{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T08:55:03Z","timestamp":1791363303528,"version":"4.3.1"},"reference-count":66,"publisher":"Springer Science and Business Media LLC","issue":"11","license":[{"start":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T00:00:00Z","timestamp":1791331200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T00:00:00Z","timestamp":1791331200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2026,11]]},"DOI":"10.1007\/s00894-026-06977-0","type":"journal-article","created":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T08:41:24Z","timestamp":1791362484000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Molecular dynamics study on surface adsorption of hexyl trimethylammonium bromide, octyl trimethylammonium bromide, sodium hexyl sulfate, and sodium heptyl sulfate"],"prefix":"10.1007","volume":"32","author":[{"given":"Wenyan","family":"Zhang","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hao","family":"Yan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shuyan","family":"Liu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zongde","family":"Chen","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2420-2419","authenticated-orcid":false,"given":"Feiwu","family":"Chen","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chengwen","family":"Chai","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,10,7]]},"reference":[{"key":"6977_CR1","doi-asserted-by":"publisher","first-page":"275","DOI":"10.1007\/s10311-014-0466-2","volume":"12","author":"S Rebello","year":"2014","unstructured":"Rebello S, Asok AK, Mundayoor S, Jisha MS (2014) Surfactants: toxicity, remediation and green surfactants. Environ Chem Lett 12:275\u2013287. https:\/\/doi.org\/10.1007\/s10311-014-0466-2","journal-title":"Environ Chem Lett"},{"key":"6977_CR2","doi-asserted-by":"publisher","first-page":"585","DOI":"10.1146\/annurev-biochem-061516-044847","volume":"86","author":"M Sunde","year":"2017","unstructured":"Sunde M, Pham CLL, Kwan AH (2017) Molecular characteristics and biological functions of surface-active and surfactant proteins. Annu Rev Biochem 86:585\u2013608. https:\/\/doi.org\/10.1146\/annurev-biochem-061516-044847","journal-title":"Annu Rev Biochem"},{"key":"6977_CR3","doi-asserted-by":"publisher","DOI":"10.1016\/j.cis.2022.102634","volume":"303","author":"SMS Hussain","year":"2022","unstructured":"Hussain SMS, Adewunmi AA, Mahboob A, Murtaza M, Zhou X, Kamal MS (2022) Fluorinated surfactants: a review on recent progress on synthesis and oilfield applications. Adv Colloid Interface Sci 303:102634. https:\/\/doi.org\/10.1016\/j.cis.2022.102634","journal-title":"Adv Colloid Interface Sci"},{"key":"6977_CR4","doi-asserted-by":"publisher","DOI":"10.1016\/j.fuel.2021.120459","volume":"293","author":"S Kalam","year":"2021","unstructured":"Kalam S, Abu-Khamsin SA, Kamal MS, Patil S (2021) A review on surfactant retention on rocks: mechanisms, measurements, and influencing factors. Fuel 293:120459. https:\/\/doi.org\/10.1016\/j.fuel.2021.120459","journal-title":"Fuel"},{"key":"6977_CR5","doi-asserted-by":"publisher","first-page":"1081","DOI":"10.1016\/j.colsurfb.2015.11.016","volume":"136","author":"X Ji","year":"2015","unstructured":"Ji X, Shi C, Li N, Wang K, Li Z, Luan Y (2015) Catanionic drug-derivative nano-objects constructed by chlorambucil and its derivative for efficient leukaemia therapy. Colloids Surf B Biointerfaces 136:1081\u20131088. https:\/\/doi.org\/10.1016\/j.colsurfb.2015.11.016","journal-title":"Colloids Surf B Biointerfaces"},{"key":"6977_CR6","doi-asserted-by":"publisher","first-page":"10433","DOI":"10.1039\/c6ra27036k","volume":"7","author":"A Bhadani","year":"2017","unstructured":"Bhadani A, Iwabata K, Sakai K, Koura S, Sakai H, Abe M (2017) Sustainable oleic and stearic acid based biodegradable surfactants. RSC Adv 7:10433\u201310442. https:\/\/doi.org\/10.1039\/c6ra27036k","journal-title":"RSC Adv"},{"key":"6977_CR7","doi-asserted-by":"publisher","first-page":"264","DOI":"10.1016\/j.cclet.2016.09.010","volume":"28","author":"SM Shaban","year":"2017","unstructured":"Shaban SM, Aiad I, El-Sukkary MM, Soliman EA, El-Awady MY (2017) Synthesis of newly cationic surfactant based on dimethylaminopropyl amine and their silver nanoparticles: characterization; surface activity and biological activity. Chin Chem Lett 28:264\u2013273. https:\/\/doi.org\/10.1016\/j.cclet.2016.09.010","journal-title":"Chin Chem Lett"},{"key":"6977_CR8","doi-asserted-by":"publisher","first-page":"9857","DOI":"10.1021\/jo051579s","volume":"70","author":"P Quagliotto","year":"2005","unstructured":"Quagliotto P, Viscardi G, Barolo C, D\u2019Angelo D, Barni E, Compari C, Duce E, Fisicaro E (2005) Synthesis and properties of new glucocationic surfactants: model structures for marking cationic surfactants with carbohydrates. J Org Chem 70:9857\u20139866. https:\/\/doi.org\/10.1021\/jo051579s","journal-title":"J Org Chem"},{"key":"6977_CR9","doi-asserted-by":"publisher","first-page":"56918","DOI":"10.1039\/C4RA07363K","volume":"4","author":"Z Zhao","year":"2014","unstructured":"Zhao Z, Guo X, Jia L, Liu Y (2014) Synthesis and properties of quaternary ammonium surfactants containing a methoxy benzyl substitute. RSC Adv 4:56918\u201356925. https:\/\/doi.org\/10.1039\/C4RA07363K","journal-title":"RSC Adv"},{"key":"6977_CR10","doi-asserted-by":"publisher","first-page":"7495","DOI":"10.1039\/C6SM00704J","volume":"12","author":"L Feng","year":"2016","unstructured":"Feng L, Xu L, Dong S, Hao J (2016) Thermo-reversible capture and release of DNA by zwitterionic surfactants. Soft Matter 12:7495\u20137504. https:\/\/doi.org\/10.1039\/C6SM00704J","journal-title":"Soft Matter"},{"key":"6977_CR11","doi-asserted-by":"publisher","first-page":"4978","DOI":"10.1021\/cr9003743","volume":"110","author":"R Dong","year":"2010","unstructured":"Dong R, Hao J (2010) Complex fluids of poly(oxyethylene) monoalkyl ether nonionic surfactants. Chem Rev 110:4978\u20135022. https:\/\/doi.org\/10.1021\/cr9003743","journal-title":"Chem Rev"},{"key":"6977_CR12","doi-asserted-by":"publisher","first-page":"349","DOI":"10.1016\/0927-7765(94)01143-S","volume":"3","author":"DK Sarker","year":"1995","unstructured":"Sarker DK, Wilde PJ, Clark DC (1995) Competitive adsorption of l-\u03b1-lysophosphatidylcholine\/\u03b2-lactoglobulin mixtures at the interfaces of foams and foam lamellae. Colloids Surf B Biointerfaces 3:349\u2013356. https:\/\/doi.org\/10.1016\/0927-7765(94)01143-S","journal-title":"Colloids Surf B Biointerfaces"},{"key":"6977_CR13","doi-asserted-by":"publisher","first-page":"5315","DOI":"10.1039\/D0CC01332A","volume":"56","author":"Y Liu","year":"2020","unstructured":"Liu Y, Guo Y, Zhang Z, Huang Z, Qi P, Cui J, Song A, Hao J (2020) Multiresponsive wormlike micelles based on pseudo-Gemini surfactants. Chem Commun 56:5315\u20135318. https:\/\/doi.org\/10.1039\/D0CC01332A","journal-title":"Chem Commun"},{"key":"6977_CR14","doi-asserted-by":"publisher","first-page":"819","DOI":"10.1021\/j100314a045","volume":"92","author":"K Watanabe","year":"1988","unstructured":"Watanabe K, Ferrario M, Klein ML (1988) Molecular dynamics study of a sodium octanoate micelle in aqueous solution. J Phys Chem 92:819\u2013821. https:\/\/doi.org\/10.1021\/j100314a045","journal-title":"J Phys Chem"},{"key":"6977_CR15","doi-asserted-by":"publisher","first-page":"2259","DOI":"10.1063\/1.451151","volume":"85","author":"B J\u00f6nsson","year":"1986","unstructured":"J\u00f6nsson B, Edholm O, Teleman O (1986) Molecular dynamics simulations of sodium dodecyl sulfate micelles. J Chem Phys 85:2259\u20132271. https:\/\/doi.org\/10.1063\/1.451151","journal-title":"J Chem Phys"},{"key":"6977_CR16","doi-asserted-by":"publisher","first-page":"4158","DOI":"10.1021\/j100163a073","volume":"95","author":"K Watanabe","year":"1991","unstructured":"Watanabe K, Klein ML (1991) Molecular dynamics studies of ionic surfactant aggregates. J Phys Chem 95:4158\u20134166. https:\/\/doi.org\/10.1021\/j100163a073","journal-title":"J Phys Chem"},{"key":"6977_CR17","doi-asserted-by":"publisher","first-page":"103","DOI":"10.1002\/qua.560380711","volume":"38","author":"J Shelley","year":"1990","unstructured":"Shelley J, Watanabe K, Klein ML (1990) Computer simulation studies of surfactant systems. Int J Quantum Chem 38:103\u2013117. https:\/\/doi.org\/10.1002\/qua.560380711","journal-title":"Int J Quantum Chem"},{"key":"6977_CR18","doi-asserted-by":"publisher","first-page":"3793","DOI":"10.1021\/jp963682m","volume":"101","author":"KJ Schweighofer","year":"1997","unstructured":"Schweighofer KJ, Essmann U, Berkowitz ML (1997) Structure and dynamics of sodium dodecyl sulfate micelles. J Phys Chem B 101:3793\u20133799. https:\/\/doi.org\/10.1021\/jp963682m","journal-title":"J Phys Chem B"},{"key":"6977_CR19","doi-asserted-by":"publisher","first-page":"10775","DOI":"10.1021\/jp972140j","volume":"101","author":"KJ Schweighofer","year":"1997","unstructured":"Schweighofer KJ, Essmann U, Berkowitz ML (1997) Detailed molecular dynamics simulation of surfactant aggregates. J Phys Chem B 101:10775\u201310780. https:\/\/doi.org\/10.1021\/jp972140j","journal-title":"J Phys Chem B"},{"key":"6977_CR20","doi-asserted-by":"publisher","first-page":"5302","DOI":"10.1021\/jp000058h","volume":"104","author":"H Dominguez","year":"2000","unstructured":"Dominguez H, Berkowitz ML (2000) Computer simulations of sodium dodecyl sulfate micelles in water. J Phys Chem B 104:5302\u20135308. https:\/\/doi.org\/10.1021\/jp000058h","journal-title":"J Phys Chem B"},{"key":"6977_CR21","doi-asserted-by":"publisher","first-page":"13736","DOI":"10.1021\/jp107002x","volume":"114","author":"T Cheng","year":"2010","unstructured":"Cheng T, Chen Q, Li F, Sun H (2010) Classic force field for predicting surface tension and interfacial properties of sodium dodecyl sulfate. J Phys Chem B 114:13736\u201313744. https:\/\/doi.org\/10.1021\/jp107002x","journal-title":"J Phys Chem B"},{"key":"6977_CR22","doi-asserted-by":"publisher","first-page":"246","DOI":"10.1016\/j.colsurfa.2019.04.001","volume":"573","author":"E Riccardi","year":"2019","unstructured":"Riccardi E, Tichelkamp T (2019) Calcium ion effects on the water\/oil interface in the presence of anionic surfactants. Colloids Surf A Physicochem Eng Asp 573:246\u2013254. https:\/\/doi.org\/10.1016\/j.colsurfa.2019.04.001","journal-title":"Colloids Surf A Physicochem Eng Asp"},{"key":"6977_CR23","doi-asserted-by":"publisher","first-page":"423","DOI":"10.1016\/j.colsurfa.2015.10.049","volume":"489","author":"C Li","year":"2016","unstructured":"Li C, Zhang T, Ji X, Wang Z, Sun S, Hu S (2016) Interfacial dilational properties and aggregation behavior of zwitterionic gemini surfactants with different spacer lengths. Colloids Surf A Physicochem Eng Asp 489:423\u2013432. https:\/\/doi.org\/10.1016\/j.colsurfa.2015.10.049","journal-title":"Colloids Surf A Physicochem Eng Asp"},{"key":"6977_CR24","doi-asserted-by":"publisher","first-page":"26422","DOI":"10.1039\/C8CP04505D","volume":"20","author":"S Illa-Tuset","year":"2018","unstructured":"Illa-Tuset S, Malaspina DC, Faraudo J (2018) Coarse-grained molecular dynamics simulation of the interface behaviour and self-assembly of CTAB cationic surfactants. J Phys Chem Chem Phys 20:26422\u201326430. https:\/\/doi.org\/10.1039\/C8CP04505D","journal-title":"J Phys Chem Chem Phys"},{"key":"6977_CR25","doi-asserted-by":"publisher","first-page":"2722","DOI":"10.1002\/jcc.26047","volume":"40","author":"K Takeda","year":"2019","unstructured":"Takeda K, Fujimoto K, Yoshii N, Okazaki S (2019) Molecular dynamics study of solubilization of cyclohexane, benzene, and phenol into mixed micelles composed of sodium dodecyl sulfate and octaethylene glycol monododecyl ether. J Comput Chem 40:2722\u20132729. https:\/\/doi.org\/10.1002\/jcc.26047","journal-title":"J Comput Chem"},{"key":"6977_CR26","doi-asserted-by":"publisher","DOI":"10.1016\/j.molliq.2019.111480","volume":"293","author":"K Shalabi","year":"2019","unstructured":"Shalabi K, Helmy AM, El-Askalany AH, Shahba MM (2019) New pyridinium bromide mono-cationic surfactant as corrosion inhibitor for carbon steel during chemical cleaning: experimental and theoretical studies. J Mol Liq 293:111480. https:\/\/doi.org\/10.1016\/j.molliq.2019.111480","journal-title":"J Mol Liq"},{"key":"6977_CR27","doi-asserted-by":"publisher","first-page":"9","DOI":"10.1016\/j.jcis.2020.03.059","volume":"572","author":"G Scanavachi","year":"2020","unstructured":"Scanavachi G, Espinosa YR, Yoneda JS, Rial R, Ruso JM, Itri R (2020) Aggregation features of partially unfolded bovine serum albumin modulated by hydrogenated and fluorinated surfactants: molecular dynamics insights and experimental approaches. J Colloid Interface Sci 572:9\u201321. https:\/\/doi.org\/10.1016\/j.jcis.2020.03.059","journal-title":"J Colloid Interface Sci"},{"key":"6977_CR28","doi-asserted-by":"publisher","first-page":"963","DOI":"10.1021\/ct050019y","volume":"1","author":"J Chanda","year":"2005","unstructured":"Chanda J, Bandyopadhyay S (2005) Molecular dynamics study of a surfactant monolayer adsorbed at the air\/water interface. J Chem Theory Comput 1:963\u2013971. https:\/\/doi.org\/10.1021\/ct050019y","journal-title":"J Chem Theory Comput"},{"key":"6977_CR29","doi-asserted-by":"publisher","first-page":"23482","DOI":"10.1021\/jp063205o","volume":"110","author":"J Chanda","year":"2006","unstructured":"Chanda J, Bandyopadhyay S (2006) Molecular dynamics study of surfactant monolayers adsorbed at the oil\/water and air\/water interfaces. J Phys Chem B 110:23482\u201323488. https:\/\/doi.org\/10.1021\/jp063205o","journal-title":"J Phys Chem B"},{"key":"6977_CR30","doi-asserted-by":"publisher","first-page":"16660","DOI":"10.1021\/acs.jpcc.9b02553","volume":"123","author":"G Hantal","year":"2019","unstructured":"Hantal G, Sega M, Horvai G, Jedlovszky P (2019) Contribution of different molecules and moieties to the surface tension in aqueous surfactant solutions. J Phys Chem C 123:16660\u201316670. https:\/\/doi.org\/10.1021\/acs.jpcc.9b02553","journal-title":"J Phys Chem C"},{"key":"6977_CR31","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1080\/01932691.2022.2056481","volume":"43","author":"L Cai","year":"2022","unstructured":"Cai L, Chang Z, Dang H, Ma S, Liu W, Hassane MA, Wei D (2022) Effects of interfacial molar ratios of anionic\/cationic surfactant mixtures on properties at the gas-liquid interface: a molecular dynamics study. J Dispers Sci Technol 43:1\u201311. https:\/\/doi.org\/10.1080\/01932691.2022.2056481","journal-title":"J Dispers Sci Technol"},{"key":"6977_CR32","doi-asserted-by":"publisher","first-page":"7671","DOI":"10.1021\/jp801922b","volume":"112","author":"D Yan","year":"2008","unstructured":"Yan D, Lu J, Wei M, Li H, Ma J, Li F, Evans DG, Duan X (2008) In situ polymerization of the 4-vinylbenzenesulfonic anion in Ni\u2212Al\u2212layered double hydroxide and its molecular dynamic simulation. J Phys Chem A 112:7671\u20137681. https:\/\/doi.org\/10.1021\/jp801922b","journal-title":"J Phys Chem A"},{"key":"6977_CR33","doi-asserted-by":"publisher","first-page":"1499","DOI":"10.3866\/PKU.WHXB201506191","volume":"31","author":"F Chen","year":"2015","unstructured":"Chen F, Lu T, Wu Z (2015) Surface adsorption of a solution at equilibrium. Acta Phys.-Chim. Sin 31:1499\u20131503. https:\/\/doi.org\/10.3866\/PKU.WHXB201506191","journal-title":"Sin"},{"key":"6977_CR34","doi-asserted-by":"publisher","first-page":"438","DOI":"10.1016\/j.cplett.2017.08.018","volume":"685","author":"F Chen","year":"2017","unstructured":"Chen F, Ren Q (2017) Novel surface adsorption behavior of liquid at the air-liquid interface. Chem Phys Lett 685:438\u2013441. https:\/\/doi.org\/10.1016\/j.cplett.2017.08.018","journal-title":"Chem Phys Lett"},{"key":"6977_CR35","doi-asserted-by":"publisher","first-page":"1203","DOI":"10.1021\/acs.langmuir.3c02517","volume":"40","author":"K Teng","year":"2024","unstructured":"Teng K, Yao Y, Chen F (2024) Studies on the surface adsorption of binary molten salts. Langmuir 40:1203\u20131212. https:\/\/doi.org\/10.1021\/acs.langmuir.3c02517","journal-title":"Langmuir"},{"key":"6977_CR36","doi-asserted-by":"publisher","DOI":"10.1016\/j.molliq.2024.124025","volume":"396","author":"B Yuan","year":"2024","unstructured":"Yuan B, Zhang W, Ren Q, Chen F (2024) Molecular dynamics study on the anomalous behavior of phase transition heats of alcohols at vapor\u2013liquid interface. J Mol Liq 396:124025. https:\/\/doi.org\/10.1016\/j.molliq.2024.124025","journal-title":"J Mol Liq"},{"key":"6977_CR37","doi-asserted-by":"publisher","first-page":"7659","DOI":"10.1021\/acs.langmuir.4c05338","volume":"41","author":"B Yuan","year":"2025","unstructured":"Yuan B, Chen F (2025) Molecular dynamics study on the heat of phase transition of chloroacetate from the bulk to the surface phases. Langmuir 41:7659\u20137668. https:\/\/doi.org\/10.1021\/acs.langmuir.4c05338","journal-title":"Langmuir"},{"key":"6977_CR38","doi-asserted-by":"publisher","DOI":"10.1016\/j.colsurfa.2024.134914","volume":"701","author":"F Wang","year":"2024","unstructured":"Wang F, Yuan B, Zhang W, Chen F (2024) Characteristic nano thicknesses of pure heptane and hexadecane liquids: the boundary between the microscopic and macroscopic liquid worlds. Colloids Surf A Physicochem Eng Asp 701:134914. https:\/\/doi.org\/10.1016\/j.colsurfa.2024.134914","journal-title":"Colloids Surf A Physicochem Eng Asp"},{"key":"6977_CR39","doi-asserted-by":"publisher","first-page":"15076","DOI":"10.1039\/D0CC06202B","volume":"56","author":"Q Ren","year":"2020","unstructured":"Ren Q, Chen F (2020) Quantitative description of surface adsorption of surfactant in aqueous solution without the Gibbs equation. Chem Commun (Camb) 56:15076\u201315079. https:\/\/doi.org\/10.1039\/D0CC06202B","journal-title":"Chem Commun (Camb)"},{"key":"6977_CR40","doi-asserted-by":"publisher","first-page":"1247","DOI":"10.1039\/F29747001247","volume":"70","author":"J Rassing","year":"1974","unstructured":"Rassing J, Sams PJ, Wyn-Jones E (1974) Kinetics of micellization from ultrasonic relaxation studies. J Chem Soc Faraday Trans 2 70:1247\u20131256. https:\/\/doi.org\/10.1039\/F29747001247","journal-title":"J Chem Soc Faraday Trans 2"},{"key":"6977_CR41","doi-asserted-by":"publisher","unstructured":"Bekker H, Berendsen HJC, Dijkstra EJ, Achterop S, van Drunen R, van der Spoel D, Sijbers A, Keegstra H, Renardus MKR (1993) GROMACS: A parallel computer for molecular dynamics simulations. In: Proceedings of the 4th International Conference on Computational Physics (PC\u201992). World Scientific, Singapore, pp 252\u2013256. https:\/\/doi.org\/10.1021\/ma980387e","DOI":"10.1021\/ma980387e"},{"key":"6977_CR42","doi-asserted-by":"publisher","first-page":"43","DOI":"10.1016\/0010-4655(95)00042-E","volume":"91","author":"HJC Berendsen","year":"1995","unstructured":"Berendsen HJC, van der Spoel D, van Drunen R (1995) GROMACS: a message-passing parallel molecular dynamics implementation. Comput Phys Commun 91:43\u201356. https:\/\/doi.org\/10.1016\/0010-4655(95)00042-E","journal-title":"Comput Phys Commun"},{"key":"6977_CR43","doi-asserted-by":"publisher","first-page":"1157","DOI":"10.1002\/jcc.20035","volume":"25","author":"J Wang","year":"2004","unstructured":"Wang J, Wolf RM, Caldwell JW, Kollman PA, Case DA (2004) Development and testing of a general amber force field. J Comput Chem 25:1157\u20131174. https:\/\/doi.org\/10.1002\/jcc.20035","journal-title":"J Comput Chem"},{"key":"6977_CR44","doi-asserted-by":"publisher","first-page":"5882","DOI":"10.1021\/acs.jpcb.5b00689","volume":"119","author":"KG Sprenger","year":"2015","unstructured":"Sprenger KG, Jaeger VWJ, Pfaendtner J (2015) The general AMBER force field (GAFF) can accurately predict thermodynamic and transport properties of many ionic liquids. J Phys Chem B 119:5882\u20135895. https:\/\/doi.org\/10.1021\/acs.jpcb.5b00689","journal-title":"J Phys Chem B"},{"key":"6977_CR45","doi-asserted-by":"publisher","DOI":"10.1186\/1756-0500-5-367","volume":"5","author":"AW Sousa da Silva","year":"2012","unstructured":"Sousa da Silva AW, Vranken WF (2012) ACPYPE\u2014antechamber PYthon parser interface. BMC Res Notes 5:367. https:\/\/doi.org\/10.1186\/1756-0500-5-367","journal-title":"BMC Res Notes"},{"key":"6977_CR46","doi-asserted-by":"publisher","first-page":"1623","DOI":"10.1002\/jcc.10128","volume":"23","author":"A Jakalian","year":"2002","unstructured":"Jakalian A, Jack DB, Bayly CI (2002) Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation. J Comput Chem 23:1623\u20131641. https:\/\/doi.org\/10.1002\/jcc.10128","journal-title":"J Comput Chem"},{"key":"6977_CR47","doi-asserted-by":"publisher","first-page":"43","DOI":"10.1016\/j.fluid.2009.11.023","volume":"290","author":"EA Ploetz","year":"2010","unstructured":"Ploetz EA, Bentenitis N, Smith PE (2010) Developing force fields from the microscopic structure of solutions. Fluid Phase Equilib 290:43\u201347. https:\/\/doi.org\/10.1016\/j.fluid.2009.11.023","journal-title":"Fluid Phase Equilib"},{"key":"6977_CR48","doi-asserted-by":"publisher","first-page":"2964","DOI":"10.1021\/acs.jctc.1c00075","volume":"17","author":"EA Ploetz","year":"2021","unstructured":"Ploetz EA, Karunaweera S, Bentenitis N, Chen F, Dai S, Gee MB, Jiao Y, Kang M, Kariyawasam NL, Naleem N, Weerasinghe S, Smith PE (2021) Kirkwood\u2013Buff-derived force field for peptides and proteins: philosophy and development of KBFF20. J Chem Theory Comput 17:2964\u20132990. https:\/\/doi.org\/10.1021\/acs.jctc.1c00075","journal-title":"J Chem Theory Comput"},{"key":"6977_CR49","doi-asserted-by":"publisher","first-page":"2991","DOI":"10.1021\/acs.jctc.1c00076","volume":"17","author":"EA Ploetz","year":"2021","unstructured":"Ploetz EA, Karunaweera S, Smith PE (2021) Kirkwood\u2013Buff-derived force field for peptides and proteins: applications of KBFF20. J Chem Theory Comput 17:2991\u20133009. https:\/\/doi.org\/10.1021\/acs.jctc.1c00076","journal-title":"J Chem Theory Comput"},{"key":"6977_CR50","doi-asserted-by":"publisher","DOI":"10.1016\/j.molliq.2021.117865","volume":"346","author":"J Zhou","year":"2022","unstructured":"Zhou J, Ranjith PG (2022) Insights into interfacial behaviours of surfactant and polymer: a molecular dynamics simulation. J Mol Liq 346:117865. https:\/\/doi.org\/10.1016\/j.molliq.2021.117865","journal-title":"J Mol Liq"},{"key":"6977_CR51","unstructured":"Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR et al (2013) Gaussian 09, Revision D.01. Gaussian Inc., Wallingford, CT"},{"key":"6977_CR52","doi-asserted-by":"publisher","first-page":"889","DOI":"10.1021\/je060486k","volume":"52","author":"D G\u00f3mez-D\u00edaz","year":"2007","unstructured":"G\u00f3mez-D\u00edaz D, Navaza JM, Sanjurjo B (2007) Density, kinematic viscosity, speed of sound, and surface tension of hexyl, octyl, and decyl trimethyl ammonium bromide aqueous solutions. J Chem Eng Data 52:889\u2013891. https:\/\/doi.org\/10.1021\/je060486k","journal-title":"J Chem Eng Data"},{"key":"6977_CR53","doi-asserted-by":"publisher","DOI":"10.1063\/1.2408420","volume":"126","author":"G Bussi","year":"2007","unstructured":"Bussi G, Donadio D, Parrinello M (2007) Canonical sampling through velocity rescaling. J Chem Phys 126:014101. https:\/\/doi.org\/10.1063\/1.2408420","journal-title":"J Chem Phys"},{"key":"6977_CR54","doi-asserted-by":"publisher","first-page":"8577","DOI":"10.1063\/1.470117","volume":"103","author":"U Essmann","year":"1995","unstructured":"Essmann U, Perera L, Berkowitz ML, Darden T, Lee H, Pedersen LG (1995) A smooth particle mesh Ewald method. J Chem Phys 103:8577\u20138593. https:\/\/doi.org\/10.1063\/1.470117","journal-title":"J Chem Phys"},{"key":"6977_CR55","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","volume":"14","author":"W Humphrey","year":"1996","unstructured":"Humphrey W, Dalke A, Schulten K (1996) VMD: visual molecular dynamics. J Mol Graph 14:33\u201338. https:\/\/doi.org\/10.1016\/0263-7855(96)00018-5","journal-title":"J Mol Graph"},{"key":"6977_CR56","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevE.67.011603","volume":"67","author":"JL Rivera","year":"2003","unstructured":"Rivera JL, McCabe C (2003) Molecular simulations of liquid-liquid interfacial properties: water\u2013n-alkane and water-methanol\u2013n-alkane systems. Phys Rev E Stat Nonlin Soft Matter Phys 67:011603. https:\/\/doi.org\/10.1103\/PhysRevE.67.011603","journal-title":"Phys Rev E Stat Nonlin Soft Matter Phys"},{"key":"6977_CR57","doi-asserted-by":"publisher","first-page":"3195","DOI":"10.1021\/acs.jpcb.0c00278","volume":"124","author":"M Peng","year":"2020","unstructured":"Peng M, Duignan TT, Zhao XS, Nguyen AV (2020) Surface potential explained: a surfactant adsorption model incorporating realistic layer thickness. J Phys Chem B 124:3195\u20133205. https:\/\/doi.org\/10.1021\/acs.jpcb.0c00278","journal-title":"J Phys Chem B"},{"key":"6977_CR58","doi-asserted-by":"publisher","first-page":"3474","DOI":"10.1021\/la960980x","volume":"13","author":"V Bergeron","year":"1997","unstructured":"Bergeron V (1997) Disjoining pressures and film stability of alkyltrimethylammonium bromide foam films. Langmuir 13:3474\u20133482. https:\/\/doi.org\/10.1021\/la960980x","journal-title":"Langmuir"},{"key":"6977_CR59","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.colsurfa.2006.03.055","volume":"289","author":"S Yuan","year":"2006","unstructured":"Yuan S, Ma L, Zhang X, Zheng L (2006) Molecular dynamics studies on monolayer of cetyltrimethylammonium bromide surfactant formed at the air\/water interface. Colloids Surf A Physicochem Eng Asp 289:1\u20139. https:\/\/doi.org\/10.1016\/j.colsurfa.2006.03.055","journal-title":"Colloids Surf A Physicochem Eng Asp"},{"key":"6977_CR60","doi-asserted-by":"publisher","first-page":"2682","DOI":"10.1021\/la047773b","volume":"21","author":"T Yoshimura","year":"2005","unstructured":"Yoshimura T, Nyuta K, Esumi K (2005) Zwitterionic heterogemini surfactants containing ammonium and carboxylate headgroups. 1. Adsorption and micellization. Langmuir 21:2682\u20132688. https:\/\/doi.org\/10.1021\/la047773b","journal-title":"Langmuir"},{"key":"6977_CR61","doi-asserted-by":"publisher","first-page":"11519","DOI":"10.1021\/j100095a037","volume":"98","author":"JR Lu","year":"1994","unstructured":"Lu JR, Hromadova M, Simister EA, Thomas RK, Penfold J (1994) Neutron reflection from hexadecyltrimethylammonium bromide adsorbed at the air\/liquid interface: the variation of the hydrocarbon chain distribution with surface concentration. J Phys Chem 98:11519\u201311526. https:\/\/doi.org\/10.1021\/j100095a037","journal-title":"J Phys Chem"},{"key":"6977_CR62","doi-asserted-by":"publisher","first-page":"143","DOI":"10.1016\/S0001-8686(99)00027-6","volume":"84","author":"JR Lu","year":"2000","unstructured":"Lu JR, Thomas RK (2000) Neutron reflection studies of surfactant layers at interfaces. Adv Colloid Interface Sci 84:143\u2013304. https:\/\/doi.org\/10.1016\/S0001-8686(99)00027-6","journal-title":"Adv Colloid Interface Sci"},{"key":"6977_CR63","doi-asserted-by":"publisher","first-page":"121","DOI":"10.1016\/j.colsurfa.2003.12.019","volume":"235","author":"HU Kim","year":"2004","unstructured":"Kim HU, Lim KH (2004) A model on the temperature dependence of critical micelle concentration. Colloids Surf A Physicochem Eng Asp 235:121\u2013128. https:\/\/doi.org\/10.1016\/j.colsurfa.2003.12.019","journal-title":"Colloids Surf A Physicochem Eng Asp"},{"key":"6977_CR64","doi-asserted-by":"publisher","first-page":"96","DOI":"10.1021\/la00025a015","volume":"9","author":"N Muller","year":"1993","unstructured":"Muller N (1993) A model for the hydrophobic effect. Langmuir 9:96\u2013100. https:\/\/doi.org\/10.1021\/la00025a015","journal-title":"Langmuir"},{"key":"6977_CR65","doi-asserted-by":"publisher","first-page":"5921","DOI":"10.1021\/j100378a058","volume":"94","author":"DD Miller","year":"1990","unstructured":"Miller DD, Magid LJ, Evans DF (1990) Fluorescence quenching in double-chained surfactants. 2. Experimental results. J Phys Chem 94:5921\u20135930. https:\/\/doi.org\/10.1021\/j100378a058","journal-title":"J Phys Chem"},{"key":"6977_CR66","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1002\/9780470661345.smc042","volume-title":"Supramolecular chemistry: from molecules to nanomaterials","author":"LS Romsted","year":"2012","unstructured":"Romsted LS (2012) Micellization and microemulsions. Supramolecular chemistry: from molecules to nanomaterials. Wiley, Hoboken, NJ, pp 1\u201323. https:\/\/doi.org\/10.1002\/9780470661345.smc042"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-026-06977-0.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-026-06977-0","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-026-06977-0.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T08:41:26Z","timestamp":1791362486000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s00894-026-06977-0"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,10,7]]},"references-count":66,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2026,11]]}},"alternative-id":["6977"],"URL":"https:\/\/doi.org\/10.1007\/s00894-026-06977-0","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,10,7]]},"assertion":[{"value":"16 June 2026","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"28 September 2026","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"7 October 2026","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"The authors declare no competing interests.","order":1,"name":"Ethics","label":"Conflict of interest","group":{"name":"EthicsHeading","label":"Declarations"}}],"article-number":"400"}}