Spherical harmonics analysis of surface density fluctuations of spherical ionic SDS and nonionic C12E8 micelles: A molecular dynamics study
The surface structure and its fluctuation of spherical micelles were investigated using a series of density correlation functions newly defined by spherical harmonics and Legendre polynomials based on the molecular dynamics calculations. To investigate the influence of head-group charges on the mice...
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| Veröffentlicht in: | The Journal of chemical physics 2017-07, Vol.147 (3), p.034906-034906 |
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| container_end_page | 034906 |
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| container_issue | 3 |
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| container_title | The Journal of chemical physics |
| container_volume | 147 |
| creator | Yoshii, Noriyuki Nimura, Yuki Fujimoto, Kazushi Okazaki, Susumu |
| description | The surface structure and its fluctuation of spherical micelles were investigated using a series of density correlation functions newly defined by spherical harmonics and Legendre polynomials based on the molecular dynamics calculations. To investigate the influence of head-group charges on the micelle surface structure, ionic sodium dodecyl sulfate and nonionic octaethyleneglycol monododecylether (C12E8) micelles were investigated as model systems. Large-scale density fluctuations were observed for both micelles in the calculated surface static structure factor. The area compressibility of the micelle surface evaluated by the surface static structure factor was tens-of-times larger than a typical value of a lipid membrane surface. The structural relaxation time, which was evaluated from the surface intermediate scattering function, indicates that the relaxation mechanism of the long-range surface structure can be well described by the hydrostatic approximation. The density fluctuation on the two-dimensional micelle surface has similar characteristics to that of three-dimensional fluids near the critical point. |
| doi_str_mv | 10.1063/1.4994698 |
| format | Article |
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To investigate the influence of head-group charges on the micelle surface structure, ionic sodium dodecyl sulfate and nonionic octaethyleneglycol monododecylether (C12E8) micelles were investigated as model systems. Large-scale density fluctuations were observed for both micelles in the calculated surface static structure factor. The area compressibility of the micelle surface evaluated by the surface static structure factor was tens-of-times larger than a typical value of a lipid membrane surface. The structural relaxation time, which was evaluated from the surface intermediate scattering function, indicates that the relaxation mechanism of the long-range surface structure can be well described by the hydrostatic approximation. The density fluctuation on the two-dimensional micelle surface has similar characteristics to that of three-dimensional fluids near the critical point.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.4994698</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>Melville: American Institute of Physics</publisher><subject>Compressibility ; Computational fluid dynamics ; Critical point ; Density ; Dynamic structural analysis ; Lipids ; Mathematical analysis ; Micelles ; Molecular dynamics ; Molecular structure ; Relaxation time ; Scattering functions ; Sodium dodecyl sulfate ; Spherical harmonics ; Structure factor ; Surface structure ; Variation</subject><ispartof>The Journal of chemical physics, 2017-07, Vol.147 (3), p.034906-034906</ispartof><rights>Author(s)</rights><rights>2017 Author(s). 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To investigate the influence of head-group charges on the micelle surface structure, ionic sodium dodecyl sulfate and nonionic octaethyleneglycol monododecylether (C12E8) micelles were investigated as model systems. Large-scale density fluctuations were observed for both micelles in the calculated surface static structure factor. The area compressibility of the micelle surface evaluated by the surface static structure factor was tens-of-times larger than a typical value of a lipid membrane surface. The structural relaxation time, which was evaluated from the surface intermediate scattering function, indicates that the relaxation mechanism of the long-range surface structure can be well described by the hydrostatic approximation. The density fluctuation on the two-dimensional micelle surface has similar characteristics to that of three-dimensional fluids near the critical point.</description><subject>Compressibility</subject><subject>Computational fluid dynamics</subject><subject>Critical point</subject><subject>Density</subject><subject>Dynamic structural analysis</subject><subject>Lipids</subject><subject>Mathematical analysis</subject><subject>Micelles</subject><subject>Molecular dynamics</subject><subject>Molecular structure</subject><subject>Relaxation time</subject><subject>Scattering functions</subject><subject>Sodium dodecyl sulfate</subject><subject>Spherical harmonics</subject><subject>Structure factor</subject><subject>Surface structure</subject><subject>Variation</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNp9kctOxDAMRSMEEsNjwR9EYgNIhThpmoYdGoaHhMRiYF1l0kQE9THE7aLfwE-TYRALFqws2-fa1jUhJ8AugRXiCi5zrfNClztkBqzUmSo02yUzxjhkumDFPjlAfGeMgeL5jHwu128uBmsa-mZi23fBIjWdaSYMSHtPcYzeWEdr12EYJuqb0Q6jGULfbfu_-rAR0-XtMulr2qXsuzAHvihpG6xrGofX9Ia2fePs2JhI66kz7WYjDmM9HZE9bxp0xz_xkLzeLV7mD9nT8_3j_OYps0LDkHHBtFZSCuW9L3PQUnulS5HnwGXOuZK8ACkVyMKuBJPS81VywSvg9WrlvDgkZ9u569h_jA6Hqg24Oc90rh-xAs1FMlMJmdDTP-h7P8ZkD1YcoEiHSMUSdb6lbOwRo_PVOobWxKkCVm3eUkH185bEXmxZtGH4tvEf-Atg_YvD</recordid><startdate>20170721</startdate><enddate>20170721</enddate><creator>Yoshii, Noriyuki</creator><creator>Nimura, Yuki</creator><creator>Fujimoto, Kazushi</creator><creator>Okazaki, Susumu</creator><general>American Institute of Physics</general><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0001-9769-8414</orcidid><orcidid>https://orcid.org/0000-0002-9843-467X</orcidid></search><sort><creationdate>20170721</creationdate><title>Spherical harmonics analysis of surface density fluctuations of spherical ionic SDS and nonionic C12E8 micelles: A molecular dynamics study</title><author>Yoshii, Noriyuki ; Nimura, Yuki ; Fujimoto, Kazushi ; Okazaki, Susumu</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c391t-2309975537fff841959f79834412542275261557156cb3055f2b769f712dbbef3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>Compressibility</topic><topic>Computational fluid dynamics</topic><topic>Critical point</topic><topic>Density</topic><topic>Dynamic structural analysis</topic><topic>Lipids</topic><topic>Mathematical analysis</topic><topic>Micelles</topic><topic>Molecular dynamics</topic><topic>Molecular structure</topic><topic>Relaxation time</topic><topic>Scattering functions</topic><topic>Sodium dodecyl sulfate</topic><topic>Spherical harmonics</topic><topic>Structure factor</topic><topic>Surface structure</topic><topic>Variation</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Yoshii, Noriyuki</creatorcontrib><creatorcontrib>Nimura, Yuki</creatorcontrib><creatorcontrib>Fujimoto, Kazushi</creatorcontrib><creatorcontrib>Okazaki, Susumu</creatorcontrib><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Yoshii, Noriyuki</au><au>Nimura, Yuki</au><au>Fujimoto, Kazushi</au><au>Okazaki, Susumu</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Spherical harmonics analysis of surface density fluctuations of spherical ionic SDS and nonionic C12E8 micelles: A molecular dynamics study</atitle><jtitle>The Journal of chemical physics</jtitle><date>2017-07-21</date><risdate>2017</risdate><volume>147</volume><issue>3</issue><spage>034906</spage><epage>034906</epage><pages>034906-034906</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>The surface structure and its fluctuation of spherical micelles were investigated using a series of density correlation functions newly defined by spherical harmonics and Legendre polynomials based on the molecular dynamics calculations. To investigate the influence of head-group charges on the micelle surface structure, ionic sodium dodecyl sulfate and nonionic octaethyleneglycol monododecylether (C12E8) micelles were investigated as model systems. Large-scale density fluctuations were observed for both micelles in the calculated surface static structure factor. The area compressibility of the micelle surface evaluated by the surface static structure factor was tens-of-times larger than a typical value of a lipid membrane surface. The structural relaxation time, which was evaluated from the surface intermediate scattering function, indicates that the relaxation mechanism of the long-range surface structure can be well described by the hydrostatic approximation. 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| ispartof | The Journal of chemical physics, 2017-07, Vol.147 (3), p.034906-034906 |
| issn | 0021-9606 1089-7690 |
| language | eng |
| recordid | cdi_crossref_primary_10_1063_1_4994698 |
| source | AIP Journals Complete; Alma/SFX Local Collection |
| subjects | Compressibility Computational fluid dynamics Critical point Density Dynamic structural analysis Lipids Mathematical analysis Micelles Molecular dynamics Molecular structure Relaxation time Scattering functions Sodium dodecyl sulfate Spherical harmonics Structure factor Surface structure Variation |
| title | Spherical harmonics analysis of surface density fluctuations of spherical ionic SDS and nonionic C12E8 micelles: A molecular dynamics study |
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