A molecular dynamics study of structure and dynamics of surfactant molecules in SDS spherical micelle
An analysis of structure and dynamics of surfactant molecules in SDS micelle is presented based on molecular
 dynamics calculations. Two-dimentional surface correlation function for the hydrophilic sulfur atoms as well
 as the bond analysis between the hydrophobic alkyl chains shows...
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| Published in: | Condensed Matter Physics |
|---|---|
| Date: | 2007 |
| Main Authors: | , |
| Format: | Article |
| Language: | English |
| Published: |
Інститут фізики конденсованих систем НАН України
2007
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| Online Access: | https://nasplib.isofts.kiev.ua/handle/123456789/118949 |
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| Journal Title: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Cite this: | A molecular dynamics study of structure and dynamics of surfactant molecules in SDS spherical micelle / N. Yoshii, S. Okazaki // Condensed Matter Physics. — 2007. — Т. 10, № 4(52). — С. 573-578. — Бібліогр.: 22 назв. — англ. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| _version_ | 1862537550967603200 |
|---|---|
| author | Yoshii, N. Okazaki, S. |
| author_facet | Yoshii, N. Okazaki, S. |
| citation_txt | A molecular dynamics study of structure and dynamics of surfactant molecules in SDS spherical micelle / N. Yoshii, S. Okazaki // Condensed Matter Physics. — 2007. — Т. 10, № 4(52). — С. 573-578. — Бібліогр.: 22 назв. — англ. |
| collection | DSpace DC |
| container_title | Condensed Matter Physics |
| description | An analysis of structure and dynamics of surfactant molecules in SDS micelle is presented based on molecular
dynamics calculations. Two-dimentional surface correlation function for the hydrophilic sulfur atoms as well
as the bond analysis between the hydrophobic alkyl chains shows that the surfactant molecules are packed
sparsely in the micelle such that they form a soccer ball-like structure characterized by the coordination number
of three. The hydrophobic bond between the surfactant molecules is produced and annihilated repeatedly
in a time scale of about 100 ps but disappears by their diffusion in a time scale of about 1 ns.
На основi молекулярно-динамiчних розрахункiв представлено аналiз структури i динамiки сурфактних молекул в мiцелi додецилсульфату натрiю. Двомiрна поверхня кореляцiйної функцiї гiдрофiльних атомiв сiрки та аналiз зв’язкiв гiдрофобними вуглецевими ланцюжками показує, що сурфактнi молекули є впакованi хаотично в мiцелi так, що вони утворюють структуру, подiбну до футбольного м’яча, що характеризується координацiйним числом рiвним трьом. Гiдрофобний зв’язок мiж молекулами сурфактанту виникає та анiгелює неодноразово в числовiй школi порядку 100 ps, але зникає завдяки дифузiї у часовiй шкалi порядку 1 ns.
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| first_indexed | 2025-11-24T11:44:24Z |
| format | Article |
| fulltext | |
| id | nasplib_isofts_kiev_ua-123456789-118949 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| issn | 1607-324X |
| language | English |
| last_indexed | 2025-11-24T11:44:24Z |
| publishDate | 2007 |
| publisher | Інститут фізики конденсованих систем НАН України |
| record_format | dspace |
| spelling | Yoshii, N. Okazaki, S. 2017-06-01T15:28:00Z 2017-06-01T15:28:00Z 2007 A molecular dynamics study of structure and dynamics of surfactant molecules in SDS spherical micelle / N. Yoshii, S. Okazaki // Condensed Matter Physics. — 2007. — Т. 10, № 4(52). — С. 573-578. — Бібліогр.: 22 назв. — англ. 1607-324X PACS: 71.15.Pd, 82.70.Uv DOI:10.5488/CMP.10.4.573 https://nasplib.isofts.kiev.ua/handle/123456789/118949 An analysis of structure and dynamics of surfactant molecules in SDS micelle is presented based on molecular
 dynamics calculations. Two-dimentional surface correlation function for the hydrophilic sulfur atoms as well
 as the bond analysis between the hydrophobic alkyl chains shows that the surfactant molecules are packed
 sparsely in the micelle such that they form a soccer ball-like structure characterized by the coordination number
 of three. The hydrophobic bond between the surfactant molecules is produced and annihilated repeatedly
 in a time scale of about 100 ps but disappears by their diffusion in a time scale of about 1 ns. На основi молекулярно-динамiчних розрахункiв представлено аналiз структури i динамiки сурфактних молекул в мiцелi додецилсульфату натрiю. Двомiрна поверхня кореляцiйної функцiї гiдрофiльних атомiв сiрки та аналiз зв’язкiв гiдрофобними вуглецевими ланцюжками показує, що сурфактнi молекули є впакованi хаотично в мiцелi так, що вони утворюють структуру, подiбну до футбольного м’яча, що характеризується координацiйним числом рiвним трьом. Гiдрофобний зв’язок мiж молекулами сурфактанту виникає та анiгелює неодноразово в числовiй школi порядку 100 ps, але зникає завдяки дифузiї у часовiй шкалi порядку 1 ns. This work was supported by the Next Generation Supercomputing Project, Nanoscience Pro-
 gram, MEXT, Japan. The work was also supported by Grant-in-Aid for Scientific Research
 (Nos. 17105001 and 18066020) from Japan Society for the promotion of Science. The authors thank
 Okazaki Research Center for Computational Science, National Institutes of Natural Sciences for
 the use of supercomputers. en Інститут фізики конденсованих систем НАН України Condensed Matter Physics A molecular dynamics study of structure and dynamics of surfactant molecules in SDS spherical micelle Молекулярно-динамiчне вивчення структури i динамiки сурфактних молекул в сферичнiй мiцелi додецилсульфату натрiю Article published earlier |
| spellingShingle | A molecular dynamics study of structure and dynamics of surfactant molecules in SDS spherical micelle Yoshii, N. Okazaki, S. |
| title | A molecular dynamics study of structure and dynamics of surfactant molecules in SDS spherical micelle |
| title_alt | Молекулярно-динамiчне вивчення структури i динамiки сурфактних молекул в сферичнiй мiцелi додецилсульфату натрiю |
| title_full | A molecular dynamics study of structure and dynamics of surfactant molecules in SDS spherical micelle |
| title_fullStr | A molecular dynamics study of structure and dynamics of surfactant molecules in SDS spherical micelle |
| title_full_unstemmed | A molecular dynamics study of structure and dynamics of surfactant molecules in SDS spherical micelle |
| title_short | A molecular dynamics study of structure and dynamics of surfactant molecules in SDS spherical micelle |
| title_sort | molecular dynamics study of structure and dynamics of surfactant molecules in sds spherical micelle |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/118949 |
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