Ion clusters and ion-water potentials in MD-simulations
A well known, if little documented, problem in many molecular simulations of aqueous ionic solutions at finite concentrations is that unrealistic cation-cation associations are frequently found. One might suspect a defect in the ion-ion interaction potentials, about which not much is known. However,...
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| Дата: | 2012 |
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| Автори: | , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Інститут фізики конденсованих систем НАН України
2012
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/120269 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Ion clusters and ion-water potentials in MD-simulations / Ph.A. Bopp, K. Ibuki // Condensed Matter Physics. — 2012. — Т. 15, № 2. — С. 23001:1-11. — Бібліогр.: 19 назв. — англ. |
Репозитарії
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irk-123456789-1202692017-06-12T03:04:21Z Ion clusters and ion-water potentials in MD-simulations Bopp, Ph.A. Ibuki, K. A well known, if little documented, problem in many molecular simulations of aqueous ionic solutions at finite concentrations is that unrealistic cation-cation associations are frequently found. One might suspect a defect in the ion-ion interaction potentials, about which not much is known. However, we show that this phenomenon can also be traced to the fact that, in the pair-potential approximation, the cation-water potentials are too deep compared with the other ones and we investigate this phenomenon in some detail. We then attempt to draw some general conclusions. Добре вiдомою, хоча i мало описаною, проблемою при виконаннi чисельних молекулярних симуляцiй водних iонних розчинiв при скiнченних концентрацiях є почасти нереалiстичнi асоцiацiї типу катiон-катiон. Можна припустити, що причиною цього є дефект iон-iонних потенцiалiв взаємодiї, про який вiдомо достатньо мало. Ми показуємо, що це явище може бути спричинене тим, що при використаннi наближення парної взаємодiї потенцiали катiон-вода є занадто глибокими порiвняно iз iншими. Ми детально дослiджуємо цей ефект у нашiй роботi та намагаємось сформувати певнi загальнi висновки. 2012 Article Ion clusters and ion-water potentials in MD-simulations / Ph.A. Bopp, K. Ibuki // Condensed Matter Physics. — 2012. — Т. 15, № 2. — С. 23001:1-11. — Бібліогр.: 19 назв. — англ. 1607-324X PACS: 02.70.-c, 02.70.Ns, 61.20.Ne, 61.20.Qg, 61.20.Gy, 61.20.Ja DOI:10.5488/CMP.15.23001 arXiv:1207.3249 http://dspace.nbuv.gov.ua/handle/123456789/120269 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 well known, if little documented, problem in many molecular simulations of aqueous ionic solutions at finite concentrations is that unrealistic cation-cation associations are frequently found. One might suspect a defect in the ion-ion interaction potentials, about which not much is known. However, we show that this phenomenon can also be traced to the fact that, in the pair-potential approximation, the cation-water potentials are too deep compared with the other ones and we investigate this phenomenon in some detail. We then attempt to draw some general conclusions. |
| format |
Article |
| author |
Bopp, Ph.A. Ibuki, K. |
| spellingShingle |
Bopp, Ph.A. Ibuki, K. Ion clusters and ion-water potentials in MD-simulations Condensed Matter Physics |
| author_facet |
Bopp, Ph.A. Ibuki, K. |
| author_sort |
Bopp, Ph.A. |
| title |
Ion clusters and ion-water potentials in MD-simulations |
| title_short |
Ion clusters and ion-water potentials in MD-simulations |
| title_full |
Ion clusters and ion-water potentials in MD-simulations |
| title_fullStr |
Ion clusters and ion-water potentials in MD-simulations |
| title_full_unstemmed |
Ion clusters and ion-water potentials in MD-simulations |
| title_sort |
ion clusters and ion-water potentials in md-simulations |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2012 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/120269 |
| citation_txt |
Ion clusters and ion-water potentials in MD-simulations / Ph.A. Bopp, K. Ibuki // Condensed Matter Physics. — 2012. — Т. 15, № 2. — С. 23001:1-11. — Бібліогр.: 19 назв. — англ. |
| series |
Condensed Matter Physics |
| work_keys_str_mv |
AT bopppha ionclustersandionwaterpotentialsinmdsimulations AT ibukik ionclustersandionwaterpotentialsinmdsimulations |
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2023-10-18T20:36:24Z |
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2023-10-18T20:36:24Z |
| _version_ |
1796150635430674432 |