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

Benoît Creton 1 Carlos Nieto-Draghi 1, 2 Nicolas Pannacci 1
1 IFPEN - IFP Energies nouvelles
2 DCPA - Direction Chimie et Physico-chimie appliquées
Abstract : 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.
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Oil & Gas Science and Technology - Revue d'IFP Energies nouvelles, Institut Français du Pétrole, 2012, 67 (6), pp.969-982. 〈10.2516/ogst/2012040〉
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Benoît Creton, Carlos Nieto-Draghi, Nicolas Pannacci. Prediction of Surfactants' Properties using Multiscale Molecular Modeling Tools: A Review. Oil & Gas Science and Technology - Revue d'IFP Energies nouvelles, Institut Français du Pétrole, 2012, 67 (6), pp.969-982. 〈10.2516/ogst/2012040〉. 〈hal-00815707〉

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