Prediction of Surfactants’ Properties using Multiscale Molecular Modeling Tools: A Review

Prediction of Surfactants’ Properties using Multiscale Molecular Modeling Tools: A Review — During one of the existing Enhanced Oil Recovery (EOR) procedures, a mixture of Alkaline/Surfactant/Polymer (ASP) is injected into wells in order to move the trapped oil from the reservoir to the wellbores. The conception and/or the tuning of new ASP combinations, structures of surfactants and/or mixtures of surfactants is of primary interest to improve the efficiency of a such procedure. Molecular modeling tools can be used to understand microscopic effects, predict surfactants’ properties and finally to optimize structures and mixtures of surfactants. We propose in this article a review of the literature on the ability of molecular simulation techniques such as Molecular Dynamics (MD), Monte Carlo (MC) simulations, Dissipative Particle Dynamics (DPD) and upper scale modeling methods such as Quantitative Structure-Property Relationship (QSPR) approaches to predict thermo-physical and structural properties of surfactants. 2 Oil & Gas Science and Technology – Rev. IFP Energies nouvelles SYMBOLS AND ACRONYMS ANFIS Adaptive Neuro-Fuzzy Inference System ANN Artificial Neural Networks ASP Alkaline/Surfactant/Polymer CG Coarse Grained CMC Critical Micelle Concentration CTAB Cetyltrimethylammonium bromide DFT Density Functional Theory DPD Dissipative Particle Dynamics EOR Enhanced Oil Recovery F Fisher test value FFS Forward Flux Sampling GCMC Grand Canonical Monte Carlo GFA Genetic Function Approximation H Head groups in a surfactant HLB Hydrophile-Lipophile Balance HRM Histogram Reweighting Method IFT Interfacial/surface Tension MC Monte Carlo MD Molecular Dynamics MLR Multiple Linear Regression PLS Partial Least Squares QSPR Quantitative Structure-Property Relationship R2 Coefficient of determination S 2 Standard error SCFT Self-Consistent Field Theory SCMF Single Chain Main-Field SDS Sodium DodecylSulfate SGMC Semi-Grand Canonical Monte Carlo SHS Sodium HexylSulfate SVM Support Vector Machines T Tail groups in a surfactant TA Test Area WIM Wandering Interface Method