{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,26]],"date-time":"2026-10-26T18:46:48Z","timestamp":1793040408380,"version":"4.5.0"},"reference-count":25,"publisher":"MDPI AG","issue":"1","license":[{"start":{"date-parts":[[2024,1,4]],"date-time":"2024-01-04T00:00:00Z","timestamp":1704326400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100007036","name":"Environmental Protection Agency","doi-asserted-by":"publisher","award":["R 827132-01-0"],"award-info":[{"award-number":["R 827132-01-0"]}],"id":[{"id":"10.13039\/501100007036","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>A combined experimental and molecular dynamic simulation approach was used to examine the structure and interfacial properties of solute-saturated micelles. The properties of dodecylbenzenesulfonate (DBS) micelles were examined in dodecane and benzene hydrocarbon systems. Pyrene fluorescence was used to determine the aggregation number of surfactant monomers in the micelle systems. Molecular dynamic (MD) simulations using energy minimization applying the CHARMm force field with the TIP3P model for water. Comparison of the DBS\/benzene and DBS\/Dodecane micelles equilibrium structures via radial distribution function (RDF) and probability distribution function (PDF) analysis indicates that the area per head group for the DBS\/Benzene micelle interface is significantly larger than that of the DBS\/Dodecane at the interface. It was also determined that benzene molecules can move freely within the micelle while dodecane is strictly confined in the core of the micelle. The increased interfacial area per monomer caused by the insertion of benzene also reduces the effectiveness of the surfactant, which has implications for use in various environmental applications. However, the DBS\/benzene micelle can solubilize many more hydrocarbon molecules in one micelle with less surfactant monomer (i.e., lower aggregation number) per micelle due to the increased available packing positions within the micelle. This, in turn, increases the efficiency of the surfactant in real-world applications which is consistent with previous laboratory results. Understanding the differing solubilization characteristics of surfactants against various classes of hydrocarbons in single solute systems is a necessary step to beginning to understand their solubilization properties in the mixed waste systems prevalent in most surfactant enhanced remediation (SEAR) strategies.<\/jats:p>","DOI":"10.3390\/ijms25010678","type":"journal-article","created":{"date-parts":[[2024,1,4]],"date-time":"2024-01-04T09:47:32Z","timestamp":1704361652000},"page":"678","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Effect of Solute on Interfacial Properties and Micelle Structure of Dodecylbenzenesulfonate (DBS): Experimental and Molecular Dynamics Studies"],"prefix":"10.3390","volume":"25","author":[{"given":"Huang-Chin","family":"Hung","sequence":"first","affiliation":[{"name":"Department of Chemical Engineering and Material Science, Wayne State University, 5050 Anthony Wayne Dr., Detroit, MI 48202, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5503-2518","authenticated-orcid":false,"given":"Gina S.","family":"Shreve","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering and Material Science, Wayne State University, 5050 Anthony Wayne Dr., Detroit, MI 48202, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2024,1,4]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1525","DOI":"10.1039\/f29767201525","article-title":"Theory of Self-Assembly of Hydrocarbon Amphiles into Micelle and Bilayers","volume":"72","author":"Israelachvili","year":"1976","journal-title":"J. Chem. Soc. Faraday Trans."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"12596","DOI":"10.1021\/jp010930k","article-title":"Effect of the Hydrocarbon Phase on Interfacial and Thermodynamics of Two Anionic Glycolipid Biosurfactants in Hydrocarbon\/Water Systems","volume":"105","author":"Hung","year":"2001","journal-title":"J. Phys. Chem. B"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"1993","DOI":"10.1021\/es00061a006","article-title":"Effect of Anionic Biosurfactant on Hexadecane Partitioning in Multiphase Systems","volume":"28","author":"Thangamani","year":"2000","journal-title":"Environ. Sci. Technol."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"463","DOI":"10.1089\/1092875041358467","article-title":"Biosurfactant Enhancement of Microbial Degradation of Various Structural Classes of Hydrocarbon in Mixed Waste Systems","volume":"21","author":"Innakola","year":"2004","journal-title":"Environ. Eng. Sci."},{"key":"ref_5","unstructured":"Tanford, C. (1973). The Hydrophobic Effect, Wiley-Interscience."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"1361","DOI":"10.1016\/j.jct.2011.04.012","article-title":"A comparison study between sodium dodecyl sulfate and sodium dodecyl sulfonate with respect to the thermodynamic properties, micellization and interaction with poly(ethylene glycol) in aqueous solution","volume":"43","author":"Rahmat","year":"2011","journal-title":"J. Chem. Thermodyn."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"5462","DOI":"10.1021\/jp000159y","article-title":"Molecular Dynamics Simulations of Octyl Glucoside Micelle: Structural Properties","volume":"104","author":"Bogusz","year":"2000","journal-title":"J. Phys. Chem. B"},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"8312","DOI":"10.1021\/jp004475o","article-title":"Molecular Dynamics Simulations of Octyl Glucoside Micelles: Dynamic Properties","volume":"105","author":"Bogusz","year":"2001","journal-title":"J. Phys. Chem. B"},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"1846","DOI":"10.1021\/j100007a011","article-title":"Molecular Dynamics Simulation Analysis of a Sodium Dodecyl Sulfate Micelle in Aqueous Solution: Decreased Fluidity of the Micelle Hydrocarbon Interior","volume":"99","author":"MacKerell","year":"1994","journal-title":"J. Chem. Phys."},{"key":"ref_10","unstructured":"Allen, M.P., and Tildesley, D.J. (1987). Computer Simulation of Liquids, Oxford University Press."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"6318","DOI":"10.1021\/jp982051c","article-title":"Surfactant Aggregation at a Hydrophobic Surface","volume":"102","author":"Bandyopadhyay","year":"1998","journal-title":"Phys. Chem. B"},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"712","DOI":"10.1021\/j100053a054","article-title":"Molecular Dynamics Simulations Study of an n-Decyltrimethylammonium Chloride Micelle in Water","volume":"98","author":"Bocker","year":"1994","journal-title":"J. Chem. Phys."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"231","DOI":"10.1016\/0021-9797(90)90093-4","article-title":"Statistical Thermodynamics of Association Colloids: V. Critical Micelle Concentration, Micellar Size and Shape","volume":"136","author":"Leermakers","year":"1990","journal-title":"J. Colloid Interface Sci."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1016\/S0022-2860(99)00090-3","article-title":"Molecular Dynamics Simulation of the Structure and Dynamics of a Dodecylphosphocholine micelle in aqueous solution","volume":"485","author":"Wymore","year":"1999","journal-title":"J. Mol. Struct."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"6380","DOI":"10.1021\/jp001268f","article-title":"Molecular Dynamics Simulations of Dodecylphosphocholine Micelles at Three Different Aggregate Sizes: Micellar Structure and Chain Relaxation","volume":"104","author":"Tieleman","year":"2000","journal-title":"Phys. Chem. B"},{"key":"ref_16","first-page":"307","article-title":"Relationship between Liquid-Liquid Distribution and Liquid-Micelle Distribution Systems","volume":"807","author":"Poole","year":"1998","journal-title":"J. Chromatogr. A"},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/S0167-7322(98)00078-6","article-title":"Molecular Dynamics Studies of Aqueous Surfactants Systems","volume":"78","author":"Tarek","year":"1998","journal-title":"J. Mol. Liq."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"12165","DOI":"10.1021\/jp001898h","article-title":"Molecular Dynamics Simulation of the Kinetics of Spontaneous Micelle Formation","volume":"104","author":"Marrink","year":"2000","journal-title":"J. Phys. Chem. B"},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"187","DOI":"10.1002\/jcc.540040211","article-title":"CHARMm: A Program for Macromolecular Energy, Minimization, and Dynamics Calculations","volume":"4","author":"Brooks","year":"1983","journal-title":"J. Comput. Chem."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"4809","DOI":"10.1021\/j100221a031","article-title":"Fluorescence Probe Study of Oil-in-Water Microemulsions, 2. Effect of the Nature of Alcohol, Oil, and Surfactant on the Surfactant Aggregation Number in the Aggregates","volume":"86","author":"Lianos","year":"1982","journal-title":"J. Phys. Chem."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"11742","DOI":"10.1021\/j100030a019","article-title":"Blume","volume":"99","author":"Paula","year":"1995","journal-title":"J. Phys. Chem."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"9954","DOI":"10.1021\/jp003020w","article-title":"Structure and Dynamics of the TIP3P, SPC, and SPC\/E Water Models at 298 K","volume":"105","author":"Mark","year":"2001","journal-title":"J. Phys. Chem. A"},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"256","DOI":"10.1016\/0021-9797(83)90330-2","article-title":"Swarup, Size of Sodium Dodecyl Sulfate Micelles in the Prescence of Additives 1. Alcohols and other Polar Compounds","volume":"91","author":"Almgren","year":"1983","journal-title":"J. Colloid Interfacial Sci."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"2916","DOI":"10.1021\/j150657a049","article-title":"Locus of Solubilization of Benzene in Surfactant Micelles","volume":"88","author":"Nagarajan","year":"1984","journal-title":"J. Phys. Chem."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"100","DOI":"10.1016\/0021-9797(81)90263-0","article-title":"Fluorescence Probe Studies of the Effect of Concentration on the State of Aggregation of Surfactants in Aqueous Solution","volume":"84","author":"Lianos","year":"1981","journal-title":"J. Colloid Interfacial Sci."}],"container-title":["International Journal of Molecular Sciences"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1422-0067\/25\/1\/678\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,10]],"date-time":"2025-10-10T13:40:08Z","timestamp":1760103608000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1422-0067\/25\/1\/678"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,1,4]]},"references-count":25,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2024,1]]}},"alternative-id":["ijms25010678"],"URL":"https:\/\/doi.org\/10.3390\/ijms25010678","relation":{},"ISSN":["1422-0067"],"issn-type":[{"value":"1422-0067","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,1,4]]}}}