12 research outputs found

    Modeling of Polyelectrolyte Gels in Equilibrium with Salt Solutions

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    We use hybrid molecular dynamics/Monte Carlo simulations and coarse-grained polymer models to study the swelling of polyelectrolyte gels in salt solutions. Besides existing industrial applications, such gels have been recently proposed as a promising agent for water desalination. We employ the semi-grand canonical ensemble to investigate partitioning of the salt between the bulk solution and the gel and the salt-induced deswelling of the gels under free swelling equilibrium and under compression. We compare our findings to the analytic model of Katchalsky and Michaeli which explicitly accounts for electrostatic effects. The partitioning of small ions predicted by the model well captures the deviations from the simple Donnan approximation observed in the simulation data. In contrast, the original model highly overestimates the gel swelling, predicting even chain stretching beyond contour length. With a modified model, where we replace the Gaussian elasticity with the Langevin function for finite extensibility, we obtain nearly quantitative agreement between theory and simulations both for the swelling ratio and for the partitioning of salt, across the whole range of studied gel parameters and salt concentrations. The modified model thus provides a very good description of swelling of polyelectrolyte gels in salt solutions and can be used for theoretical predictions of water desalination using hydrogels. These predictions are much less computationally demanding than the simulations which we used to validate the model

    Map of the Azraq Basin showing the location of Kharaneh IV in relation to other Epipalaeolithic sites in the Azraq Basin.

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    <p>Map of the Azraq Basin showing the location of Kharaneh IV in relation to other Epipalaeolithic sites in the Azraq Basin.</p

    The structures at Kharaneh IV.

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    <p>Two Early Epipalaeolithic structures at Kharaneh IV, showing close-ups of features associated with the structures, including (A) a cache of burned gazelle and aurochsen horn cores at the edge of Structure 2, (B) a large stone associated with three caches of red ochre and pierced marine shells, and (C) articulated <i>Bos primigenius</i> lumbar vertebrae and ground stone fragments in the hut foundations.</p

    Close-up photographs of A–B) four articulated fox paws surrounding a worked flint bladelet core (B), probably representing the remains and contents of a fox pelt pouch and C) burnt gazelle horn cores still attached to skull at base, standing upright, adjacent to Structure 2.

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    <p>Close-up photographs of A–B) four articulated fox paws surrounding a worked flint bladelet core (B), probably representing the remains and contents of a fox pelt pouch and C) burnt gazelle horn cores still attached to skull at base, standing upright, adjacent to Structure 2.</p

    Close-up photograph of A) one of the two chipped stone caches located between Structures 1 and 2.

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    <p>Note the addition of a bone point to this lithic cache. B) <i>In situ</i> burned and fractured flint associated with Structure 1.</p

    The Early and Middle Epipalaeolithic site of Kharaneh IV.

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    <p>A) A view of the site looking northwards towards Qasr Kharaneh in the background showing the prehistoric mound as it rises above the wadi terrace. B) An aerial view of the site just after excavations in 2008 (photo courtesy of I. Ruben).</p
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