations

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“…Given an expression for F ex , the Euler-Lagrange equation can be evaluated numerically with a recursive procedure proposed by Cao and coworkers for systems with arbitrary molecular topology. 54,55 For the ionic systems considered in this work, the excess Helmholtz energy functional can be decomposed into four interrelated contributions:…”

Section: Classical Density Functional Theorymentioning

confidence: 99%

A classical density functional theory for interfacial layering of ionic liquids

et al. 2011

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“…31,32 The flexibility of the Yu and Wu functional made it possible to derive an analytical polymer-wall interfacial tension, 33 as well as to extend the theory to star polymers, 34,35 rod-polymer mixtures, 36 and hyperbranched polymers. 37 Another successful TPT-based DFT approach was proposed recently by Tripathi and Chapman. 38,39 There exists a link between polyatomic DFT and SCFT approaches.…”

Section: Introductionmentioning

confidence: 99%

Solvation effects for polymers at an interface: A hybrid self-consistent field–density functional theory approach

Bryk

MacDowell

2011

The Journal of Chemical Physics

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Using polyatomic density functional theory of Kierlik and Rosinberg, we show that Wertheim's thermodynamic perturbation theory (TPT) incorporates solvation effects in a systematic, although simplified form. We derive two approximate solvation potentials, which require the knowledge of the correlation function in the reference unbonded fluid only. The theoretical predictions are tested against many-chain Monte Carlo simulations for moderate chain lengths. The predictions of the end-to-end distance in the bulk are in a reasonable agreement with simulations for the TPT(M-1) approximation, while the simpler TPT2_e approximation leads to the solvation potential that is shorter ranged and considerably less accurate. The resulting conformations are used in the subsequent self-consistent field theory calculations of hard-sphere polymers at a hard wall. While the incorporation of the solvation effects has little impact on the density profiles, the predictions of the components of the end-to-end distance vector as a function of the distance to the wall are much improved.

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Communication: Density-functional theory for inhomogeneous hyperbranched polymeric fluids: Polydisperse effect of degree of branching

Cited by 10 publications

References 25 publications

Phase Behavior of Partially Charged Polyelectrolyte Solutions with Salt: A Theoretical Study

Phase Behavior of Partially Charged Polyelectrolyte Solutions with Salt: A Theoretical Study

A classical density functional theory for interfacial layering of ionic liquids

Solvation effects for polymers at an interface: A hybrid self-consistent field–density functional theory approach

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