Reference interaction site model polaron theory of the hydrated electron

Laría, Daniel; Wu, David T.; Chandler, David

doi:10.1063/1.461767

Cited by 106 publications

(79 citation statements)

References 27 publications

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“…89 The use of the highlysimplified hard rod version ofω may be likewise reevaluated, where instead of an approximate description of a semiflexible chain more accurate correlations are taken from simulation.…”

Section: 8586mentioning

confidence: 99%

“…This is known to be an important feature of widely-used PRISM closures, in particular the Laria-Wu-Chandler (LWC) closure that is known to be effective for polyelectrolyte systems. 75,76,78,88,89 We use the DHEMSA closure instead of the LWC, primarily due to the ease with which DHEMSA converges over a wide array of polyelectrolyte and salt concentrations. 79 Since we are interested in qualitative results, and DHEMSA is known to be in excellent agreement with simulations outside of PRISM, 79 we do not expect drastically unrealistic results.…”

Section: 8586mentioning

confidence: 99%

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PRISM-Based Theory of Complex Coacervation: Excluded Volume versus Chain Correlation

2015

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Aqueous solutions of oppositely-charged polyelectrolytes can undergo liquid-liquid phase separation into materials known as complex coacervates. These coacervates have been a subject of intense experimental and theoretical interest. Efforts to provide a physical description of complex coacervates have led to a number of theories that qualitatively (and sometimes quantitatively) agree with experimental data. However, this agreement often occurs in a degeneracy of models with profoundly different starting assumptions and different levels of sophistication. Theoretical difficulties in these systems are similar to those in most polyelectrolyte systems where charged species are highly correlated. These highly-correlated systems can be described using Liquid State (LS) integral equation theories, which surpass mean field theories by providing information * To whom correspondence should be addressed † University of Massachusetts Amherst ‡ University of Illinois Urbana-Champaign 1 on local charge ordering. We extend these ideas to complex coacervate systems using PRISM-type theories, and are able to capture effects not observable in traditional coacervate models, particularly connectivity and excluded volume effects. We can thus bridge two traditional but incommensurate theories meant to describe complex coacervates: the Voorn-Overbeek theory and counterion release. Importantly, we hypothesize that a cancellation of connectivity and excluded volume effects provides an explanation for the ability of Voorn-Overbeek theory to fit experimental data despite its well-known approximations.

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Section: 8586mentioning

confidence: 99%

Section: 8586mentioning

confidence: 99%

PRISM-Based Theory of Complex Coacervation: Excluded Volume versus Chain Correlation

2015

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“…we see that equation (9) is identical to the HNC formalism of Laria, Wu, and Chandler (LWC) [49] for molecular systems, except for an extra convolution of ω in the second term on the RHS. If we put the distance dependence in equation (8) we get the relation between the monomer density and the external potential…”

Section: Introductionmentioning

confidence: 68%

“…II we phenomenologically derive an integral equation for the equilibrium site-averaged density of polymer in an external potential based on the RISM formalism. From this equation we obtain a closure relation to the PRISM equation similar to the one obtained by Laria, Wu, and Chandler (LWC) for the pair correlation functions [49], which is the molecular equivalent of the HNC equation. In the limit of small polymer length we recover the HNC equation for the point-particle density.…”

Section: Introductionmentioning

confidence: 93%

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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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Polarons

Devreese

2003

Digital Encyclopedia of Applied Physics

132

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Reference interaction site model polaron theory of the hydrated electron

Cited by 106 publications

References 27 publications

PRISM-Based Theory of Complex Coacervation: Excluded Volume versus Chain Correlation

PRISM-Based Theory of Complex Coacervation: Excluded Volume versus Chain Correlation

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

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