{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,10]],"date-time":"2026-08-10T12:33:12Z","timestamp":1786365192222,"version":"build-2736575974"},"reference-count":69,"publisher":"American Chemical Society (ACS)","issue":"15","license":[{"start":{"date-parts":[[2026,6,11]],"date-time":"2026-06-11T00:00:00Z","timestamp":1781136000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,6,11]],"date-time":"2026-06-11T00:00:00Z","timestamp":1781136000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,6,11]],"date-time":"2026-06-11T00:00:00Z","timestamp":1781136000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/na","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22373011"],"award-info":[{"award-number":["22373011"]}],"id":[{"id":"10.13039\/na","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,8,10]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Nonionic surfactants have wide applications in industries, biomedical engineering, and other fields. They exhibit complex thermodynamic and interfacial structural behaviors across various length scales. In this study, a transferable coarse-grained force field named the polarizable optimized Morse force field (p-OMFF) for poly(ethylene glycol) (PEG)-type surfactants CnEOm is developed using a Bayesian optimization approach. The accuracy of the p-OMFF in describing the thermodynamic properties of the PEG-type surfactants is evaluated by studying the transfer behaviors of C12EO6 molecules within a three-phase equilibrium system, including micellar aggregation, free dispersion in the aqueous phase, and adsorption at the decane\/water interface. The predicted critical micelle concentration and monolayer pressure isotherm derived from simulated free energy and interfacial tension align well with experimental observations, showing only moderate quantitative differences. Additionally, the model accurately captures detailed interfacial structures of CnEOm surfactants with varying alkyl-chain lengths and EO-chain lengths at the gas\/water interface. This coarse-grained force field can be further applied to explore more complex interfacial phenomena and multicomponent surfactant systems at the molecular level with great efficiency.<\/jats:p>","DOI":"10.1021\/acs.jcim.6c00864","type":"journal-article","created":{"date-parts":[[2026,6,12]],"date-time":"2026-06-12T02:13:36Z","timestamp":1781230416000},"page":"9200-9214","source":"Crossref","is-referenced-by-count":0,"title":["Structural and\nThermodynamic Properties of C\n                    <i>n<\/i>\n                    EO\n                    <i>m<\/i>\n                    Micelles and\nMonolayers Reproduced by a Coarse-Grained Force Field Based on a Polarizable\nWater Model"],"prefix":"10.1021","volume":"66","author":[{"given":"Zhiqing","family":"Zhao","sequence":"first","affiliation":[{"name":"Beijing Normal University , , 19 Xin-Jie-Kou-Wai Street , ,","place":["Beijing, China, 100875"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yi","family":"Dong","sequence":"additional","affiliation":[{"name":"Beijing Normal University , , 19 Xin-Jie-Kou-Wai Street , ,","place":["Beijing, China, 100875"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ming","family":"Ma","sequence":"additional","affiliation":[{"name":"Beijing Normal University , , 19 Xin-Jie-Kou-Wai Street , ,","place":["Beijing, China, 100875"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Li","family":"He","sequence":"additional","affiliation":[{"name":"Beijing Normal University , , 19 Xin-Jie-Kou-Wai Street , ,","place":["Beijing, China, 100875"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Junjie","family":"Song","sequence":"additional","affiliation":[{"name":"Beijing Normal University , , 19 Xin-Jie-Kou-Wai Street , ,","place":["Beijing, China, 100875"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4414-3671","authenticated-orcid":true,"given":"Lianghui","family":"Gao","sequence":"additional","affiliation":[{"name":"Beijing Normal University , , 19 Xin-Jie-Kou-Wai Street , ,","place":["Beijing, China, 100875"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,6,11]]},"reference":[{"issue":"42","key":"2026081008095042900_cit1","doi-asserted-by":"publisher","first-page":"15473","DOI":"10.1021\/acs.iecr.2c01512","article-title":"Mesoscale\nmodeling of micellization and adsorption of surfactants and surfactant-like\npolymers in solution: Challenges and opportunities","volume":"61","author":"Ginzburg","year":"2022","journal-title":"Ind. Eng. Chem. Res."},{"key":"2026081008095042900_cit2","doi-asserted-by":"publisher","DOI":"10.1016\/j.molliq.2023.121335","article-title":"Cationic surfactants:\nA review","volume":"375","author":"Gonc\u0327alves","year":"2023","journal-title":"J. Mol. Liq."},{"key":"2026081008095042900_cit3","doi-asserted-by":"publisher","first-page":"28","DOI":"10.1016\/j.cocis.2019.11.009","article-title":"Structure\u2013activity\nrelationship of cationic surfactants as\nantimicrobial agents","volume":"45","author":"Zhou","year":"2020","journal-title":"Curr. Opin. Colloid Interface\nSci."},{"key":"2026081008095042900_cit4","doi-asserted-by":"publisher","first-page":"93","DOI":"10.1016\/j.powtec.2020.06.033","article-title":"Impact of\nanionic and cationic surfactants interfacial tension on the oil recovery\nenhancement","volume":"373","author":"Pan","year":"2020","journal-title":"Powder Technol."},{"key":"2026081008095042900_cit5","doi-asserted-by":"publisher","first-page":"1264","DOI":"10.1016\/j.petrol.2018.11.002","article-title":"Adsorption\nanalysis of natural anionic\nsurfactant for enhanced oil recovery: The role of mineralogy, salinity,\nalkalinity and nanoparticles","volume":"173","author":"Saxena","year":"2019","journal-title":"J. Pet. Sci. Eng."},{"key":"2026081008095042900_cit6","doi-asserted-by":"publisher","DOI":"10.1016\/j.fuel.2019.116156","article-title":"Mechanism\nstudies on the application of the mixed cationic\/anionic surfactant\nsystems to enhance oil recovery","volume":"258","author":"Jia","year":"2019","journal-title":"Fuel"},{"key":"2026081008095042900_cit7","doi-asserted-by":"publisher","DOI":"10.1016\/j.molliq.2020.112456","article-title":"Adsorption\ncharacteristics of anionic surfactant onto laterite soil\nwith differently charged surfaces and application for cationic dye\nremoval","volume":"301","author":"Pham","year":"2020","journal-title":"J. Mol. Liq."},{"issue":"4","key":"2026081008095042900_cit8","doi-asserted-by":"publisher","first-page":"1025","DOI":"10.1007\/s12182-020-00437-x","article-title":"Gas\/water\nfoams stabilized with a\nnewly developed anionic surfactant for gas mobility control applications","volume":"17","author":"Almobarky","year":"2020","journal-title":"Pet. Sci."},{"issue":"10","key":"2026081008095042900_cit9","doi-asserted-by":"publisher","first-page":"5707","DOI":"10.1007\/s10570-020-03160-3","article-title":"A new approach\nfor the use of anionic surfactants: Nanocellulose modification and\ndevelopment of biodegradable nanocomposites","volume":"27","author":"de Souza","year":"2020","journal-title":"Cellulose"},{"issue":"5","key":"2026081008095042900_cit10","doi-asserted-by":"publisher","first-page":"709","DOI":"10.1002\/jsde.12542","article-title":"Properties\nand applications of amphoteric\nsurfactant: A concise review","volume":"24","author":"Sarkar","year":"2021","journal-title":"J. Surfactants\nDeterg."},{"issue":"3","key":"2026081008095042900_cit11","doi-asserted-by":"publisher","first-page":"242","DOI":"10.1007\/s11706-019-0473-0","article-title":"Progress in synthesis and application of zwitterionic Gemini surfactants","volume":"13","author":"Cheng","year":"2019","journal-title":"Front. Mater. Sci."},{"issue":"43","key":"2026081008095042900_cit12","doi-asserted-by":"publisher","first-page":"9701","DOI":"10.1021\/acs.jpcb.0c06132","article-title":"Model for the simulation\nof the cnem nonionic surfactant family derived from recent experimental\nresults","volume":"124","author":"Johnston","year":"2020","journal-title":"J. Phys. Chem. B"},{"issue":"3","key":"2026081008095042900_cit13","doi-asserted-by":"publisher","DOI":"10.1016\/j.jece.2023.110099","article-title":"Synergistic\neffect\nof binary mixture of anionic nonionic surfactant on inhibiting coal\ndust pollution: Experiment and simulation","volume":"11","author":"Nie","year":"2023","journal-title":"J.\nEnviron. Chem. Eng."},{"key":"2026081008095042900_cit14","doi-asserted-by":"publisher","first-page":"7800","DOI":"10.1016\/j.egyr.2022.05.293","article-title":"Surfactant formulation\nfor green enhanced oil recovery","volume":"8","author":"Al-Ghamdi","year":"2022","journal-title":"Energy Rep."},{"issue":"6","key":"2026081008095042900_cit15","doi-asserted-by":"publisher","first-page":"4011","DOI":"10.1007\/s10570-023-05096-w","article-title":"Comparison of water-based\ndyeing system and alkyl polyglucoside (APG) surfactant-based reverse\nmicellar dyeing system with reactive dyes for cotton","volume":"30","author":"Tang","year":"2023","journal-title":"Cellulose"},{"key":"2026081008095042900_cit16","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijpharm.2022.121633","article-title":"Replacing\nPEG-surfactants in self-emulsifying\ndrug delivery systems: Surfactants with polyhydroxy head groups for\nadvanced cytosolic drug delivery","volume":"618","author":"Friedl","year":"2022","journal-title":"Int. J. Pharm."},{"key":"2026081008095042900_cit17","doi-asserted-by":"publisher","DOI":"10.1016\/j.molliq.2022.120630","article-title":"Investigation on the phase behaviors of aqueous surfactant\ntwo-phase systems containing alkyl polyglucosides (APG) and alkyl\npolyglucoside sulfosuccinate (APGSS)","volume":"368","author":"Zhou","year":"2022","journal-title":"J. Mol.\nLiq."},{"key":"2026081008095042900_cit18","doi-asserted-by":"publisher","first-page":"162","DOI":"10.1016\/j.jcis.2022.08.021","article-title":"Impacts of chain\nand head lengths of nonionic alkyl ethoxylate surfactants on cytotoxicity\nto human corneal and skin cells in agri-spraying processes","volume":"628","author":"Hu","year":"2022","journal-title":"J. Colloid Interface Sci."},{"issue":"14","key":"2026081008095042900_cit19","doi-asserted-by":"publisher","first-page":"4091","DOI":"10.1021\/acs.langmuir.0c03479","article-title":"Wetting\nand drying of aqueous droplets\ncontaining nonionic surfactants CnEm","volume":"37","author":"Shi","year":"2021","journal-title":"Langmuir"},{"key":"2026081008095042900_cit20","doi-asserted-by":"publisher","DOI":"10.1016\/j.cis.2024.103237","article-title":"Experimental\nand simulation-based characterization of surfactant adsorption layers\nat fluid interfaces","volume":"331","author":"Schneck","year":"2024","journal-title":"Adv. Colloid Interface\nSci."},{"issue":"10","key":"2026081008095042900_cit21","doi-asserted-by":"publisher","first-page":"3537","DOI":"10.1021\/acs.langmuir.2c03511","article-title":"Surfactant adsorption\nlayers: Experiments and modeling","volume":"39","author":"Kovalchuk","year":"2023","journal-title":"Langmuir"},{"issue":"19","key":"2026081008095042900_cit22","doi-asserted-by":"publisher","first-page":"8960","DOI":"10.1021\/acs.macromol.1c00896","article-title":"Flower-like micelles\nof polyethylene oxide end-capped with cholesterol","volume":"54","author":"Kangarlou","year":"2021","journal-title":"Macromolecules"},{"key":"2026081008095042900_cit23","doi-asserted-by":"publisher","DOI":"10.1016\/j.cocis.2024.101816","article-title":"Molecular dynamics\nsimulations as support for experimental studies on surfactant interfacial\nlayers","volume":"72","author":"Kanduc\u030c","year":"2024","journal-title":"Curr. Opin. Colloid Interface Sci."},{"issue":"4","key":"2026081008095042900_cit24","doi-asserted-by":"publisher","first-page":"1503","DOI":"10.1021\/acs.jctc.4c00147","article-title":"Introduction to computational and\ntheoretical studies focused on self-assembly and molecular organization","volume":"20","author":"Escobedo","year":"2024","journal-title":"J. Chem. Theory Comput."},{"key":"2026081008095042900_cit25","doi-asserted-by":"publisher","first-page":"1071","DOI":"10.1016\/j.jcis.2024.07.002","article-title":"Determining\ninterfacial tension and critical micelle concentrations of surfactants\nfrom atomistic molecular simulations","volume":"674","author":"Ca\u0301rdenas","year":"2024","journal-title":"J. Colloid\nInterface Sci."},{"issue":"11","key":"2026081008095042900_cit26","doi-asserted-by":"publisher","first-page":"3065","DOI":"10.1007\/s00396-015-3630-8","article-title":"Theoretical\ndescription of 2D-cluster\nformation of nonionic surfactants at the air\/water interface","volume":"293","author":"Vysotsky","year":"2015","journal-title":"Colloid Polym. Sci."},{"issue":"12","key":"2026081008095042900_cit27","doi-asserted-by":"publisher","first-page":"2454","DOI":"10.1039\/b808701f","article-title":"Coarse-grained\nmolecular modeling\nof non-ionic surfactant self-assembly","volume":"4","author":"Shinoda","year":"2008","journal-title":"Soft\nMatter"},{"issue":"3","key":"2026081008095042900_cit28","doi-asserted-by":"publisher","first-page":"1435","DOI":"10.1021\/acs.jctc.5c01989","article-title":"Bayesian optimization of the coarse-grained\nforce field for ions\nand ionic surfactants based on a polarizable water model","volume":"22","author":"Dong","year":"2026","journal-title":"J. Chem. Theory Comput."},{"issue":"4","key":"2026081008095042900_cit29","doi-asserted-by":"publisher","first-page":"1568","DOI":"10.1021\/acs.jctc.3c00223","article-title":"Interface adsorption\nversus bulk micellization of surfactants: Insights from molecular\nsimulations","volume":"20","author":"Kanduc\u030c","year":"2024","journal-title":"J. Chem. Theory Comput."},{"issue":"33","key":"2026081008095042900_cit30","doi-asserted-by":"publisher","first-page":"8319","DOI":"10.1021\/acs.langmuir.7b01073","article-title":"Combined molecular\ndynamics simulation\u2013molecular-thermodynamic theory framework\nfor predicting surface tensions","volume":"33","author":"Sresht","year":"2017","journal-title":"Langmuir"},{"issue":"6","key":"2026081008095042900_cit31","doi-asserted-by":"publisher","first-page":"600","DOI":"10.1021\/acsmaterialsau.3c00032","article-title":"Lipid-based nanoparticles for drug\/gene delivery: An overview of\nthe production techniques and difficulties encountered in their industrial\ndevelopment","volume":"3","author":"Mehta","year":"2023","journal-title":"ACS Mater. Au"},{"key":"2026081008095042900_cit32","doi-asserted-by":"publisher","first-page":"83","DOI":"10.1016\/j.addr.2020.12.014","article-title":"Self-assembled mRNA\nvaccines","volume":"170","author":"Kim","year":"2021","journal-title":"Adv. Drug Delivery Rev."},{"issue":"3","key":"2026081008095042900_cit33","doi-asserted-by":"publisher","first-page":"895","DOI":"10.1021\/acs.macromol.9b02658","article-title":"Hydrophilic stars,\namphiphilic star block copolymers, and miktoarm stars with degradable\npolycarbonate cores","volume":"53","author":"Augustine","year":"2020","journal-title":"Macromolecules"},{"issue":"2","key":"2026081008095042900_cit34","doi-asserted-by":"publisher","first-page":"869","DOI":"10.1016\/j.jfda.2017.09.002","article-title":"In vitro and\nin vivo assessment of delivery of hydrophobic molecules and plasmid\nDNAs with PEO\u2013PPO\u2013PEO polymeric micelles on cornea","volume":"26","author":"Hsiao","year":"2018","journal-title":"J. Food Drug Anal."},{"issue":"11","key":"2026081008095042900_cit35","doi-asserted-by":"publisher","first-page":"2039","DOI":"10.1021\/acs.jpclett.6b00767","article-title":"Transformation from\nglobular to cylindrical mixed micelles through molecular exchange\nthat induces micelle fusion","volume":"7","author":"Jensen","year":"2016","journal-title":"J. Phys. Chem.\nLett."},{"key":"2026081008095042900_cit36","doi-asserted-by":"publisher","first-page":"184","DOI":"10.1016\/j.ejps.2015.12.031","article-title":"Recent advances\nin\npolymeric micelles for anti-cancer drug delivery","volume":"83","author":"Biswas","year":"2016","journal-title":"Eur. J. Pharm. Sci."},{"issue":"6","key":"2026081008095042900_cit37","doi-asserted-by":"publisher","first-page":"1864","DOI":"10.1021\/acs.jctc.2c01151","article-title":"Coarse-grained\nforce field for polyethylene oxide and polyethylene glycol aqueous\nsolutions based on a polarizable water model","volume":"19","author":"Song","year":"2023","journal-title":"J. Chem. Theory Comput."},{"issue":"33","key":"2026081008095042900_cit38","doi-asserted-by":"publisher","first-page":"22232","DOI":"10.1039\/D3CP01839C","article-title":"Structural\nand thermodynamic properties of bulk triglycerides and triglyceride\/water\nmixtures reproduced using a polarizable coarse-grained model","volume":"25","author":"Ma","year":"2023","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"9","key":"2026081008095042900_cit39","doi-asserted-by":"publisher","first-page":"6757","DOI":"10.1039\/D2CP05384E","article-title":"A top-down\nand bottom-up combined strategy for parameterization of coarse-grained\nforce fields for phospholipids","volume":"25","author":"Wan","year":"2023","journal-title":"Phys. Chem.\nChem. Phys."},{"issue":"3","key":"2026081008095042900_cit40","doi-asserted-by":"publisher","first-page":"1956","DOI":"10.1039\/D0CP05503D","article-title":"Development\nof coarse-grained force field for alcohols: An efficient meta-multilinear\ninterpolation parameterization algorithm","volume":"23","author":"Wan","year":"2021","journal-title":"Phys.\nChem. Chem. Phys."},{"issue":"11","key":"2026081008095042900_cit41","doi-asserted-by":"publisher","first-page":"6763","DOI":"10.1039\/D1CP00032B","article-title":"Development of accurate\ncoarse-grained force fields for weakly polar groups by an indirect\nparameterization strategy","volume":"23","author":"Song","year":"2021","journal-title":"Phys. Chem. Chem.\nPhys."},{"issue":"8","key":"2026081008095042900_cit42","doi-asserted-by":"publisher","first-page":"814","DOI":"10.1002\/jcc.26131","article-title":"Development\nof coarse-grained force field by combining multilinear interpolation\ntechnique and simplex algorithm","volume":"41","author":"Wan","year":"2020","journal-title":"J. Comput.\nChem."},{"issue":"7","key":"2026081008095042900_cit43","doi-asserted-by":"publisher","first-page":"845","DOI":"10.1093\/bioinformatics\/btt055","article-title":"GROMACS 4.5: A high-throughput\nand highly parallel open source molecular simulation toolkit","volume":"29","author":"Pronk","year":"2013","journal-title":"Bioinformatics"},{"issue":"3","key":"2026081008095042900_cit44","doi-asserted-by":"publisher","first-page":"435","DOI":"10.1021\/ct700301q","article-title":"GROMACS 4: Algorithms\nfor highly efficient, load-balanced, and scalable molecular simulation","volume":"4","author":"Hess","year":"2008","journal-title":"J. Chem. Theory Comput."},{"issue":"16","key":"2026081008095042900_cit45","doi-asserted-by":"publisher","first-page":"1701","DOI":"10.1002\/jcc.20291","article-title":"GROMACS: Fast, flexible, and free","volume":"26","author":"Van Der Spoel","year":"2005","journal-title":"J. Comput. Chem."},{"issue":"8","key":"2026081008095042900_cit46","doi-asserted-by":"publisher","first-page":"306","DOI":"10.1007\/s008940100045","article-title":"GROMACS 3.0: A package for molecular\nsimulation and trajectory analysis","volume":"7","author":"Lindahl","year":"2001","journal-title":"J. Mol.\nModel."},{"issue":"1\u20133","key":"2026081008095042900_cit47","doi-asserted-by":"publisher","first-page":"43","DOI":"10.1016\/0010-4655(95)00042-E","article-title":"GROMACS - a message-passing parallel\nmolecular-dynamics implementation","volume":"91","author":"Berendsen","year":"1995","journal-title":"Comput. Phys.\nCommun."},{"issue":"W1","key":"2026081008095042900_cit48","doi-asserted-by":"publisher","first-page":"W331","DOI":"10.1093\/nar\/gkx312","article-title":"Ligpargen\nweb server: An automatic OPLS-AA parameter generator for organic ligands","volume":"45","author":"Dodda","year":"2017","journal-title":"Nucleic Acids Res."},{"issue":"19","key":"2026081008095042900_cit49","doi-asserted-by":"publisher","first-page":"6665","DOI":"10.1073\/pnas.0408037102","article-title":"Potential\nenergy functions for atomic-level simulations\nof water and organic and biomolecular systems","volume":"102","author":"Jorgensen","year":"2005","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"issue":"15","key":"2026081008095042900_cit50","doi-asserted-by":"publisher","first-page":"1416","DOI":"10.1002\/jcc.10139","article-title":"An improved\nOPLS-AA force field for carbohydrates","volume":"23","author":"Kony","year":"2002","journal-title":"J. Comput.\nChem."},{"issue":"16","key":"2026081008095042900_cit51","doi-asserted-by":"publisher","first-page":"1955","DOI":"10.1002\/(SICI)1096-987X(199712)18:16&lt;1955::AID-JCC1&gt;3.0.CO;2-L","article-title":"OPLS all-atom\nforce field for carbohydrates","volume":"18","author":"Damm","year":"1997","journal-title":"J. Comput. Chem."},{"issue":"9","key":"2026081008095042900_cit52","doi-asserted-by":"publisher","first-page":"3668","DOI":"10.1063\/1.470043","article-title":"Accuracy\nand efficiency of the particle mesh Ewald method","volume":"103","author":"Petersen","year":"1995","journal-title":"J. Chem. Phys."},{"issue":"7","key":"2026081008095042900_cit53","doi-asserted-by":"publisher","first-page":"3188","DOI":"10.1063\/1.448024","article-title":"New Monte Carlo\nmethod to compute the free energy of\narbitrary solids. Application to the fcc and hcp phases of hard spheres","volume":"81","author":"Frenkel","year":"1984","journal-title":"J. Chem. Phys."},{"issue":"2","key":"2026081008095042900_cit54","doi-asserted-by":"publisher","first-page":"187","DOI":"10.1016\/0021-9991(77)90121-8","article-title":"Non-physical sampling\ndistributions in monte-carlo\nfree-energy estimation - umbrella sampling","volume":"23","author":"Torrie","year":"1977","journal-title":"J. Comput. Phys."},{"issue":"8","key":"2026081008095042900_cit55","doi-asserted-by":"publisher","first-page":"1011","DOI":"10.1002\/jcc.540130812","article-title":"The weighted\nhistogram analysis method for free-energy calculations on biomolecules.\n1. the method","volume":"13","author":"Kumar","year":"1992","journal-title":"J. Comput. Chem."},{"issue":"9","key":"2026081008095042900_cit56","doi-asserted-by":"publisher","first-page":"4078","DOI":"10.1021\/acs.biomac.3c00441","article-title":"Development, validation, and applications\nof nonbonded interaction parameters between coarse-grained amino acid\nand water models","volume":"24","author":"Mohammadi","year":"2023","journal-title":"Biomacromolecules"},{"key":"2026081008095042900_cit57","volume-title":"Thermophysical Properties\nof Chemicals and Hydrocarbons","author":"Yaws","year":"2008"},{"key":"2026081008095042900_cit58","volume-title":"The Yaws Handbook\nof Vapor Pressure: Antoine Coefficients","author":"Yaws","year":"2015"},{"key":"2026081008095042900_cit59","doi-asserted-by":"crossref","DOI":"10.1201\/9781315380476","volume-title":"CRC Handbook of Chemistry\nand Physics","author":"Haynes","year":"2016"},{"issue":"13","key":"2026081008095042900_cit60","doi-asserted-by":"publisher","first-page":"2157","DOI":"10.1002\/jcc.21224","article-title":"PACKMOL: A package\nfor building initial configurations for molecular dynamics simulations","volume":"30","author":"Marti\u0301nez","year":"2009","journal-title":"J. Comput. Chem."},{"issue":"12","key":"2026081008095042900_cit61","doi-asserted-by":"publisher","first-page":"9304","DOI":"10.1021\/la100181d","article-title":"Size and shape of micelles studied\nby means of SANS, PCS, and FCS","volume":"26","author":"Gapin\u0301ski","year":"2010","journal-title":"Langmuir"},{"issue":"13","key":"2026081008095042900_cit62","doi-asserted-by":"publisher","first-page":"7296","DOI":"10.1021\/la900336r","article-title":"Structural properties of \u03b2-dodecylmaltoside and\nC12E6 mixed micelles","volume":"25","author":"Ba\u0308verba\u0308ck","year":"2009","journal-title":"Langmuir"},{"issue":"40","key":"2026081008095042900_cit63","doi-asserted-by":"publisher","first-page":"15477","DOI":"10.1021\/jp0488214","article-title":"Light-scattering characterization\nof the wormlike micelles of hexaoxyethylene dodecyl C12E6 and hexaoxyethylene\ntetradecyl C14E6 ethers in dilute aqueous solution","volume":"108","author":"Yoshimura","year":"2004","journal-title":"J. Phys. Chem. B"},{"key":"2026081008095042900_cit64","doi-asserted-by":"publisher","DOI":"10.1016\/j.molliq.2022.119229","article-title":"An empirical model\nto represent the CMC behavior of aqueous solutions of homologous series\nof nonionic surfactants, related to its chemical constitution","volume":"359","author":"Mousavi","year":"2022","journal-title":"J. Mol. Liq."},{"issue":"1","key":"2026081008095042900_cit65","doi-asserted-by":"publisher","first-page":"287","DOI":"10.1016\/j.jcis.2011.12.002","article-title":"Adsorption\nof non-ionic surfactants\nto the sapphire\/solution interface \u2013 effects of temperature\nand pH","volume":"369","author":"Li","year":"2012","journal-title":"J. Colloid Interface Sci."},{"issue":"4931","key":"2026081008095042900_cit66","doi-asserted-by":"publisher","first-page":"202","DOI":"10.1039\/tf9646000202","article-title":"Thermodynamics of micellization of\nnon-ionic detergents","volume":"60","author":"Corkill","year":"1964","journal-title":"Trans. Faraday Soc."},{"issue":"2","key":"2026081008095042900_cit67","doi-asserted-by":"publisher","first-page":"365","DOI":"10.1021\/la010993u","article-title":"Theoretical and experimental investigation of the equilibrium\noil\u2013water interfacial tensions of solutions containing surfactant\nmixtures","volume":"18","author":"Mulqueen","year":"2002","journal-title":"Langmuir"},{"issue":"1","key":"2026081008095042900_cit68","doi-asserted-by":"publisher","first-page":"235","DOI":"10.1016\/S0021-9797(03)00061-4","article-title":"The structure of\nmixed nonionic surfactant monolayers\nat the air\u2013water interface: The effects of different alkyl\nchain lengths","volume":"262","author":"Penfold","year":"2003","journal-title":"J. Colloid Interface Sci."},{"issue":"2","key":"2026081008095042900_cit69","doi-asserted-by":"publisher","first-page":"223","DOI":"10.1006\/jcis.1998.5418","article-title":"The structure of\nthe mixed nonionic surfactant monolayer of monododecyl triethylene\nglycol and monododecyl octaethylene glycol at the air-water interface","volume":"201","author":"Penfold","year":"1998","journal-title":"J. Colloid Interface Sci."}],"container-title":["Journal of Chemical Information\nand Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.6c00864","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jcisd8\/article-pdf\/66\/15\/9200\/66257697\/acs.jcim.6c00864.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jcisd8\/article-pdf\/66\/15\/9200\/66257697\/acs.jcim.6c00864.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,10]],"date-time":"2026-08-10T12:15:16Z","timestamp":1786364116000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jcisd8\/article\/66\/15\/9200\/5232519\/Structural-and-Thermodynamic-Properties-of-CnEOm"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,6,11]]},"references-count":69,"journal-issue":{"issue":"15","published-online":{"date-parts":[[2026,6,11]]},"published-print":{"date-parts":[[2026,8,10]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.6c00864","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,6,11]]}}}