title: Method of moments for computational microemulsion analysis and prediction in tertiary oil recovery.
abstract: We discuss the application of Helfrich's surface torque density concept to microemulsion design and analysis from three different angles: (i) from the point of view of coarse-grained molecular simulations, using Dissipative Particle Dynamics, including charge interactions and added salt, (ii) using an approximate double-film model for the surface, and (iii) comparison with formulation approaches. The simulations use that the surface torque can be calculated unambiguously from the stress profile, provided the surface is tensionless. Very good agreement is found on predicting optimal salinity (or the absence of that) for a range of surfactants: dioctyl sodium sulfosuccinate, various twin-tailed sulfonates and sodium dodecyl sulfate. The simulations are very fast, on par with times for experiments, thus they could lead to a practical tool for discovery of more efficient surfactants, although much remains to be done with respect to other important variables: oil composition, surfactant mixtures, aggregation in solution, and so on. The microscopic model (second approach) is highly approximate: it is essentially based on two opposing swelling tendencies, that are both of osmotic nature. In accordance with the model, the tails are swollen by the oil and the charged head groups are confined in a salty layer in Donnan equilibrium with the salt solution. In this way, the surface interactions are purely entropic. The comparison of the film model with existing formulation approaches (third approach) covers the interfacial tension minimum, Winsor R theory, quantitative structure property relations (QSPR), hydrophilic-lipophilic deviation (HLD), HLD-net average curvature, and temperature coefficients. Using the surface torque analysis, we succeed in deriving in an ab initio way QSPR empirical coefficients that have been known for decades, but until now, have been obscure in origin.
authors.affiliation: Leiden Institute of Chemistry, Leiden University, Leiden, The Netherlands. j.fraaije@chem.leidenuniv.nl
authors.forename: Johannes G E M
authors.initials: JG
authors.lastname: Fraaije
authors.forename: Kunj
authors.initials: K
authors.lastname: Tandon
authors.forename: Shekhar
authors.initials: S
authors.lastname: Jain
authors.forename: Jan-Willem
authors.initials: JW
authors.lastname: Handgraaf
authors.forename: Marten
authors.initials: M
authors.lastname: Buijse