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Electric Double Layers with Surface Charge Regulation Using Density Functional Theory
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Zeitschriftentitel: | Entropy |
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Personen und Körperschaften: | , , |
In: | Entropy, 22, 2020, 2, S. 132 |
Format: | E-Article |
Sprache: | Englisch |
veröffentlicht: |
MDPI AG
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Schlagwörter: |
author_facet |
Gillespie, Dirk Petsev, Dimiter N. van Swol, Frank Gillespie, Dirk Petsev, Dimiter N. van Swol, Frank |
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author |
Gillespie, Dirk Petsev, Dimiter N. van Swol, Frank |
spellingShingle |
Gillespie, Dirk Petsev, Dimiter N. van Swol, Frank Entropy Electric Double Layers with Surface Charge Regulation Using Density Functional Theory General Physics and Astronomy |
author_sort |
gillespie, dirk |
spelling |
Gillespie, Dirk Petsev, Dimiter N. van Swol, Frank 1099-4300 MDPI AG General Physics and Astronomy http://dx.doi.org/10.3390/e22020132 <jats:p>Surprisingly, the local structure of electrolyte solutions in electric double layers is primarily determined by the solvent. This is initially unexpected as the solvent is usually a neutral species and not a subject to dominant Coulombic interactions. Part of the solvent dominance in determining the local structure is simply due to the much larger number of solvent molecules in a typical electrolyte solution.The dominant local packing of solvent then creates a space left for the charged species. Our classical density functional theory work demonstrates that the solvent structural effect strongly couples to the surface chemistry, which governs the charge and potential. In this article we address some outstanding questions relating double layer modeling. Firstly, we address the role of ion-ion correlations that go beyond mean field correlations. Secondly we consider the effects of a density dependent dielectric constant which is crucial in the description of a electrolyte-vapor interface.</jats:p> Electric Double Layers with Surface Charge Regulation Using Density Functional Theory Entropy |
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2020 |
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MDPI AG |
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Entropy |
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49 |
title |
Electric Double Layers with Surface Charge Regulation Using Density Functional Theory |
title_unstemmed |
Electric Double Layers with Surface Charge Regulation Using Density Functional Theory |
title_full |
Electric Double Layers with Surface Charge Regulation Using Density Functional Theory |
title_fullStr |
Electric Double Layers with Surface Charge Regulation Using Density Functional Theory |
title_full_unstemmed |
Electric Double Layers with Surface Charge Regulation Using Density Functional Theory |
title_short |
Electric Double Layers with Surface Charge Regulation Using Density Functional Theory |
title_sort |
electric double layers with surface charge regulation using density functional theory |
topic |
General Physics and Astronomy |
url |
http://dx.doi.org/10.3390/e22020132 |
publishDate |
2020 |
physical |
132 |
description |
<jats:p>Surprisingly, the local structure of electrolyte solutions in electric double layers is primarily determined by the solvent. This is initially unexpected as the solvent is usually a neutral species and not a subject to dominant Coulombic interactions. Part of the solvent dominance in determining the local structure is simply due to the much larger number of solvent molecules in a typical electrolyte solution.The dominant local packing of solvent then creates a space left for the charged species. Our classical density functional theory work demonstrates that the solvent structural effect strongly couples to the surface chemistry, which governs the charge and potential. In this article we address some outstanding questions relating double layer modeling. Firstly, we address the role of ion-ion correlations that go beyond mean field correlations. Secondly we consider the effects of a density dependent dielectric constant which is crucial in the description of a electrolyte-vapor interface.</jats:p> |
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author | Gillespie, Dirk, Petsev, Dimiter N., van Swol, Frank |
author_facet | Gillespie, Dirk, Petsev, Dimiter N., van Swol, Frank, Gillespie, Dirk, Petsev, Dimiter N., van Swol, Frank |
author_sort | gillespie, dirk |
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container_start_page | 0 |
container_title | Entropy |
container_volume | 22 |
description | <jats:p>Surprisingly, the local structure of electrolyte solutions in electric double layers is primarily determined by the solvent. This is initially unexpected as the solvent is usually a neutral species and not a subject to dominant Coulombic interactions. Part of the solvent dominance in determining the local structure is simply due to the much larger number of solvent molecules in a typical electrolyte solution.The dominant local packing of solvent then creates a space left for the charged species. Our classical density functional theory work demonstrates that the solvent structural effect strongly couples to the surface chemistry, which governs the charge and potential. In this article we address some outstanding questions relating double layer modeling. Firstly, we address the role of ion-ion correlations that go beyond mean field correlations. Secondly we consider the effects of a density dependent dielectric constant which is crucial in the description of a electrolyte-vapor interface.</jats:p> |
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imprint | MDPI AG, 2020 |
imprint_str_mv | MDPI AG, 2020 |
institution | DE-Gla1, DE-Zi4, DE-15, DE-Pl11, DE-Rs1, DE-105, DE-14, DE-Ch1, DE-L229, DE-D275, DE-Bn3, DE-Brt1, DE-D161, DE-Zwi2 |
issn | 1099-4300 |
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language | English |
last_indexed | 2024-03-01T13:33:05.738Z |
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physical | 132 |
publishDate | 2020 |
publishDateSort | 2020 |
publisher | MDPI AG |
record_format | ai |
recordtype | ai |
series | Entropy |
source_id | 49 |
spelling | Gillespie, Dirk Petsev, Dimiter N. van Swol, Frank 1099-4300 MDPI AG General Physics and Astronomy http://dx.doi.org/10.3390/e22020132 <jats:p>Surprisingly, the local structure of electrolyte solutions in electric double layers is primarily determined by the solvent. This is initially unexpected as the solvent is usually a neutral species and not a subject to dominant Coulombic interactions. Part of the solvent dominance in determining the local structure is simply due to the much larger number of solvent molecules in a typical electrolyte solution.The dominant local packing of solvent then creates a space left for the charged species. Our classical density functional theory work demonstrates that the solvent structural effect strongly couples to the surface chemistry, which governs the charge and potential. In this article we address some outstanding questions relating double layer modeling. Firstly, we address the role of ion-ion correlations that go beyond mean field correlations. Secondly we consider the effects of a density dependent dielectric constant which is crucial in the description of a electrolyte-vapor interface.</jats:p> Electric Double Layers with Surface Charge Regulation Using Density Functional Theory Entropy |
spellingShingle | Gillespie, Dirk, Petsev, Dimiter N., van Swol, Frank, Entropy, Electric Double Layers with Surface Charge Regulation Using Density Functional Theory, General Physics and Astronomy |
title | Electric Double Layers with Surface Charge Regulation Using Density Functional Theory |
title_full | Electric Double Layers with Surface Charge Regulation Using Density Functional Theory |
title_fullStr | Electric Double Layers with Surface Charge Regulation Using Density Functional Theory |
title_full_unstemmed | Electric Double Layers with Surface Charge Regulation Using Density Functional Theory |
title_short | Electric Double Layers with Surface Charge Regulation Using Density Functional Theory |
title_sort | electric double layers with surface charge regulation using density functional theory |
title_unstemmed | Electric Double Layers with Surface Charge Regulation Using Density Functional Theory |
topic | General Physics and Astronomy |
url | http://dx.doi.org/10.3390/e22020132 |