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

Abstract

Oil & Gas Science and Technology -Rev. IFP Energies nouvelles, Vol. 67 (2012), No. 6, pp. 969-982 Copyright c 2013, IFP Energies nouvelles DOI: 10.2516 Prediction of Surfactants' Properties using Multiscale Molecular Modeling Tools: A Review B. Creton, C. Nieto-Draghi and N. Pannacci Bois-Préau, 92852 Rueil-Malmaison -France e-mail: benoit.creton@ifpen.fr -carlos.nieto@ifpen.fr -nicolas.pannacci@ifpen.fr Résumé -Prédiction de propriétés des tensioactifs à l'aide d'outils de modélisation moléculaire : une revue -Une des voies possibles de récupération assistée du pétrole, l'EOR (Enhanced Oil Recovery), consiste en l'injection d'un fluide ASP (Alkaline/Surfactant/Polymer) dans le réservoir dans le but de déplacer le pétrole piégé vers le puits de production. La conception et/ou l'optimisation de mélanges ASP, de tensioactifs ou de mélanges de tensioactifs est donc d'un intérêt premier pour améliorer l'efficacité d'un tel procédé. Les codes de simulation moléculaire développés et largement validés durant ces dernières décennies apparaissent comme des outils incontournables pour la compréhension des effets microscopiques, la prédiction de propriétés de tensioactifs complexes ou encore l'optimisation des structures voire de la composition de mélanges de tensioactifs. Dans cet article, nous présentons une revue des travaux de la littérature sur le potentiel de diverses techniques de simulation moléculaire pour la prédiction de propriétés structurales ou thermophysiques des tensioactifs. Les techniques de simulation auxquelles nous nous sommes intéressés sont la dynamique moléculaire (MD), les simulations Monte Carlo (MC), la dissipative particle dynamics (DPD) ainsi que des approches statistiques faisant un lien direct entre structure et propriété (QSPR, pour Quantitative Structure-Property Relationship). IFP Energies nouvelles, 1-4 Avenue de Abstract -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 INTRODUCTIONThe actual capacity of oil extraction still remains limited and can be roughly estimated to 30-60%, or more, of the reservoir's original oil within the considered field [1]. The production process is typically split into tree distinct phases: -the primary recovery which is the consequence of natural effects such as the pressure of the reservoir; -the secondary recovery which consists in injecting water or gas to move the oil to the wellbore; -the tertiary recovery or Enhanced Oil Recovery (EOR), which gathers techniques such as thermal recovery, chemical or microbial injection [2][3][4]. The chemical injection technique can involve combinations of Alkaline/Surfactant/Polymer (ASP) in which the alkali reacts with some of the crude oil components decreasing the water/oil InterFacial/surface Tension (IFT) [5]. Surfactants are used to reduce the water/oil IFT and the role of Multiscale molecular modeling tools from qua...

Modelling the interfacial behaviour of dilute light-switching surfactant solutions

“…For recent reviews of the current perspective on the applications of molecular modeling in the present context the reader is referred to the reviews by Maginn and Elliott 7 and in particular to the recent one by Creton et al, 8 focused on surfactant solutions. In spite of the obvious insights that molecular modeling can deliver, the straightforward atomistic modelling of a surfactant system at pre-cmc conditions is unviable in terms of the present atom sites.…”

Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension

“…MD simulations also using coarse-grained approaches or dissipative particle dynamics (DPD) have been reported. [1,2,3] Different trends have been reported in the literature regarding the effects of the presence of diverse salts on the interfacial tension of water/oil systems. In general, in pure hydrocarbon/water systems, an increase of the IFT with salt concentration has been described [4,5] with the notable exception of KI, for which a decreasing trend was found for dodecane/water systems [6].…”

Molecular connectivity indices for modeling the critical micelle concentration of cationic (chloride) Gemini surfactants

“…The quantitative structure-property relationship (QSPR) studies use the statistical models to estimate the various properties of the chemical compounds from its molecular structure [1–14]. In QSPR studies, the structure is often represented by different structural descriptors.…”