Influence of anisotropic ion shape, asymmetric valency, and electrolyte concentration on structural and thermodynamic properties of an electric double layer
Grand canonical Monte Carlo simulation results are reported for an electric double layer modelled by a planar charged hard wall, anisotropic shape cations, and spherical anions at different electrolyte concentrations and asymmetric valencies. The cations consist of two tangentially tethered hard sph...
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| Дата: | 2016 |
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| Автори: | , , , , |
| Формат: | Стаття |
| Мова: | English |
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Інститут фізики конденсованих систем НАН України
2016
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/155788 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Influence of anisotropic ion shape, asymmetric valency, and electrolyte concentration on structural and thermodynamic properties of an electric double layer / M. Kaja, S. Lamperski, W. Silvestre-Alcantara, L.B. Bhuiyan, D. Henderson // Condensed Matter Physics. — 2016. — Т. 19, № 1. — С. 13804: 1–10 . — Бібліогр.: 39 назв. — англ. |
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irk-123456789-1557882019-06-18T01:28:09Z Influence of anisotropic ion shape, asymmetric valency, and electrolyte concentration on structural and thermodynamic properties of an electric double layer Kaja, M. Lamperski, S. Silvestre-Alcantara, W. Bhuiyan, L.B. Henderson, D. Grand canonical Monte Carlo simulation results are reported for an electric double layer modelled by a planar charged hard wall, anisotropic shape cations, and spherical anions at different electrolyte concentrations and asymmetric valencies. The cations consist of two tangentially tethered hard spheres of the same diameter, d. One sphere is charged while the other is neutral. Spherical anions are charged hard spheres of diameter d. The ion valency asymmetry 1:2 and 2:1 is considered, with the ions being immersed in a solvent mimicked by a continuum dielectric medium at standard temperature. The simulations are carried out for the following electrolyte concentrations: 0.1, 1.0 and 2.0 M. Profiles of the electrode-ion, electrode-neutral sphere singlet distributions, the average orientation of dimers, and the mean electrostatic potential are calculated for a given electrode surface charge, σ, while the contact electrode potential and the differential capacitance are presented for varying electrode charge. With an increasing electrolyte concentration, the shape of differential capacitance curve changes from that with a minimum surrounded by maxima into that of a distorted single maximum. For a 2:1 electrolyte, the maximum is located at a small negative σ value while for 1:2, at a small positive value. Представлено результати моделювання Монте Карло симуляцiй у великому канонiчному ансамблi для електричного подвiйного шару поблизу плоскої зарядженої твердої поверхнi, який складається з катiонiв анiзотропної форми та сферичних анiонiв при рiзних концентрацiях електролiту та для випадку асиметричної валентностi. Катiони складаються з двох тангенцiйно зв’язаних твердих сфер однакового дiаметру d. Одна сфера є зарядженою, а друга — нейтральною. Сферичнi анiони — це зарядженi твердi сфери дiаметру d. Розглядається асиметрiя iонної валентностi 1:2 i 2:1, причому iони знаходяться у розчиннику як дiелектричне середовище при нормальнiй температурi. Симуляцiї здiйснювалися при концентрацiї електролiту: 0.1, 1.0 i 2.0 M. Профiлi розподiлiв електрод-iон, електрод-нейтральна сфера, середня концентрацiя димерiв i середнiй електростатичний потенцiал обчисленi при фiксованому поверхневому зарядi σ, в той час як контактний потенцiал електроду i диференцiйна ємнiсть представленi при зарядi електроду, який змiнюється. При збiльшеннi концентрацiї електролiта крива диференцiйної ємностi змiнюється вiд мiнiмуму, оточеного максимумами, до форми iз спотвореним єдиним максимумом. Для електролiту 2:1, максимум розташований при невеликому вiд’ємному зарядi, в той час як для електролiта 1:2 — при невеликому позитивному значеннi заряду. 2016 Article Influence of anisotropic ion shape, asymmetric valency, and electrolyte concentration on structural and thermodynamic properties of an electric double layer / M. Kaja, S. Lamperski, W. Silvestre-Alcantara, L.B. Bhuiyan, D. Henderson // Condensed Matter Physics. — 2016. — Т. 19, № 1. — С. 13804: 1–10 . — Бібліогр.: 39 назв. — англ. 1607-324X DOI:10.5488/CMP.19.13804 arXiv:1603.02445 PACS: 82.45.Fk, 61.20.Qg, 73.30.+y, 82.45.Mp, 61.20.Ja http://dspace.nbuv.gov.ua/handle/123456789/155788 en Condensed Matter Physics Інститут фізики конденсованих систем НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| language |
English |
| description |
Grand canonical Monte Carlo simulation results are reported for an electric double layer modelled by a planar charged hard wall, anisotropic shape cations, and spherical anions at different electrolyte concentrations and asymmetric valencies. The cations consist of two tangentially tethered hard spheres of the same diameter, d. One sphere is charged while the other is neutral. Spherical anions are charged hard spheres of diameter d. The ion valency asymmetry 1:2 and 2:1 is considered, with the ions being immersed in a solvent mimicked by a continuum dielectric medium at standard temperature. The simulations are carried out for the following electrolyte concentrations: 0.1, 1.0 and 2.0 M. Profiles of the electrode-ion, electrode-neutral sphere singlet distributions, the average orientation of dimers, and the mean electrostatic potential are calculated for a given electrode surface charge, σ, while the contact electrode potential and the differential capacitance are presented for varying electrode charge. With an increasing electrolyte concentration, the shape of differential capacitance curve changes from that with a minimum surrounded by maxima into that of a distorted single maximum. For a 2:1 electrolyte, the maximum is located at a small negative σ value while for 1:2, at a small positive value. |
| format |
Article |
| author |
Kaja, M. Lamperski, S. Silvestre-Alcantara, W. Bhuiyan, L.B. Henderson, D. |
| spellingShingle |
Kaja, M. Lamperski, S. Silvestre-Alcantara, W. Bhuiyan, L.B. Henderson, D. Influence of anisotropic ion shape, asymmetric valency, and electrolyte concentration on structural and thermodynamic properties of an electric double layer Condensed Matter Physics |
| author_facet |
Kaja, M. Lamperski, S. Silvestre-Alcantara, W. Bhuiyan, L.B. Henderson, D. |
| author_sort |
Kaja, M. |
| title |
Influence of anisotropic ion shape, asymmetric valency, and electrolyte concentration on structural and thermodynamic properties of an electric double layer |
| title_short |
Influence of anisotropic ion shape, asymmetric valency, and electrolyte concentration on structural and thermodynamic properties of an electric double layer |
| title_full |
Influence of anisotropic ion shape, asymmetric valency, and electrolyte concentration on structural and thermodynamic properties of an electric double layer |
| title_fullStr |
Influence of anisotropic ion shape, asymmetric valency, and electrolyte concentration on structural and thermodynamic properties of an electric double layer |
| title_full_unstemmed |
Influence of anisotropic ion shape, asymmetric valency, and electrolyte concentration on structural and thermodynamic properties of an electric double layer |
| title_sort |
influence of anisotropic ion shape, asymmetric valency, and electrolyte concentration on structural and thermodynamic properties of an electric double layer |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2016 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/155788 |
| citation_txt |
Influence of anisotropic ion shape, asymmetric valency, and electrolyte concentration on structural and thermodynamic properties of an electric double layer / M. Kaja, S. Lamperski, W. Silvestre-Alcantara, L.B. Bhuiyan, D. Henderson // Condensed Matter Physics. — 2016. — Т. 19, № 1. — С. 13804: 1–10
. — Бібліогр.: 39 назв. — англ. |
| series |
Condensed Matter Physics |
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