Interaction of the model alkyltrimethylammonium ions with alkali halide salts: an explicit water molecular dynamics study
We present an explicit water molecular dynamics simulation of dilute solutions of model alkyltrimethylammonium surfactant ions (number of methylene groups in the tail is 3, 5, 8, 10, and 12) in mixture with NaF, NaCl, NaBr, and NaI salts, respectively. The SPC/E model is used to describe water molec...
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| Дата: | 2013 |
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| Автори: | , , |
| Формат: | Стаття |
| Мова: | English |
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Інститут фізики конденсованих систем НАН України
2013
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/120854 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Interaction of the model alkyltrimethylammonium ions with alkali halide salts: an explicit water molecular dynamics study / M. Druchok, Č. Podlipnik, V. Vlachy// Condensed Matter Physics. — 2013. — Т. 16, № 4. — С. 43603:1-10. — Бібліогр.: 32 назв. — англ. |
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irk-123456789-1208542017-06-14T03:04:26Z Interaction of the model alkyltrimethylammonium ions with alkali halide salts: an explicit water molecular dynamics study Druchok, M. Podlipnik, Č. Vlachy, V. We present an explicit water molecular dynamics simulation of dilute solutions of model alkyltrimethylammonium surfactant ions (number of methylene groups in the tail is 3, 5, 8, 10, and 12) in mixture with NaF, NaCl, NaBr, and NaI salts, respectively. The SPC/E model is used to describe water molecules. Results of the simulation at 298 K are presented in form of the radial distribution functions between nitrogen and carbon atoms of CH₂ groups on the alkyltrimethylammonium ion, and the counterion species in the solution. The running coordination numbers between carbon atoms of surfactants and counterions are also calculated. We show that I- counterion exhibits the highest, and F- the lowest affinity to "bind" to the model surfactants. The results are discussed in view of the available experimental and simulation data for this and similar solutions. У роботi з допомогою методу молекулярної динамiки проведено моделювання низькоконцентрованого розчину iонiв алкiлтриметиламонiю (з кiлькiстю метиленових груп у ланцюгу 3, 5, 8, 10, 12) у сумiшi iз солями NaF, NaCl, NaBr або NaI при температурi 298 K. Для опису води використано модель SPC/E. Ре-зультати представлено у формi низки радiальних функцiй розподiлу мiж атомами азоту чи вуглецю (iз груп CH₂) алкiлтриметиламонiю та контрiонами розчину. Для детальнiшого висвiтлення результатiв також наведено бiжучi координацiйнi числа мiж атомами вуглецю та контрiонами. Виявлено, що контрiони I¡ демонструють найвищу, а F¡ найнижчу здатнiсть асоцiювати iз iонами алкiлтриметиламонiю. Огляд результатiв проведено у свiтлi наявних експериментальних та теоретичних даних для цих чи подiбних систем. 2013 Article Interaction of the model alkyltrimethylammonium ions with alkali halide salts: an explicit water molecular dynamics study / M. Druchok, Č. Podlipnik, V. Vlachy// Condensed Matter Physics. — 2013. — Т. 16, № 4. — С. 43603:1-10. — Бібліогр.: 32 назв. — англ. 1607-324X PACS: 61.20.Ja, 61.20.Qg, 82.20.Wt, 82.30.Rs, 82.35.Rs DOI:10.5488/CMP.16.43603 arXiv:1312.4495 http://dspace.nbuv.gov.ua/handle/123456789/120854 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 |
We present an explicit water molecular dynamics simulation of dilute solutions of model alkyltrimethylammonium surfactant ions (number of methylene groups in the tail is 3, 5, 8, 10, and 12) in mixture with NaF, NaCl, NaBr, and NaI salts, respectively. The SPC/E model is used to describe water molecules. Results of the simulation at 298 K are presented in form of the radial distribution functions between nitrogen and carbon atoms of CH₂ groups on the alkyltrimethylammonium ion, and the counterion species in the solution. The running coordination numbers between carbon atoms of surfactants and counterions are also calculated. We show that I- counterion exhibits the highest, and F- the lowest affinity to "bind" to the model surfactants. The results are discussed in view of the available experimental and simulation data for this and similar solutions. |
| format |
Article |
| author |
Druchok, M. Podlipnik, Č. Vlachy, V. |
| spellingShingle |
Druchok, M. Podlipnik, Č. Vlachy, V. Interaction of the model alkyltrimethylammonium ions with alkali halide salts: an explicit water molecular dynamics study Condensed Matter Physics |
| author_facet |
Druchok, M. Podlipnik, Č. Vlachy, V. |
| author_sort |
Druchok, M. |
| title |
Interaction of the model alkyltrimethylammonium ions with alkali halide salts: an explicit water molecular dynamics study |
| title_short |
Interaction of the model alkyltrimethylammonium ions with alkali halide salts: an explicit water molecular dynamics study |
| title_full |
Interaction of the model alkyltrimethylammonium ions with alkali halide salts: an explicit water molecular dynamics study |
| title_fullStr |
Interaction of the model alkyltrimethylammonium ions with alkali halide salts: an explicit water molecular dynamics study |
| title_full_unstemmed |
Interaction of the model alkyltrimethylammonium ions with alkali halide salts: an explicit water molecular dynamics study |
| title_sort |
interaction of the model alkyltrimethylammonium ions with alkali halide salts: an explicit water molecular dynamics study |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2013 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/120854 |
| citation_txt |
Interaction of the model alkyltrimethylammonium ions with alkali halide salts: an explicit water molecular dynamics study / M. Druchok, Č. Podlipnik, V. Vlachy// Condensed Matter Physics. — 2013. — Т. 16, № 4. — С. 43603:1-10. — Бібліогр.: 32 назв. — англ. |
| series |
Condensed Matter Physics |
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2023-10-18T20:38:18Z |
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2023-10-18T20:38:18Z |
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