Molecular dynamics simulations of oil solubilization in surfactant solutions

Oil solubilization in micelles is an important factor in improved oil recovery and other industrial applications. Molecular dynamics simulations have been performed on a simple water/oil/surfactant model to mimic the solubilization of nonpolar molecules into aqueous surfactant solutions. Three mecha...

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Bibliographic Details
Published in:Langmuir 1993-05, Vol.9 (5), p.1175-1178
Main Authors: Karaborni, S, van Os, N. M, Esselink, K, Hilbers, P. A. J
Format: Article
Language:English
Subjects:
02 PETROLEUM
020300 - Petroleum- Drilling & Production
400201 - Chemical & Physicochemical Properties
AGGLOMERATION
Chemistry
Colloidal state and disperse state
COMPUTERIZED SIMULATION
DISPERSIONS
ENHANCED RECOVERY
Exact sciences and technology
General and physical chemistry
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
MATHEMATICAL MODELS
MICELLAR SYSTEMS
Micelles. Thin films
MIXTURES
OILS
ORGANIC COMPOUNDS
OTHER ORGANIC COMPOUNDS
SIMULATION
SOLUBILITY
SOLUTIONS
SURFACTANTS
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Summary:Oil solubilization in micelles is an important factor in improved oil recovery and other industrial applications. Molecular dynamics simulations have been performed on a simple water/oil/surfactant model to mimic the solubilization of nonpolar molecules into aqueous surfactant solutions. Three mechanisms have been identified through which oil molecules are transferred from the oil phase to the micelles: (1) dissolution of oil molecules in the solvent phase before being captured by the micelles; (2) exchange of oil molecules between the oil droplet and the micelles during a soft collision; (3) collective desorption of surfactants and oil molecules from the oil droplet surface. 16 refs., 4 figs.
ISSN:0743-7463
1520-5827
DOI:10.1021/la00029a004