On the contact values of the density profiles in an electric double layer using density functional theory
A recently proposed local second contact value theorem [Henderson D., Boda D., J. Electroanal. Chem., 2005, 582, 16] for the charge profile of an electric double layer is used in conjunction with the existing Monte Carlo data from the literature to assess the contact behavior of the electrode-ion di...
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| Дата: | 2012 |
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| Автори: | , , |
| Формат: | Стаття |
| Мова: | English |
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Інститут фізики конденсованих систем НАН України
2012
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/120286 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | On the contact values of the density profiles in an electric double layer using density functional theory / L.B. Bhuiyan, D. Henderson, S. Sokołowski // Condensed Matter Physics. — 2012. — Т. 15, № 2. — С. 23801:1-10. — Бібліогр.: 40 назв. — англ. |
Репозитарії
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irk-123456789-1202862017-06-12T03:03:05Z On the contact values of the density profiles in an electric double layer using density functional theory Bhuiyan, L.B. Henderson, D. Sokołowski, S. A recently proposed local second contact value theorem [Henderson D., Boda D., J. Electroanal. Chem., 2005, 582, 16] for the charge profile of an electric double layer is used in conjunction with the existing Monte Carlo data from the literature to assess the contact behavior of the electrode-ion distributions predicted by the density functional theory. The results for the contact values of the co- and counterion distributions and their product are obtained for the symmetric valency, restricted primitive model planar double layer for a range of electrolyte concentrations and temperatures. Overall, the theoretical results satisfy the second contact value theorem reasonably well, the agreement with the simulations being semi-quantitative or better. The product of the co- and counterion contact values as a function of the electrode surface charge density is qualitative with the simulations with increasing deviations at higher concentrations. Нещодавно запропоновану теорему про локальне друге контактне значення [Henderson D., Boda D., J. Electroanal. Chem., 2005, 582, 16] для профiлю заряду електричного подвiйного шару поєднано з iснуючими в лiтературi даними Монте Карло з метою оцiнки контактної поведiнки електрод-iонних розподiлiв, передбачених теорiєю функцiоналу густини. Результати для контактних значень розподiлiв ко- i протиiонiв та їхнього добутку отримано для випадку симетричної валентностi в рамках обмеженої примiтивної моделi плоского подвiйного шару для низки концентрацiй i температур електролiту. В цiлому, теоретичнi результати досить добре задовольняють теорему про друге контактне значення, узгодження iз симуляцiями – напiвкiлькiсне або краще. Добуток ко- i протиiонних контактних значень як функцiя густини заряду поверхнi електрода якiсно узгоджується з симуляцiями, але вiдхилення мiж обома зростає при вищих концентрацiях. 2012 Article On the contact values of the density profiles in an electric double layer using density functional theory / L.B. Bhuiyan, D. Henderson, S. Sokołowski // Condensed Matter Physics. — 2012. — Т. 15, № 2. — С. 23801:1-10. — Бібліогр.: 40 назв. — англ. 1607-324X PACS: 82.45.Fk, 61.20.Qg, 82.45.Gj DOI:10.5488/CMP.15.23801 arXiv:1207.3274 http://dspace.nbuv.gov.ua/handle/123456789/120286 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 |
A recently proposed local second contact value theorem [Henderson D., Boda D., J. Electroanal. Chem., 2005, 582, 16] for the charge profile of an electric double layer is used in conjunction with the existing Monte Carlo data from the literature to assess the contact behavior of the electrode-ion distributions predicted by the density functional theory. The results for the contact values of the co- and counterion distributions and their product are obtained for the symmetric valency, restricted primitive model planar double layer for a range of electrolyte concentrations and temperatures. Overall, the theoretical results satisfy the second contact value theorem reasonably well, the agreement with the simulations being semi-quantitative or better. The product of the co- and counterion contact values as a function of the electrode surface charge density is qualitative with the simulations with increasing deviations at higher concentrations. |
| format |
Article |
| author |
Bhuiyan, L.B. Henderson, D. Sokołowski, S. |
| spellingShingle |
Bhuiyan, L.B. Henderson, D. Sokołowski, S. On the contact values of the density profiles in an electric double layer using density functional theory Condensed Matter Physics |
| author_facet |
Bhuiyan, L.B. Henderson, D. Sokołowski, S. |
| author_sort |
Bhuiyan, L.B. |
| title |
On the contact values of the density profiles in an electric double layer using density functional theory |
| title_short |
On the contact values of the density profiles in an electric double layer using density functional theory |
| title_full |
On the contact values of the density profiles in an electric double layer using density functional theory |
| title_fullStr |
On the contact values of the density profiles in an electric double layer using density functional theory |
| title_full_unstemmed |
On the contact values of the density profiles in an electric double layer using density functional theory |
| title_sort |
on the contact values of the density profiles in an electric double layer using density functional theory |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2012 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/120286 |
| citation_txt |
On the contact values of the density profiles in an electric double layer using density functional theory / L.B. Bhuiyan, D. Henderson, S. Sokołowski // Condensed Matter Physics. — 2012. — Т. 15, № 2. — С. 23801:1-10. — Бібліогр.: 40 назв. — англ. |
| series |
Condensed Matter Physics |
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2023-10-18T20:36:26Z |
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2023-10-18T20:36:26Z |
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