2015
DOI: 10.1016/j.memsci.2015.06.028
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Correlation between macroscopic sugar transfer and nanoscale interactions in cation exchange membranes

Abstract: a b s t r a c tPrevious experimental work has shown that the transfer of organic solutes through ion-exchange membranes depends on the membrane counter-ion and that this dependence is probably linked to the interactions taking place at the nanoscale inside the membrane matrix. In this paper, a computational approach is carried out, combining quantum mechanics and molecular mechanics to determine the interactions occurring at the nanoscale, taking a cation exchange membrane as example. Building blocks are first… Show more

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Cited by 22 publications
(18 citation statements)
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“…changes in the membrane structural properties like its free-water content or free volume [27,43,44]. Then, a recent computational investigation considering CMX-cation-glucose-water as case study further demonstrated that this membrane modification takes place at the molecular level [30]. It was observed that the polymer chain-chain interactions inside the membrane are very sensitive to the membrane counter-ion.…”
Section: Transfer Of Neutral Organic Solute Without Currentmentioning
confidence: 99%
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“…changes in the membrane structural properties like its free-water content or free volume [27,43,44]. Then, a recent computational investigation considering CMX-cation-glucose-water as case study further demonstrated that this membrane modification takes place at the molecular level [30]. It was observed that the polymer chain-chain interactions inside the membrane are very sensitive to the membrane counter-ion.…”
Section: Transfer Of Neutral Organic Solute Without Currentmentioning
confidence: 99%
“…On one hand, concerning the membrane, more hydrated counterion results in stronger polymer chain-chain interaction that governs the diffusion. Stronger chain-chain interaction further results in a decreasing fragment-fragment distance in the membrane materials, and thus a lower diffusion of the organic solute [30]. On the other hand, concerning the solute, a more hydrated ion results in a decreasing of the solute hydration, which governs the convection.…”
Section: Diffusion and Convection Contributions: Influence Of The Saltmentioning
confidence: 99%
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“…They also highlight the chemical nature of the groups forming the surface of free volume elements, identifying fluorine atoms as the dominant species.Molecular dynamics simulations are also applied by Karataraki et al [8] in their investigations on the interaction of water with conically shaped carbon nanoparticles. To increase the insight into the membrane-assisted separation processes in the liquid phase, their studies focus on the properties of the hydration shell of nanoparticles and on the behavior of water molecules in a nano-confined environment, a crucial aspect for the separation performances of membranes [9,10]. Thus, this work will help in the understanding of the extraordinary efficiency of biological porins [11,12].Macroscopic computational approaches are used by Valdés et al [13], who study fluid dynamics to investigate the behavior of supercritical CO 2 in hollow fiber membrane modules used as contactors.…”
mentioning
confidence: 99%
“…Molecular dynamics simulations are also applied by Karataraki et al [8] in their investigations on the interaction of water with conically shaped carbon nanoparticles. To increase the insight into the membrane-assisted separation processes in the liquid phase, their studies focus on the properties of the hydration shell of nanoparticles and on the behavior of water molecules in a nano-confined environment, a crucial aspect for the separation performances of membranes [9,10]. Thus, this work will help in the understanding of the extraordinary efficiency of biological porins [11,12].…”
mentioning
confidence: 99%