On the molecular mechanism of surface charge amplification and related phenomena at aqueous polyelectrolyte-graphene interfaces
In this communication we illustrate the occurrence of a recently reported new phenomenon of surface-charge amplification, SCA, (originally dubbed overcharging, OC), [Jimenez-Angeles F. and Lozada-Cassou M., J. Phys. Chem. B, 2004, 108, 7286] by means of molecular dynamics simulation of aqueous elect...
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| Дата: | 2011 |
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| Автори: | , |
| Формат: | Стаття |
| Мова: | English |
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Інститут фізики конденсованих систем НАН України
2011
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/120025 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | On the molecular mechanism of surface charge amplification and related phenomena at aqueous polyelectrolyte-graphene interfaces/ A.A. Chialvo, J.M. Simonson// Condensed Matter Physics. — 2011. — Т. 14, № 3. — С. 33002: 1-10. — Бібліогр.: 19 назв. — англ. |
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irk-123456789-1200252017-06-11T03:04:09Z On the molecular mechanism of surface charge amplification and related phenomena at aqueous polyelectrolyte-graphene interfaces Chialvo, A.A. Simonson, J.M. In this communication we illustrate the occurrence of a recently reported new phenomenon of surface-charge amplification, SCA, (originally dubbed overcharging, OC), [Jimenez-Angeles F. and Lozada-Cassou M., J. Phys. Chem. B, 2004, 108, 7286] by means of molecular dynamics simulation of aqueous electrolytes solutions involving multivalent cations in contact with charged graphene walls and the presence of short-chain lithium polystyrene sulfonates where the solvent water is described explicitly with a realistic molecular model. We show that the occurrence of SCA in these systems, in contrast to that observed in primitive models, involves neither contact co-adsorption of the negatively charged macroions nor divalent cations with a large size and charge asymmetry as required in the case of implicit solvents. In fact the SCA phenomenon hinges around the preferential adsorption of water (over the hydrated ions) with an average dipolar orientation such that the charges of the water's hydrogen and oxygen sites induce magnification rather than screening of the positive-charged graphene surface, within a limited range of surface-charge density. У статтi нами розглянуто недавно виявлене явище збiльшення поверхневого заряду (ЗПЗ) [Jimenez-Angeles F. and Lozada-Cassou M., J. Phys. Chem. B, 2004,108, 7286]. Методом молекулярної динамiки проведено моделювання водних розчинiв електролiтiв з багатовалентними катiонами, що перебувають у контактi з графеновими стiнками; воду в моделюваннi представлено явно з використанням реалiстичної молекулярної моделi. Нами показано, що явище ЗПЗ в таких системах, на вiдмiну вiд примiтивних моделей, не включає нi контактної коадсорбцiї негативно заряджених макроiонiв, нi двовалентних катiонiв з великою асиметрiєю у розмiрах та зарядах, як це вимагається у випадку моделей з розчинниками, представленими як суцiльне середовище. Насправдi ефект ЗПЗ проявляється за рахунок вибiркової адсорбцiї води (через гiдратованi iони) з напрямком диполiв, орiєнтованих таким чином, щоб пiдсилювати, а не екранувати позитивно заряджену поверхню графену. 2011 Article On the molecular mechanism of surface charge amplification and related phenomena at aqueous polyelectrolyte-graphene interfaces/ A.A. Chialvo, J.M. Simonson// Condensed Matter Physics. — 2011. — Т. 14, № 3. — С. 33002: 1-10. — Бібліогр.: 19 назв. — англ. 1607-324X PACS: 07.05.Tp, 61.20.Ja, 82.35.Rs, 68.08.-p, 61.20.Ja DOI:10.5488/CMP.14.33002 arXiv:1202.4249 http://dspace.nbuv.gov.ua/handle/123456789/120025 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 |
In this communication we illustrate the occurrence of a recently reported new phenomenon of surface-charge amplification, SCA, (originally dubbed overcharging, OC), [Jimenez-Angeles F. and Lozada-Cassou M., J. Phys. Chem. B, 2004, 108, 7286] by means of molecular dynamics simulation of aqueous electrolytes solutions involving multivalent cations in contact with charged graphene walls and the presence of short-chain lithium polystyrene sulfonates where the solvent water is described explicitly with a realistic molecular model. We show that the occurrence of SCA in these systems, in contrast to that observed in primitive models, involves neither contact co-adsorption of the negatively charged macroions nor divalent cations with a large size and charge asymmetry as required in the case of implicit solvents. In fact the SCA phenomenon hinges around the preferential adsorption of water (over the hydrated ions) with an average dipolar orientation such that the charges of the water's hydrogen and oxygen sites induce magnification rather than screening of the positive-charged graphene surface, within a limited range of surface-charge density. |
| format |
Article |
| author |
Chialvo, A.A. Simonson, J.M. |
| spellingShingle |
Chialvo, A.A. Simonson, J.M. On the molecular mechanism of surface charge amplification and related phenomena at aqueous polyelectrolyte-graphene interfaces Condensed Matter Physics |
| author_facet |
Chialvo, A.A. Simonson, J.M. |
| author_sort |
Chialvo, A.A. |
| title |
On the molecular mechanism of surface charge amplification and related phenomena at aqueous polyelectrolyte-graphene interfaces |
| title_short |
On the molecular mechanism of surface charge amplification and related phenomena at aqueous polyelectrolyte-graphene interfaces |
| title_full |
On the molecular mechanism of surface charge amplification and related phenomena at aqueous polyelectrolyte-graphene interfaces |
| title_fullStr |
On the molecular mechanism of surface charge amplification and related phenomena at aqueous polyelectrolyte-graphene interfaces |
| title_full_unstemmed |
On the molecular mechanism of surface charge amplification and related phenomena at aqueous polyelectrolyte-graphene interfaces |
| title_sort |
on the molecular mechanism of surface charge amplification and related phenomena at aqueous polyelectrolyte-graphene interfaces |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2011 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/120025 |
| citation_txt |
On the molecular mechanism of surface charge amplification and related phenomena at aqueous polyelectrolyte-graphene interfaces/ A.A. Chialvo, J.M. Simonson// Condensed Matter Physics. — 2011. — Т. 14, № 3. — С. 33002: 1-10. — Бібліогр.: 19 назв. — англ. |
| series |
Condensed Matter Physics |
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2023-10-18T20:36:02Z |
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