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231224s2014 xx |||||o 00| ||eng c |
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|a 10.1021/la403938w
|2 doi
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|a eng
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|a Boily, Jean-François
|e verfasserin
|4 aut
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|a The variable capacitance model
|b a strategy for treating contrasting charge-neutralizing capabilities of counterions at the mineral/water interface
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|c 2014
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 20.10.2014
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|a Date Revised 05.03.2014
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Thermodynamic models predicting ion adsorption at mineral/water interfaces can have limitations from the simplifying assumptions that compact plane thicknesses and capacitance values are constant, and that charge densities of electrolyte counterions of different charge-to-size ratios lie at the same planes of adsorption, or split between different planes. To address these limitations a thermodynamic adsorption modeling framework was developed to account for coexisting compact planes for each type of counterion complexes formed on a single mineral surface. This framework was developed to predict charge development at lepidocrocite (γ-FeOOH) particle surfaces suspended in aqueous solutions of NaCl and NaClO4. The model incorporates properties of Cl(-), ClO4(-), and Na(+) complexes formed at the (001) and (010) faces of this mineral obtained by molecular dynamics (MD) simulations. This concept was incorporated in a thermodynamic adsorption model that predicts an overall variable compact plane capacitance in terms of a linear combination of the capacitances of ion-specific EDL structures scaled for their relative surface loadings. These capacitance values are in turn constrained by compact plane thicknesses of every Cl(-), ClO4(-), and Na(+) complex, based on their MD-derived structures and atomic densities. The model predicts experimental potential-determining (H+, OH-) data for submicrometer-sized synthetic lepidocrocite particles exhibiting both (001) and (010) faces. It also isolates electrostatic contributions from these faces. A computer code solving for this Variable Capacitance Model--VCM--is provided in the Supporting Information section of this article, and can be readily modified to predict molecular-level details of any other mineral/water interface systems using this methodology
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|a Journal Article
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|i Enthalten in
|t Langmuir : the ACS journal of surfaces and colloids
|d 1985
|g 30(2014), 8 vom: 04. März, Seite 2009-18
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|g year:2014
|g number:8
|g day:04
|g month:03
|g pages:2009-18
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|u http://dx.doi.org/10.1021/la403938w
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