{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,29]],"date-time":"2026-04-29T20:52:07Z","timestamp":1777495927774,"version":"3.51.4"},"reference-count":126,"publisher":"MDPI AG","issue":"3","license":[{"start":{"date-parts":[[2025,1,27]],"date-time":"2025-01-27T00:00:00Z","timestamp":1737936000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"FCT\/MCTES","award":["UIDB\/50006\/2020"],"award-info":[{"award-number":["UIDB\/50006\/2020"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>This study investigates the structural and transport properties of SDS, CTAB, and SB3-12 micelles in three deep eutectic solvents (DESs), Ethaline, Glyceline, and Reline, using molecular dynamics (MD) simulations. The influence of solvent composition on micelle morphology, interactions, and dynamics was explored, revealing key differences driven by the DES environment. Structural analyses, including eccentricity and radius of gyration, demonstrated that micelle shape and compactness vary significantly depending on the solvent. In Ethaline and Reline, larger micelles showed significant deviations from spherical shapes, while micelles in Glyceline became more spherical and compact, particularly those formed by SB3-12. Radial distribution functions highlighted different levels of micelle\u2013solvent interactions, with SDS showing strong interactions with HBD components and SB3-12 exhibiting prominent self-interaction. According to hydrogen bonding analysis, micelles slightly disrupt the DES hydrogen bond network, with SB3-12 establishing the most significant hydrogen bond connections. The transport property analysis revealed that larger micelles have lower diffusion coefficients, whereas smaller micelles enhance DESs\u2019 component mobility. These findings advance the understanding of micelle behavior in DESs and also help in the optimization of DES\u2013surfactant systems for applications such as electrodeposition, nanomaterial templating, and drug delivery. Future research will focus on surfactant interactions with surfaces to further improve these applications.<\/jats:p>","DOI":"10.3390\/molecules30030574","type":"journal-article","created":{"date-parts":[[2025,1,27]],"date-time":"2025-01-27T11:38:49Z","timestamp":1737977929000},"page":"574","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["Influence of Deep Eutectic Solvent Composition on Micelle Properties: A Molecular Dynamics Study"],"prefix":"10.3390","volume":"30","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2921-5155","authenticated-orcid":false,"given":"Iuliia V.","family":"Voroshylova","sequence":"first","affiliation":[{"name":"REQUIMTE LAQV, Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, 4169-007 Porto, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9409-0507","authenticated-orcid":false,"given":"Elisabete S. C.","family":"Ferreira","sequence":"additional","affiliation":[{"name":"REQUIMTE LAQV, Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, 4169-007 Porto, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3375-8670","authenticated-orcid":false,"given":"M. Nat\u00e1lia D. S.","family":"Cordeiro","sequence":"additional","affiliation":[{"name":"REQUIMTE LAQV, Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, 4169-007 Porto, Portugal"}]}],"member":"1968","published-online":{"date-parts":[[2025,1,27]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1232","DOI":"10.1021\/acs.chemrev.0c00385","article-title":"Deep Eutectic Solvents: A Review of Fundamentals and Applications","volume":"121","author":"Hansen","year":"2021","journal-title":"Chem. Rev."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"11060","DOI":"10.1021\/cr300162p","article-title":"Deep Eutectic Solvents (DESs) and Their Applications","volume":"114","author":"Smith","year":"2014","journal-title":"Chem. Rev."},{"key":"ref_3","unstructured":"Joseph, A., and Mathew, S. (2021). Chapter 4\u2014Structure and Noncovalent Interactions in Ionic Liquids Mixtures and Deep Eutectic Solvents. Theoretical and Computational Approaches to Predicting Ionic Liquid Properties, Elsevier."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"10124","DOI":"10.1021\/acs.jpcb.6b07233","article-title":"Improved Force Field Model for the Deep Eutectic Solvent Ethaline: Reliable Physicochemical Properties","volume":"120","author":"Ferreira","year":"2016","journal-title":"J. Phys. Chem. B"},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"e28784","DOI":"10.1016\/j.heliyon.2024.e28784","article-title":"Deep Eutectic Solvents: Preparation, Properties, and Food Applications","volume":"10","author":"Negi","year":"2024","journal-title":"Heliyon"},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"064506","DOI":"10.1063\/5.0058561","article-title":"Molecular Dynamic Study of Alcohol-Based Deep Eutectic Solvents","volume":"155","author":"Ferreira","year":"2021","journal-title":"J. Chem. Phys."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"1156","DOI":"10.1039\/D1EE02920G","article-title":"Reline Deep Eutectic Solvent as a Green Electrolyte for Electrochemical Energy Storage Applications","volume":"15","author":"Azmi","year":"2022","journal-title":"Energy Environ. Sci."},{"key":"ref_8","unstructured":"Wandelt, K., and Bussetti, G. (2024). Electrical Double Layer in Ionic Liquids and Deep Eutectic Solvents. Encyclopedia of Solid-Liquid Interfaces, Elsevier. [1st ed.]."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"3074","DOI":"10.1002\/anie.201207548","article-title":"Low-Transition-Temperature Mixtures (LTTMs): A New Generation of Designer Solvents","volume":"52","author":"Francisco","year":"2013","journal-title":"Angew. Chem. Int. Ed."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"81694","DOI":"10.1039\/C6RA18931H","article-title":"On the Stability and Chemorheology of a Urea Choline Chloride Deep-Eutectic Solvent as an Internal Phase in Acrylic High Internal Phase Emulsions","volume":"6","author":"Carranza","year":"2016","journal-title":"RSC Adv."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"7473","DOI":"10.1021\/acs.jpcb.7b05454","article-title":"Resilience of Malic Acid Natural Deep Eutectic Solvent Nanostructure to Solidification and Hydration","volume":"121","author":"Hammond","year":"2017","journal-title":"J. Phys. Chem. B"},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"747","DOI":"10.1021\/acs.chemrev.7b00571","article-title":"Green and Sustainable Solvents in Chemical Processes","volume":"118","author":"Clarke","year":"2018","journal-title":"Chem. Rev."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"104051","DOI":"10.1016\/j.surfin.2024.104051","article-title":"Probing the Interface of Choline Chloride-Based Deep Eutectic Solvent Ethaline with Gold Surfaces: A Molecular Dynamics Simulation Study","volume":"46","author":"Ferreira","year":"2024","journal-title":"Surf. Interfaces"},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"1063","DOI":"10.1021\/sc500096j","article-title":"Natural Deep Eutectic Solvents\u2014Solvents for the 21st Century","volume":"2","author":"Paiva","year":"2014","journal-title":"ACS Sustain. Chem. Eng."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"8667","DOI":"10.1039\/C7CP00459A","article-title":"Protein Conformation in Pure and Hydrated Deep Eutectic Solvents","volume":"19","author":"Edler","year":"2017","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"1645","DOI":"10.1039\/C5SM02660A","article-title":"Spontaneous Vesicle Formation in a Deep Eutectic Solvent","volume":"12","author":"Bryant","year":"2016","journal-title":"Soft Matter"},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"123171","DOI":"10.1016\/j.molliq.2023.123171","article-title":"Exploring the Potential of Deep Eutectic Solvents in Pharmaceuticals: Challenges and Opportunities","volume":"390","author":"Shah","year":"2023","journal-title":"J. Mol. Liq."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"125548","DOI":"10.1016\/j.molliq.2024.125548","article-title":"Ab Initio Molecular Dynamics Study of Hydroxyl Positioning in Butanediol and Its Impact on Deep Eutectic Solvent Structure","volume":"409","author":"Voroshylova","year":"2024","journal-title":"J. Mol. Liq."},{"key":"ref_19","doi-asserted-by":"crossref","unstructured":"Brusas, J.R.B., and Dela Pena, E.M.B. An Environment-Friendly Chromium Electrodeposition Process Using Additive-Laden Deep Eutectic Solvent. Mater. Today Proc., 2023. in press.","DOI":"10.1016\/j.matpr.2023.01.115"},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"100649","DOI":"10.1016\/j.cogsc.2022.100649","article-title":"Deep Eutectic Solvents and Their Application in Electrochemistry","volume":"36","author":"Abbott","year":"2022","journal-title":"Curr. Opin. Green Sustain. Chem."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"52","DOI":"10.1016\/j.jelechem.2013.08.005","article-title":"Electrochemical Studies of Metallic Chromium Electrodeposition from a Cr(III) Bath","volume":"707","author":"Ferreira","year":"2013","journal-title":"J. Electroanal. Chem."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"24","DOI":"10.1016\/j.jbiotec.2018.12.018","article-title":"Deep Eutectic Solvents for Redox Biocatalysis","volume":"293","author":"Paul","year":"2019","journal-title":"J. Biotechnol."},{"key":"ref_23","doi-asserted-by":"crossref","unstructured":"D\u0142ugosz, O. (2023). Natural Deep Eutectic Solvents in the Synthesis of Inorganic Nanoparticles. Materials, 16.","DOI":"10.3390\/ma16020627"},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"14807","DOI":"10.1021\/acs.jmedchem.4c01550","article-title":"Deep Eutectic Solvents Enhancing Drug Solubility and Its Delivery","volume":"67","author":"Sharma","year":"2024","journal-title":"J. Med. Chem."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"12820","DOI":"10.1021\/acsomega.2c08079","article-title":"Tailoring Deep Eutectic Solvents to Provoke Solubility and Bioavailability of Naringin: Implications of a Computational Approach","volume":"8","author":"Dangre","year":"2023","journal-title":"ACS Omega"},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"145","DOI":"10.1038\/nmat817","article-title":"The Role of Soft Colloidal Templates in Controlling the Size and Shape of Inorganic Nanocrystals","volume":"2","author":"Pileni","year":"2003","journal-title":"Nat. Mater."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"14304","DOI":"10.1021\/acs.langmuir.7b03254","article-title":"Surfactant\u2013Solvent Interaction Effects on the Micellization of Cationic Surfactants in a Carboxylic Acid-Based Deep Eutectic Solvent","volume":"33","author":"Hammond","year":"2017","journal-title":"Langmuir"},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"5525","DOI":"10.1039\/C8SM00755A","article-title":"Self-Assembly and Surface Behaviour of Pure and Mixed Zwitterionic Amphiphiles in a Deep Eutectic Solvent","volume":"14","author":"Moody","year":"2018","journal-title":"Soft Matter"},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"5331","DOI":"10.1021\/acs.jpclett.9b01968","article-title":"Potential Dependence of Surfactant Adsorption at the Graphite Electrode\/Deep Eutectic Solvent Interface","volume":"10","author":"Li","year":"2019","journal-title":"J. Phys. Chem. Lett."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"10270","DOI":"10.1021\/acs.langmuir.8b01896","article-title":"Micelle Structure in a Deep Eutectic Solvent for the Electrochemical Preparation of Nanomaterials","volume":"34","author":"Hsieh","year":"2018","journal-title":"Langmuir"},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"104484","DOI":"10.1016\/j.surfin.2024.104484","article-title":"Multifaceted Insights into Au Coatings Electrodeposited from a ChCl-EG Based Deep Eutectic Solvent (DES): Unravelling the Effect of Surfactant Polarity and Current Density on the Morphology, Mechanical Properties, and Anti-Tarnishing Efficacy","volume":"49","author":"Satpathy","year":"2024","journal-title":"Surf. Interfaces"},{"key":"ref_32","doi-asserted-by":"crossref","unstructured":"Nam, N.N., Do, H.D.K., Trinh, K.T.L., and Lee, N.Y. (2023). Design Strategy and Application of Deep Eutectic Solvents for Green Synthesis of Nanomaterials. Nanomaterials, 13.","DOI":"10.3390\/nano13071164"},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"3759","DOI":"10.1021\/acs.langmuir.8b03993","article-title":"Insight into the Hydration of Cationic Surfactants: A Thermodynamic and Dielectric Study of Functionalized Quaternary Ammonium Chlorides","volume":"35","author":"Plechkova","year":"2019","journal-title":"Langmuir"},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"10809","DOI":"10.1021\/jacs.5b06655","article-title":"Micelle Structure and Hydrophobic Hydration","volume":"137","author":"Long","year":"2015","journal-title":"J. Am. Chem. Soc."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"13952","DOI":"10.1039\/C8CP01008K","article-title":"Counterion Binding Alters Surfactant Self-Assembly in Deep Eutectic Solvents","volume":"20","author":"Hammond","year":"2018","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"6004","DOI":"10.1021\/acs.jpcb.0c03876","article-title":"Morphology Modulation of Ionic Surfactant Micelles in Ternary Deep Eutectic Solvents","volume":"124","author":"Atri","year":"2020","journal-title":"J. Phys. Chem. B"},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"33240","DOI":"10.1039\/C6CP06053F","article-title":"Micellization of Alkyltrimethylammonium Bromide Surfactants in Choline Chloride:Glycerol Deep Eutectic Solvent","volume":"18","author":"Arnold","year":"2016","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"2538","DOI":"10.1002\/cphc.201500357","article-title":"Evidence of Self-Aggregation of Cationic Surfactants in a Choline Chloride+Glycerol Deep Eutectic Solvent","volume":"16","author":"Pal","year":"2015","journal-title":"ChemPhysChem"},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"12894","DOI":"10.1021\/acs.langmuir.5b02596","article-title":"Surfactant Behavior of Sodium Dodecylsulfate in Deep Eutectic Solvent Choline Chloride\/Urea","volume":"31","author":"Arnold","year":"2015","journal-title":"Langmuir"},{"key":"ref_40","doi-asserted-by":"crossref","unstructured":"Hammond, O.S., Sanchez-Fernandez, A., Tyte, R., Dalgliesh, R., Smith, A.J., and Edler, K.J. (2022). Mix-and-Match Diols: Adjusting Self-Assembly of Micellar Phases in Choline Chloride Eutectics. Crystals, 12.","DOI":"10.3390\/cryst12111621"},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"119672","DOI":"10.1016\/j.molliq.2022.119672","article-title":"Micellization of Conventional and Gemini Surfactants in Aquoline: A Case of Exclusively Water Based Deep Eutectic Solvent","volume":"362","author":"Hirpara","year":"2022","journal-title":"J. Mol. Liq."},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"101","DOI":"10.1007\/s00894-024-05897-1","article-title":"Counter-Ion Adsorption and Electrostatic Potential in Sodium and Choline Dodecyl Sulfate Micelles\u2014A Molecular Dynamics Simulation Study","volume":"30","author":"Eliasquevici","year":"2024","journal-title":"J. Mol. Model."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"8733","DOI":"10.1021\/jp401749r","article-title":"Immersion Depth of Surfactants at the Free Water Surface: A Computer Simulation and ITIM Analysis Study","volume":"117","author":"Darvas","year":"2013","journal-title":"J. Phys. Chem. B"},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"13192","DOI":"10.1021\/jp508488c","article-title":"Atomistic Description of the Solubilisation of Testosterone Propionate in a Sodium Dodecyl Sulfate Micelle","volume":"118","author":"Allen","year":"2014","journal-title":"J. Phys. Chem. B"},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"5079","DOI":"10.1021\/acs.jpcb.5b00020","article-title":"Structure and Dynamics of Ionic Micelles: MD Simulation and Neutron Scattering Study","volume":"119","author":"Aoun","year":"2015","journal-title":"J. Phys. Chem. B"},{"key":"ref_46","first-page":"39","article-title":"Exploring the Effect of the O-(1-Heptylnonyl) Benzene Sulfonate Surfactant on the Nature of the Linear Hydrocarbons\/Water Interface by Means of an Atomistic Molecular Dynamics Simulation","volume":"17","author":"Aray","year":"2017","journal-title":"J. Comput. Methods Sci. Eng."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"109937","DOI":"10.1016\/j.commatsci.2020.109937","article-title":"Molecular Dynamics Simulation on CO2 Foam System with Addition of SiO2 Nanoparticles at Various Sodium Dodecyl Sulfate (SDS) Concentrations and Elevated Temperatures for Enhanced Oil Recovery (EOR) Application","volume":"184","author":"Azmi","year":"2020","journal-title":"Comput. Mater. Sci."},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"36","DOI":"10.1016\/j.colsurfa.2015.03.002","article-title":"Molecular Dynamics Simulation Study of Sodium Dodecyl Sulfate Micelle: Water Penetration and Sodium Dodecyl Sulfate Dissociation","volume":"474","author":"Chun","year":"2015","journal-title":"Colloids Surf. Physicochem. Eng. Asp."},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"14093","DOI":"10.1021\/acs.langmuir.7b03346","article-title":"Molecular Structure Inhibiting Synergism in Charged Surfactant Mixtures: An Atomistic Molecular Dynamics Simulation Study","volume":"33","author":"Ergin","year":"2017","journal-title":"Langmuir"},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"357","DOI":"10.1016\/j.jcis.2017.09.036","article-title":"Photoisomerization Induced Scission of Rod-like Micelles Unravelled with Multiscale Modeling","volume":"510","author":"Heerdt","year":"2018","journal-title":"J. Colloid Interface Sci."},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"113791","DOI":"10.1016\/j.molliq.2020.113791","article-title":"Synergistic Effects of Janus Graphene Oxide and Surfactants on the Heavy Oil\/Water Interfacial Tension and Their Application to Enhance Heavy Oil Recovery","volume":"314","author":"Jia","year":"2020","journal-title":"J. Mol. Liq."},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"113882","DOI":"10.1016\/j.molliq.2020.113882","article-title":"Understanding the Formation of Nanorods on Hematite (\u03b1-Fe2O3) in the Presence of Surfactants: A Molecular Dynamics Simulation Study","volume":"316","author":"Kaur","year":"2020","journal-title":"J. Mol. Liq."},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"084903","DOI":"10.1063\/1.4998549","article-title":"Molecular Dynamics Study of the Potential of Mean Force of SDS Aggregates","volume":"147","author":"Kawada","year":"2017","journal-title":"J. Chem. Phys."},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"3645","DOI":"10.1021\/acs.langmuir.6b00182","article-title":"Atomistic Simulation of Solubilization of Polycyclic Aromatic Hydrocarbons in a Sodium Dodecyl Sulfate Micelle","volume":"32","author":"Liang","year":"2016","journal-title":"Langmuir"},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.molliq.2018.04.123","article-title":"Cosolubilization of Phenanthrene and Pyrene in Surfactant Micelles: Experimental and Atomistic Simulations Studies","volume":"263","author":"Liang","year":"2018","journal-title":"J. Mol. Liq."},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"11723","DOI":"10.1021\/jp5050892","article-title":"Molecular Dynamics Simulations of DPPC\/CTAB Monolayers at the Air\/Water Interface","volume":"118","author":"Liu","year":"2014","journal-title":"J. Phys. Chem. B"},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"11673","DOI":"10.1021\/acs.jpcb.5b05630","article-title":"Modeling Aggregation of Ionic Surfactants Using a Smeared Charge Approximation in Dissipative Particle Dynamics Simulations","volume":"119","author":"Mao","year":"2015","journal-title":"J. Phys. Chem. B"},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"14954","DOI":"10.1021\/la403843n","article-title":"Understanding the Microscopic Origin of Gold Nanoparticle Anisotropic Growth from Molecular Dynamics Simulations","volume":"29","author":"Meena","year":"2013","journal-title":"Langmuir"},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"104493","DOI":"10.1039\/C5RA20855F","article-title":"Atomistic Level Molecular Dynamics Simulation on the Solubilization Mechanism of Aromatic Molecules in Anionic Micelles","volume":"5","author":"Mondal","year":"2015","journal-title":"RSC Adv."},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"108","DOI":"10.1016\/j.jmgm.2016.02.011","article-title":"Adsorption of Phenol Molecules by Sodium Dodecyl Sulfate (SDS) Surfactants Deposited on Solid Surfaces: A Computer Simulation Study","volume":"65","author":"Dominguez","year":"2016","journal-title":"J. Mol. Graph. Model."},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"14944","DOI":"10.1021\/la302998k","article-title":"Lateral Dynamics of Surfactants at the Free Water Surface: A Computer Simulation Study","volume":"28","author":"Rideg","year":"2012","journal-title":"Langmuir"},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"4558","DOI":"10.1021\/acs.jpcb.8b01452","article-title":"New Force Field Parameters for the Sodium Dodecyl Sulfate and Alpha Olefin Sulfonate Anionic Surfactants","volume":"122","year":"2018","journal-title":"J. Phys. Chem. B"},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"3632","DOI":"10.1080\/00268976.2019.1656349","article-title":"Surface Tension Calculations of the Cationic (CTAB) and the Zwitterionic (SB3-12) Surfactants Using New Force Field Models: A Computational Study","volume":"117","year":"2019","journal-title":"Mol. Phys."},{"key":"ref_64","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1016\/j.fluid.2016.03.006","article-title":"Molecular Dynamics Simulations of Various Micelles to Predict Micelle Water Partition Equilibria with COSMOmic: Influence of Micelle Size and Structure","volume":"422","author":"Ritter","year":"2016","journal-title":"Fluid Phase Equilibria"},{"key":"ref_65","doi-asserted-by":"crossref","first-page":"3931","DOI":"10.1021\/acs.jpcb.7b10770","article-title":"Coarse-Grain Molecular Dynamics Simulations To Investigate the Bulk Viscosity and Critical Micelle Concentration of the Ionic Surfactant Sodium Dodecyl Sulfate (SDS) in Aqueous Solution","volume":"122","year":"2018","journal-title":"J. Phys. Chem. B"},{"key":"ref_66","doi-asserted-by":"crossref","first-page":"110945","DOI":"10.1016\/j.chemphys.2020.110945","article-title":"Decane Structure on a Graphite Surface with Sodium Dodecyl Sulfate and Betaine Surfactant Mixtures: A Molecular Dynamics Study","volume":"539","author":"Dominguez","year":"2020","journal-title":"Chem. Phys."},{"key":"ref_67","doi-asserted-by":"crossref","first-page":"11582","DOI":"10.1021\/la402415b","article-title":"Molecular Dynamics Simulation of SDS and CTAB Micellization and Prediction of Partition Equilibria with COSMOmic","volume":"29","author":"Storm","year":"2013","journal-title":"Langmuir"},{"key":"ref_68","doi-asserted-by":"crossref","first-page":"4802","DOI":"10.1021\/acs.langmuir.1c03040","article-title":"Molecular Dynamics Studies on Effective Surface-Active Additives: Toward Hard Water-Resistant Chemical Flooding for Enhanced Oil Recovery","volume":"38","author":"Nan","year":"2022","journal-title":"Langmuir"},{"key":"ref_69","doi-asserted-by":"crossref","first-page":"3864","DOI":"10.1021\/jp410689m","article-title":"Molecular Dynamics Simulations of Sodium Dodecyl Sulfate Micelles in Water\u2014The Effect of the Force Field","volume":"118","author":"Tang","year":"2014","journal-title":"J. Phys. Chem. B"},{"key":"ref_70","doi-asserted-by":"crossref","first-page":"13697","DOI":"10.1021\/jp901576e","article-title":"Molecular Dynamics Simulations of Threadlike Cetyltrimethylammonium Chloride Micelles: Effects of Sodium Chloride and Sodium Salicylate Salts","volume":"113","author":"Wang","year":"2009","journal-title":"J. Phys. Chem. B"},{"key":"ref_71","doi-asserted-by":"crossref","first-page":"46241","DOI":"10.1021\/acsomega.2c04180","article-title":"Spreading Behavior and Wetting Characteristics of Anionic Surfactant Droplets Impacting Bituminous Coal","volume":"7","author":"Han","year":"2022","journal-title":"ACS Omega"},{"key":"ref_72","doi-asserted-by":"crossref","first-page":"2234","DOI":"10.1039\/D2CP05093E","article-title":"Brave New Surfactant World Revisited by Thermoalkalophilic Lipases: Computational Insights into the Role of SDS as a Substrate Analog","volume":"25","author":"Shehata","year":"2023","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_73","doi-asserted-by":"crossref","first-page":"6345","DOI":"10.1021\/acs.jpcb.2c04421","article-title":"Physical Insight into the Conditions Required in the Solid-Phase Molecular Self-Assembly of SDS Revealed by Coarse-Grained Molecular Dynamics Simulation","volume":"126","author":"Dou","year":"2022","journal-title":"J. Phys. Chem. B"},{"key":"ref_74","doi-asserted-by":"crossref","first-page":"127272","DOI":"10.1016\/j.fuel.2022.127272","article-title":"Effect of Surfactant on the Attachment between Coal Particles and Bubbles: An Experimental and Molecular Dynamics Simulation Study","volume":"337","author":"Zhao","year":"2023","journal-title":"Fuel"},{"key":"ref_75","doi-asserted-by":"crossref","first-page":"28353","DOI":"10.1039\/D2CP02202H","article-title":"Self-Assembly of a CTAB Surfactant on Gold Nanoparticles: A United-Atom Molecular Dynamics Study","volume":"24","author":"Kalipillai","year":"2022","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_76","doi-asserted-by":"crossref","first-page":"3380","DOI":"10.1021\/acs.langmuir.1c03069","article-title":"Adsorption of CTAB on Sapphire-c at High pH: Surface and Zeta Potential Measurements Combined with Sum-Frequency and Second-Harmonic Generation","volume":"38","author":"Abdelmonem","year":"2022","journal-title":"Langmuir"},{"key":"ref_77","doi-asserted-by":"crossref","first-page":"8102","DOI":"10.1021\/acs.jpcb.2c05636","article-title":"Self-Assembly and Micellar Transition in CTAB Solutions Triggered by 1-Octanol","volume":"126","author":"Kumar","year":"2022","journal-title":"J. Phys. Chem. B"},{"key":"ref_78","first-page":"191","article-title":"Molecular Dynamics Simulations of Cetyltrimethylammonium Bromide (CTAB) Micelles and Their Interactions with a Gold Surface in Aqueous Solution","volume":"29","author":"Silva","year":"2018","journal-title":"J. Braz. Chem. Soc."},{"key":"ref_79","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1016\/j.softx.2015.06.001","article-title":"GROMACS: High Performance Molecular Simulations through Multi-Level Parallelism from Laptops to Supercomputers","volume":"1\u20132","author":"Abraham","year":"2015","journal-title":"SoftwareX"},{"key":"ref_80","doi-asserted-by":"crossref","first-page":"9982","DOI":"10.1021\/acs.jpcb.8b06647","article-title":"OPLS Force Field for Choline Chloride-Based Deep Eutectic Solvents","volume":"122","author":"Doherty","year":"2018","journal-title":"J. Phys. Chem. B"},{"key":"ref_81","doi-asserted-by":"crossref","first-page":"11225","DOI":"10.1021\/ja9621760","article-title":"Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids","volume":"118","author":"Jorgensen","year":"1996","journal-title":"J. Am. Chem. Soc."},{"key":"ref_82","doi-asserted-by":"crossref","first-page":"111538","DOI":"10.1016\/j.molliq.2019.111538","article-title":"Influence of Alcohols on the Inter-Ion Interactions in Ionic Liquids: A Molecular Dynamics Study","volume":"294","author":"Figueiredo","year":"2019","journal-title":"J. Mol. Liq."},{"key":"ref_83","doi-asserted-by":"crossref","first-page":"1381","DOI":"10.1039\/C7CP07039J","article-title":"Multiscale Simulations of Ligand Adsorption and Exchange on Gold Nanoparticles","volume":"20","author":"Gao","year":"2018","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_84","unstructured":"Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Barone, V., Mennucci, B., and Petersson, G.A. (2016). Gaussian 16, Gaussian, Inc."},{"key":"ref_85","doi-asserted-by":"crossref","first-page":"2157","DOI":"10.1002\/jcc.21224","article-title":"PACKMOL: A Package for Building Initial Configurations for Molecular Dynamics Simulations","volume":"30","author":"Andrade","year":"2009","journal-title":"J. Comput. Chem."},{"key":"ref_86","doi-asserted-by":"crossref","first-page":"19350","DOI":"10.1021\/acsomega.0c00866","article-title":"Micellization Behavior of Conventional Cationic Surfactants within Glycerol-Based Deep Eutectic Solvent","volume":"5","author":"Banjare","year":"2020","journal-title":"ACS Omega"},{"key":"ref_87","doi-asserted-by":"crossref","first-page":"2934","DOI":"10.1021\/la00060a012","article-title":"Theory of Surfactant Self-Assembly: A Predictive Molecular Thermodynamic Approach","volume":"7","author":"Nagarajan","year":"1991","journal-title":"Langmuir"},{"key":"ref_88","doi-asserted-by":"crossref","first-page":"1463","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H","article-title":"LINCS: A Linear Constraint Solver for Molecular Simulations","volume":"18","author":"Hess","year":"1997","journal-title":"J. Comput. Chem."},{"key":"ref_89","doi-asserted-by":"crossref","first-page":"014101","DOI":"10.1063\/1.2408420","article-title":"Canonical Sampling through Velocity Rescaling","volume":"126","author":"Bussi","year":"2007","journal-title":"J. Chem. Phys."},{"key":"ref_90","doi-asserted-by":"crossref","first-page":"3684","DOI":"10.1063\/1.448118","article-title":"Molecular Dynamics with Coupling to an External Bath","volume":"81","author":"Berendsen","year":"1984","journal-title":"J. Chem. Phys."},{"key":"ref_91","doi-asserted-by":"crossref","first-page":"255","DOI":"10.1080\/00268978400101201","article-title":"A Molecular Dynamics Method for Simulations in the Canonical Ensemble","volume":"52","year":"1984","journal-title":"Mol. Phys."},{"key":"ref_92","doi-asserted-by":"crossref","first-page":"1695","DOI":"10.1103\/PhysRevA.31.1695","article-title":"Canonical Dynamics: Equilibrium Phase-Space Distributions","volume":"31","author":"Hoover","year":"1985","journal-title":"Phys. Rev. A"},{"key":"ref_93","doi-asserted-by":"crossref","first-page":"7182","DOI":"10.1063\/1.328693","article-title":"Polymorphic Transitions in Single Crystals: A New Molecular Dynamics Method","volume":"52","author":"Parrinello","year":"1981","journal-title":"J. Appl. Phys."},{"key":"ref_94","doi-asserted-by":"crossref","first-page":"148","DOI":"10.1016\/0021-9991(74)90010-2","article-title":"Quiet High-Resolution Computer Models of a Plasma","volume":"14","author":"Hockney","year":"1974","journal-title":"J. Comput. Phys."},{"key":"ref_95","doi-asserted-by":"crossref","first-page":"306","DOI":"10.1007\/s008940100045","article-title":"GROMACS 3.0: A Package for Molecular Simulation and Trajectory Analysis","volume":"7","author":"Lindahl","year":"2001","journal-title":"Mol. Model. Annu."},{"key":"ref_96","doi-asserted-by":"crossref","first-page":"5740","DOI":"10.1063\/1.1587119","article-title":"Extremely Precise Free Energy Calculations of Amino Acid Side Chain Analogs: Comparison of Common Molecular Mechanics Force Fields for Proteins","volume":"119","author":"Shirts","year":"2003","journal-title":"J. Chem. Phys."},{"key":"ref_97","doi-asserted-by":"crossref","first-page":"7895","DOI":"10.1021\/acs.jctc.0c00830","article-title":"Automated, Accurate, and Scalable Relative Protein\u2013Ligand Binding Free-Energy Calculations Using Lambda Dynamics","volume":"16","author":"Raman","year":"2020","journal-title":"J. Chem. Theory Comput."},{"key":"ref_98","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1080\/08927022.2016.1227075","article-title":"Solvation Free Energies of Nucleic Acid Bases in Ionic Liquids","volume":"43","author":"Jumbri","year":"2017","journal-title":"Mol. Simul."},{"key":"ref_99","doi-asserted-by":"crossref","first-page":"69","DOI":"10.1016\/j.cplett.2014.08.073","article-title":"Solvation Free Energies in [Bmim]-Based Ionic Liquids: Anion Effect toward Solvation of Amino Acid Side Chain Analogues","volume":"615","author":"Latif","year":"2014","journal-title":"Chem. Phys. Lett."},{"key":"ref_100","doi-asserted-by":"crossref","first-page":"14899","DOI":"10.1039\/C8CP01541D","article-title":"Influence of the Anion on the Properties of Ionic Liquid Mixtures: A Molecular Dynamics Study","volume":"20","author":"Voroshylova","year":"2018","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_101","doi-asserted-by":"crossref","first-page":"10906","DOI":"10.1021\/acs.jpcb.7b08251","article-title":"New Force Field Model for Propylene Glycol: Insight to Local Structure and Dynamics","volume":"121","author":"Ferreira","year":"2017","journal-title":"J. Phys. Chem. B"},{"key":"ref_102","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","article-title":"VMD: Visual Molecular Dynamics","volume":"14","author":"Humphrey","year":"1996","journal-title":"J. Mol. Graph."},{"key":"ref_103","doi-asserted-by":"crossref","first-page":"59","DOI":"10.1016\/j.tca.2011.10.010","article-title":"Densities of Ammonium and Phosphonium Based Deep Eutectic Solvents: Prediction Using Artificial Intelligence and Group Contribution Techniques","volume":"527","author":"Shahbaz","year":"2012","journal-title":"Thermochim. Acta"},{"key":"ref_104","doi-asserted-by":"crossref","first-page":"551","DOI":"10.1016\/j.jtice.2012.01.007","article-title":"Densities and Refractive Indices of the Deep Eutectic Solvents (Choline Chloride+ethylene Glycol or Glycerol) and Their Aqueous Mixtures at the Temperature Ranging from 298.15 to 333.15K","volume":"43","author":"Leron","year":"2012","journal-title":"J. Taiwan Inst. Chem. Eng."},{"key":"ref_105","doi-asserted-by":"crossref","first-page":"4763","DOI":"10.1021\/acs.jced.9b00145","article-title":"Densities, Viscosities, and Electrical Conductivities of Pure Anhydrous Reline and Its Mixtures with Water in the Temperature Range (293.15 to 338.15) K","volume":"64","author":"Agieienko","year":"2019","journal-title":"J. Chem. Eng. Data"},{"key":"ref_106","doi-asserted-by":"crossref","first-page":"21383","DOI":"10.1039\/c1cp22554e","article-title":"Molecular Motion and Ion Diffusion in Choline Chloride Based Deep Eutectic Solvents Studied by 1H Pulsed Field Gradient NMR Spectroscopy","volume":"13","author":"Harris","year":"2011","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_107","doi-asserted-by":"crossref","unstructured":"Du, C., Zhao, B., Chen, X.-B., Birbilis, N., and Yang, H. (2016). Effect of Water Presence on Choline Chloride-2urea Ionic Liquid and Coating Platings from the Hydrated Ionic Liquid. Sci. Rep., 6.","DOI":"10.1038\/srep29225"},{"key":"ref_108","doi-asserted-by":"crossref","first-page":"117717","DOI":"10.1016\/j.molliq.2021.117717","article-title":"Insights on the Water Effect on Deep Eutectic Solvents Properties and Structuring: The Archetypical Case of Choline Chloride + Ethylene Glycol","volume":"344","author":"Rozas","year":"2021","journal-title":"J. Mol. Liq."},{"key":"ref_109","doi-asserted-by":"crossref","first-page":"111978","DOI":"10.1016\/j.molliq.2019.111978","article-title":"Computational and Experimental Study of Propeline: A Choline Chloride Based Deep Eutectic Solvent","volume":"298","author":"Ferreira","year":"2019","journal-title":"J. Mol. Liq."},{"key":"ref_110","doi-asserted-by":"crossref","first-page":"103","DOI":"10.1016\/j.cpc.2004.12.014","article-title":"Quickstep: Fast and Accurate Density Functional Calculations Using a Mixed Gaussian and Plane Waves Approach","volume":"167","author":"VandeVondele","year":"2005","journal-title":"Comput. Phys. Commun."},{"key":"ref_111","doi-asserted-by":"crossref","first-page":"15","DOI":"10.1002\/wcms.1159","article-title":"Cp2k: Atomistic Simulations of Condensed Matter Systems","volume":"4","author":"Hutter","year":"2014","journal-title":"Wiley Interdiscip. Rev. Comput. Mol. Sci."},{"key":"ref_112","doi-asserted-by":"crossref","first-page":"3098","DOI":"10.1103\/PhysRevA.38.3098","article-title":"Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior","volume":"38","author":"Becke","year":"1988","journal-title":"Phys. Rev. A"},{"key":"ref_113","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","article-title":"Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. B"},{"key":"ref_114","doi-asserted-by":"crossref","first-page":"114105","DOI":"10.1063\/1.2770708","article-title":"Gaussian Basis Sets for Accurate Calculations on Molecular Systems in Gas and Condensed Phases","volume":"127","author":"VandeVondele","year":"2007","journal-title":"J. Chem. Phys."},{"key":"ref_115","doi-asserted-by":"crossref","first-page":"10304","DOI":"10.1021\/acs.jpclett.1c02918","article-title":"Optimized Pseudopotentials and Basis Sets for Semiempirical Density Functional Theory for Electrocatalysis Applications","volume":"12","author":"Li","year":"2021","journal-title":"J. Phys. Chem. Lett."},{"key":"ref_116","doi-asserted-by":"crossref","first-page":"1703","DOI":"10.1103\/PhysRevB.54.1703","article-title":"Separable Dual-Space Gaussian Pseudopotentials","volume":"54","author":"Goedecker","year":"1996","journal-title":"Phys. Rev. B"},{"key":"ref_117","doi-asserted-by":"crossref","first-page":"164105","DOI":"10.1063\/5.0005078","article-title":"TRAVIS-A Free Analyzer for Trajectories from Molecular Simulation","volume":"152","author":"Brehm","year":"2020","journal-title":"J. Chem. Phys."},{"key":"ref_118","unstructured":"Abraham, M., Alekseenko, A., Bergh, C., Blau, C., Briand, E., Doijade, M., Fleischmann, S., Gapsys, V., Garg, G., and Gorelov, S. (2023). GROMACS 2023.2 Manual, Zenodo."},{"key":"ref_119","doi-asserted-by":"crossref","first-page":"9148","DOI":"10.1039\/c1sm05708a","article-title":"A Molecular Dynamics Investigation of Structure and Dynamics of SDS and SDBS Micelles","volume":"7","author":"Palazzesi","year":"2011","journal-title":"Soft Matter"},{"key":"ref_120","doi-asserted-by":"crossref","first-page":"99","DOI":"10.1016\/j.colsurfa.2009.10.007","article-title":"A Coarse-Grained Molecular Dynamics Simulation of a Sodium Dodecyl Sulfate Micelle in Aqueous Solution","volume":"352","author":"Jalili","year":"2009","journal-title":"Colloids Surf. Physicochem. Eng. Asp."},{"key":"ref_121","doi-asserted-by":"crossref","first-page":"2418","DOI":"10.1021\/j100402a033","article-title":"Size of Sodium Dodecyl Sulfate Micelle in Concentrated Salt Solutions","volume":"90","author":"Chen","year":"1986","journal-title":"J. Phys. Chem."},{"key":"ref_122","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":"1995","journal-title":"J. Phys. Chem."},{"key":"ref_123","doi-asserted-by":"crossref","first-page":"928","DOI":"10.1103\/PhysRevLett.76.928","article-title":"Effect of Environment on Hydrogen Bond Dynamics in Liquid Water","volume":"76","author":"Luzar","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"ref_124","first-page":"6324","article-title":"Best Practices for Computing Transport Properties 1. Self-Diffusivity and Viscosity from Equilibrium Molecular Dynamics [Article v1.0]","volume":"1","author":"Maginn","year":"2019","journal-title":"Living J. Comput. Mol. Sci."},{"key":"ref_125","doi-asserted-by":"crossref","first-page":"17049","DOI":"10.1021\/jp108274y","article-title":"Internal Dynamics in SDS Micelles: Neutron Scattering Study","volume":"114","author":"Sharma","year":"2010","journal-title":"J. Phys. Chem. B"},{"key":"ref_126","doi-asserted-by":"crossref","first-page":"9007","DOI":"10.1021\/jp304841a","article-title":"Dynamical Features in Cationic Micelles of Varied Chain Length","volume":"116","author":"Sharma","year":"2012","journal-title":"J. Phys. Chem. B"}],"container-title":["Molecules"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1420-3049\/30\/3\/574\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,8]],"date-time":"2025-10-08T10:37:07Z","timestamp":1759919827000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1420-3049\/30\/3\/574"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,1,27]]},"references-count":126,"journal-issue":{"issue":"3","published-online":{"date-parts":[[2025,2]]}},"alternative-id":["molecules30030574"],"URL":"https:\/\/doi.org\/10.3390\/molecules30030574","relation":{},"ISSN":["1420-3049"],"issn-type":[{"value":"1420-3049","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,1,27]]}}}