Prediction of Surfactants’ Properties using Multiscale Molecular Modeling Tools: A Review
Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles, 67 6 (2012) 969-982
Published online: 2013-01-30
Articles citing this article
The Citing articles tool gives a list of articles citing the current article.
The citing articles come from EDP Sciences database, as well as other publishers participating in CrossRef Cited-by Linking Program. You can set up your personal account to receive an email alert each time this article is cited by a new article (see the menu on the right-hand side of the abstract page).
Cited article:
This article has been cited by the following article(s):
Impact of Molecular Features on the Interfacial Behaviors of Fluorine-Free Firefighting Foam Surfactants
Kyle I. Williamson, Timothy Schutt, Manoj K. Shukla, Katherine M. Hinnant, Loren C. Brown and Ramagopal AnanthLangmuir 42 (5) 3888 (2026)
https://doi.org/10.1021/acs.langmuir.5c05095
Impact of cationic reagent structure on the performance of combined collectors in spodumene-feldspar flotation system
Ying Zhang, Yuhua Wang, Ning Sun, Haiqiang Feng, Yu Li and Man CuiMinerals Engineering 230 109427 (2025)
https://doi.org/10.1016/j.mineng.2025.109427
Predicting the surface tension of mixed surfactant systems through theory and machine learning
Dihao Qing, Zhengyang Lu, Linxi Hou, Wei Dai, Jianquan Hong and Xin GeColloids and Surfaces A: Physicochemical and Engineering Aspects 727 138427 (2025)
https://doi.org/10.1016/j.colsurfa.2025.138427
Advancements in Molecular Simulations of Chemical Enhanced Oil Recovery Processes: A Review
Nanji Hadia, Abhishek Kumar Gupta and Himanshu ChoksiEnergy & Fuels 39 (49) 22914 (2025)
https://doi.org/10.1021/acs.energyfuels.5c03799
A Coarse-Grained Model Describing the Critical Micelle Concentration of Perfluoroalkyl Surfactants in Ionic Aqueous Phase
Eddy Barraud, Christine Dalmazzone, Aurélie Mouret, Theodorus De Bruin, Benoit Creton, David Pasquier, Véronique Lachet and Carlos Nieto-DraghiLangmuir 41 (11) 7272 (2025)
https://doi.org/10.1021/acs.langmuir.4c04293
Prediction of critical micelle concentration for per- and polyfluoroalkyl substances
B. Creton, E. Barraud and C. Nieto-DraghiSAR and QSAR in Environmental Research 35 (4) 309 (2024)
https://doi.org/10.1080/1062936X.2024.2337011
Review of the Interfacial Structure and Properties of Surfactants in Petroleum Production and Geological Storage Systems from a Molecular Scale Perspective
Jihui Jia, Shu Yang, Jingwei Li, Yunfeng Liang, Rongjuan Li, Takeshi Tsuji, Ben Niu and Bo PengMolecules 29 (13) 3230 (2024)
https://doi.org/10.3390/molecules29133230
Critical review of microemulsion phase behavior models: benefits, research gaps, industrial challenges, and roadmap
Hadi Saboorian-Jooybari and Zhangxin ChenJournal of Industrial and Engineering Chemistry 129 1 (2024)
https://doi.org/10.1016/j.jiec.2023.07.051
Molecular dynamics study on BS12/SDS stabilized CO2 foam: Evaluation of surfactant monolayer structure and interfacial properties
Jingwei Li, Bo Peng, Xiaofeng Li and Dan LuoColloids and Surfaces A: Physicochemical and Engineering Aspects 681 132726 (2024)
https://doi.org/10.1016/j.colsurfa.2023.132726
Foaming behavior of sugar-based surfactants: influence of molecular structure and anticipation from surface properties
Rémy Bois, Isabelle Pezron, Patricia Rotureau, et al.Journal of Dispersion Science and Technology 44 (5) 840 (2023)
https://doi.org/10.1080/01932691.2021.1974877
Effects of interfacial molar ratios of anionic/cationic surfactant mixtures on properties at the gas-liquid interface: a molecular dynamics study
Linghong Cai, Zhidong Chang, Hui Dang, Sihang Ma, Wenjun Liu, Mahamat Abderamane Hassane and Daixiang WeiJournal of Dispersion Science and Technology 44 (11) 2023 (2023)
https://doi.org/10.1080/01932691.2022.2056481
Current Practices and Continuing Needs in Thermophysical Properties for the Chemical Industry
Sumnesh Gupta, J. Richard Elliott, Andrzej Anderko, et al.Industrial & Engineering Chemistry Research 62 (8) 3394 (2023)
https://doi.org/10.1021/acs.iecr.2c03153
Machine learning hybrid approach for the prediction of surface tension profiles of hydrocarbon surfactants in aqueous solution
Dale Seddon, Erich A. Müller and João T. CabralJournal of Colloid and Interface Science 625 328 (2022)
https://doi.org/10.1016/j.jcis.2022.06.034
(2022)
https://doi.org/10.4043/31441-MS
(2022)
https://doi.org/10.2118/211235-MS
Water effect in the reverse micellar formation of docusate sodium. A coarse-grained molecular dynamics approach
Areeb Siddiqi and Carmelo HerdesFluid Phase Equilibria 559 113469 (2022)
https://doi.org/10.1016/j.fluid.2022.113469
Interdisciplinary Overview of Lipopeptide and Protein-Containing Biosurfactants
Régis Antonioli Júnior, Joice de Faria Poloni, Éderson Sales Moreira Pinto and Márcio DornGenes 14 (1) 76 (2022)
https://doi.org/10.3390/genes14010076
Molecular Dynamics Study on Performance of Olefin Sulfonate at the Decane–Water Interface: Effect of Molecular Architecture
Jihui Jia, Jingwei Li, Yunfeng Liang and Bo PengFuel 308 122013 (2022)
https://doi.org/10.1016/j.fuel.2021.122013
Surfactants and Detergents - Updates and New Insights
Vai Yee Hon and Ismail B.M. SaaidSurfactants and Detergents - Updates and New Insights (2022)
https://doi.org/10.5772/intechopen.101482
Prediction of Micellar Thermodynamics of Nonionic Surfactants Based on the Square Gradient Theory
Nicolás Carro and Andrés MejíaLangmuir 38 (48) 14527 (2022)
https://doi.org/10.1021/acs.langmuir.2c00830
Experimental and Mesoscopic Modeling Study of Water/Crude Oil Interfacial Tension
David Steinmetz, Kevin R. Arriola González, Rafael Lugo, et al.Energy & Fuels 35 (15) 11858 (2021)
https://doi.org/10.1021/acs.energyfuels.1c00834
QSPR for predicting the hydrophile-lipophile balance (HLB) of non-ionic surfactants
Jiaqi Wu, Fangyou Yan, Qingzhu Jia and Qiang WangColloids and Surfaces A: Physicochemical and Engineering Aspects 611 125812 (2021)
https://doi.org/10.1016/j.colsurfa.2020.125812
Self-assembly, interfacial properties, interactions with macromolecules and molecular modelling and simulation of microbial bio-based amphiphiles (biosurfactants). A tutorial review
Niki Baccile, Chloé Seyrig, Alexandre Poirier, et al.Green Chemistry 23 (11) 3842 (2021)
https://doi.org/10.1039/D1GC00097G
Novel green surfactant made from L-aspartic acid as enhancer of oil production from sandstone reservoirs: Wettability, IFT, microfluidic, and core flooding assessments
Masoud Deljooei, Ghasem Zargar, Vahid Nooripoor, Mohammad Ali Takassi and Ali EsfandiarianJournal of Molecular Liquids 323 115037 (2021)
https://doi.org/10.1016/j.molliq.2020.115037
A review study on new aspects of biodemulsifiers: Production, features and their application in wastewater treatment
Lei Yao, Abdellatif Selmi and Hossein EsmaeiliChemosphere 284 131364 (2021)
https://doi.org/10.1016/j.chemosphere.2021.131364
Enabling intensification of multiphase chemical processes with additive manufacturing
Robert E. McMillin, Adam R. Luxon and James K. FerriAdvances in Colloid and Interface Science 285 102294 (2020)
https://doi.org/10.1016/j.cis.2020.102294
Equivalent alkane carbon number of crude oils: A predictive model based on machine learning
Benoit Creton, Isabelle Lévêque and Fanny OukhemanouOil & Gas Science and Technology – Revue d’IFP Energies nouvelles 74 30 (2019)
https://doi.org/10.2516/ogst/2019002
Trends in Modeling, Design, and Optimization of Multiphase Systems in Minerals Processing
Luis Cisternas, Freddy Lucay and Yesica BoteroMinerals 10 (1) 22 (2019)
https://doi.org/10.3390/min10010022
Norm descriptors for predicting the hydrophile-lipophile balance (HLB) and critical micelle concentration (CMC) of anionic surfactants
Yajuan Shi, Fangyou Yan, Qingzhu Jia and Qiang WangColloids and Surfaces A: Physicochemical and Engineering Aspects 583 123967 (2019)
https://doi.org/10.1016/j.colsurfa.2019.123967
Simulations of Interfacial Tension of Liquid–Liquid Ternary Mixtures Using Optimized Parametrization for Coarse-Grained Models
David Steinmetz, Benoit Creton, Véronique Lachet, Bernard Rousseau and Carlos Nieto-DraghiJournal of Chemical Theory and Computation 14 (8) 4438 (2018)
https://doi.org/10.1021/acs.jctc.8b00357
Prediction of aliphatic and aromatic oil-water interfacial tension at temperatures >100 °C using COSMO-RS
M.P. Andersson, F. Eckert, J. Reinisch and A. KlamtFluid Phase Equilibria 476 25 (2018)
https://doi.org/10.1016/j.fluid.2017.06.005
Solvents induce phase separation for fabrication of Janus hybrid nanoparticles: A dissipative particle dynamics simulation
Yixuan Du, Xiaowei Zhang and Yunbo LiComputational Materials Science 141 221 (2018)
https://doi.org/10.1016/j.commatsci.2017.09.038
On the prediction of critical micelle concentration for sugar-based non-ionic surfactants
Alireza Baghban, Jafar Sasanipour, Mohsen Sarafbidabad, Amin Piri and Razieh RazaviChemistry and Physics of Lipids 214 46 (2018)
https://doi.org/10.1016/j.chemphyslip.2018.05.008
Another look at the interfacial interaction parameter
Lasse Makkonen and Juha KurkelaJournal of Colloid and Interface Science 529 243 (2018)
https://doi.org/10.1016/j.jcis.2018.06.015
The spherical droplet model extended: The relation between surfactant packing and aggregate composition
D. Morales, J. Miras and M. HomsColloids and Surfaces A: Physicochemical and Engineering Aspects 555 111 (2018)
https://doi.org/10.1016/j.colsurfa.2018.05.026
Dissipative particle dynamics (DPD) study of the interfacial tension for alkane/water systems by using COSMO-RS to calculate interaction parameters
Hassan Alasiri and Walter G. ChapmanJournal of Molecular Liquids 246 131 (2017)
https://doi.org/10.1016/j.molliq.2017.09.056
Molecular connectivity indices for modeling the critical micelle concentration of cationic (chloride) Gemini surfactants
Anna MozrzymasColloid and Polymer Science 295 (1) 75 (2017)
https://doi.org/10.1007/s00396-016-3979-3
Chemoinformatics at IFP Energies Nouvelles: Applications in the Fields of Energy, Transport, and Environment
Benoit CretonMolecular Informatics 36 (10) (2017)
https://doi.org/10.1002/minf.201700028
Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension
Elena R. Remesal, Javier Amaya Suárez, Antonio M. Márquez, et al.Theoretical Chemistry Accounts 136 (6) (2017)
https://doi.org/10.1007/s00214-017-2096-9
Interfacial tension of oil/water emulsions with mixed non-ionic surfactants: comparison between experiments and molecular simulations
P. Posocco, A. Perazzo, V. Preziosi, et al.RSC Advances 6 (6) 4723 (2016)
https://doi.org/10.1039/C5RA24262B
Equivalent Alkane Carbon Number of Live Crude Oil: A Predictive Model Based on Thermodynamics
Benoit Creton and Pascal MouginOil & Gas Science and Technology – Revue d’IFP Energies nouvelles 71 (5) 62 (2016)
https://doi.org/10.2516/ogst/2016017
Numerical simulations of the effect of ionic surfactant/polymer on oil–water interface using dissipative particle dynamics
Shuyan Wang, Shanwen Yang, Xu Wang, Yang Liu, Shuren Yang and Qun DongAsia-Pacific Journal of Chemical Engineering 11 (4) 581 (2016)
https://doi.org/10.1002/apj.1982
Non-ionic surfactant phase diagram prediction by recursive partitioning
Gordon BellPhilosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 374 (2072) 20150137 (2016)
https://doi.org/10.1098/rsta.2015.0137
New QSPR Models to Predict the Critical Micelle Concentration of Sugar-Based Surfactants
Théophile Gaudin, Patricia Rotureau, Isabelle Pezron and Guillaume FayetIndustrial & Engineering Chemistry Research 55 (45) 11716 (2016)
https://doi.org/10.1021/acs.iecr.6b02890
A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes
Carlos Nieto-Draghi, Guillaume Fayet, Benoit Creton, et al.Chemical Reviews 115 (24) 13093 (2015)
https://doi.org/10.1021/acs.chemrev.5b00215
Modelling the interfacial behaviour of dilute light-switching surfactant solutions
Carmelo Herdes, Erik E. Santiso, Craig James, Julian Eastoe and Erich A. MüllerJournal of Colloid and Interface Science 445 16 (2015)
https://doi.org/10.1016/j.jcis.2014.12.040
Surface Photografting of Acrylic Acid on Poly(dimethylsiloxane). Experimental and Dissipative Particle Dynamics Studies
David Ramírez-Gutiérrez, Carlos Nieto-Draghi, Nicolas Pannacci, et al.Langmuir 31 (4) 1400 (2015)
https://doi.org/10.1021/la503694h
Prediction of Optimal Salinities for Surfactant Formulations Using a Quantitative Structure–Property Relationships Approach
Christophe Muller, Ana G. Maldonado, Alexandre Varnek and Benoit CretonEnergy & Fuels 29 (7) 4281 (2015)
https://doi.org/10.1021/acs.energyfuels.5b00825
Prediction of Alternative Gasoline Sorption in a Semicrystalline Poly(ethylene)
Nicolas Villanueva, Bruno Flaconnèche and Benoit CretonACS Combinatorial Science 17 (10) 631 (2015)
https://doi.org/10.1021/acscombsci.5b00094
Remarkable efficacy of graft block copolymers as surfactants for reducing interfacial tension
Yang Zhou, Chun Zhou, Xinping Long, et al.RSC Advances 5 (96) 78634 (2015)
https://doi.org/10.1039/C5RA17050H
First-Principles Prediction of Liquid/Liquid Interfacial Tension
M. P. Andersson, M. V. Bennetzen, A. Klamt and S. L. S StippJournal of Chemical Theory and Computation 10 (8) 3401 (2014)
https://doi.org/10.1021/ct500266z
(2013)
https://doi.org/10.2118/164091-MS
Electronic Structure and Mesoscopic Simulations of Nonylphenol Ethoxylate Surfactants. A Combined DFT and DPD Study
Diego Valencia, Jorge Aburto and Isidoro García-CruzMolecules 18 (8) 9441 (2013)
https://doi.org/10.3390/molecules18089441
Interfacial tension in oil–water–surfactant systems: On the role of intra-molecular forces on interfacial tension values using DPD simulations
E. Deguillard, N. Pannacci, B. Creton and B. RousseauThe Journal of Chemical Physics 138 (14) (2013)
https://doi.org/10.1063/1.4799888