Molecular dynamics simulations of inverse sodium dodecyl sulfate (SDS) micelles in a mixed toluene/pentanol solvent in the absence and presence of poly(diallyldimethylammonium chloride) (PDADMAC)

Poghosyan, Armen H.; Arsenyan, Levon H.; Gharabekyan, Hrant H.; Falkenhagen, Sandra; Koetz, Joachim; Shahinyan, Aram A.

doi:10.1016/j.jcis.2011.01.091

Cited by 28 publications

(12 citation statements)

References 26 publications

(35 reference statements)

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“…As an important component in chemical flooding, understanding the roles of cosurfactants is of great significance. Many studies have been carried out to clarify their roles at water–air or water–oil interfaces, such as theories, experiments, − and simulations ,, (Table ). The most commonly used cosurfactants in chemical flooding are medium-chain alcohols, including propyl, butyl, and pentyl alcohols.…”

Section: Introductionmentioning

confidence: 99%

Role of Alcohol as a Cosurfactant at the Brine–Oil Interface under a Typical Reservoir Condition

Nan

Jin

2020

Langmuir

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A cosurfactant is a chemical used in combination with a surfactant to enrich the properties of the primary surfactant formulation. Understanding the roles of a cosurfactant is of great importance in designing a chemical solution with desired features. Herein, we report a molecular dynamics simulation study to explore the roles of alcohol (propanol) as a cosurfactant at a brine−oil interface in chemical flooding under a typical reservoir condition (353 K and 200 bar). We demonstrate that propanol, as a cosurfactant, can be transported through oil and brine phases; such a dislocation of propanol in the system is a dynamic process. The interfacial tension between brine and oil decreases as propanol concentration in the system increases. This is because propanol can form hydrogen bonds with water molecules while it decreases the density of hydrogen bonds formed between the surfactant and water. The introduction of propanol does not always increase the local fluidity of surfactants at the interfaces. A local maximum fluidity was observed when the surfactants are more perpendicular to the interfaces. Our work should provide important insights into the design of the surfactant formulas for chemical flooding during enhanced oil recovery.

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Section: Introductionmentioning

confidence: 99%

Role of Alcohol as a Cosurfactant at the Brine–Oil Interface under a Typical Reservoir Condition

Nan

Jin

2020

Langmuir

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“…Molecular dynamics simulation is a very diverse and expanding field that can be utilized to calculate properties like surface tension, surfactant (reverse-) micellization in water/oil systems, bilayer and thin film formation, and looking just for such properties of SDS, there are already several sources [189][190][191][192][193][194][195][196][197][198]. Other studies of surfactant molecules have found a difference in the self-assembled structures due to changing conditions [199,200].…”

Section: Molecular Dynamicsmentioning

confidence: 99%

Surfactants in Upstream E&P

2021

Petroleum Engineering

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“…Our own experiments have shown that polyelectrolytes can be incorporated into water-in-oil microemulsions, too [45][46][47]. Molecular dynamic simulations of inverse micelles in presence of a cationic polyelectrolyte have shown that the polymer is located nearby the surfactant film [48]. The polyelectrolyte-modified water-in-oil microemulsions can be used as a template phase for the formation of different types of very small nanoparticles, for example, BaSO 4 , ZnS, gold, and magnetite [49][50][51][52].…”

Section: Introductionmentioning

confidence: 98%

Polycation‐Capped CdS Quantum Dots Synthesized in Reverse Microemulsions

Lemke

Koetz

2012

Journal of Nanomaterials

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This paper is focused on the formation and recovery of cadmium sulfide (CdS) nanoparticles in two different types of polycation-modified reverse microemulsions using low molecular weight poly(diallyldimethylammonium chloride) (PDADMAC) and poly(ethyleneimine) (PEI). Both polymers were incorporated in a quaternary w/o microemulsion consisting of water, toluene-pentanol (1 : 1), and sodium dodecyl sulfate (SDS), as well as in a ternary w/o microemulsion consisting of water, heptanol, and 3-(N,N-dimethyl-dodecylammonio)-propanesulfonate (SB). UV-vis and fluorescence measurements in the microemulsion illustrate the capping effect of the polycations on the formation of the CdS quantum dots. The nanoparticles are redispersed in water and characterized by using UV-vis and fluorescence spectroscopy, in combination with dynamic light scattering. From the quaternary microemulsion, only nanoparticle aggregates of about 100 nm can be redispersed, but, from the ternary microemulsion, well-stabilized polycation-capped CdS quantum dots can be obtained. The results show that the electrostatic interactions between the polycation and the surfactant are of high relevance especially in the solvent evaporation and redispersion process. That means only that in the case of moderate polycation-surfactant interactions a redispersion of the polymer-capped CdS quantum dots without problems of aggregation is possible.

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Molecular dynamics simulations of inverse sodium dodecyl sulfate (SDS) micelles in a mixed toluene/pentanol solvent in the absence and presence of poly(diallyldimethylammonium chloride) (PDADMAC)

Cited by 28 publications

References 26 publications

Role of Alcohol as a Cosurfactant at the Brine–Oil Interface under a Typical Reservoir Condition

Role of Alcohol as a Cosurfactant at the Brine–Oil Interface under a Typical Reservoir Condition

Surfactants in Upstream E&P

Polycation‐Capped CdS Quantum Dots Synthesized in Reverse Microemulsions

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