TY - JOUR
T1 - Micellar behavior in supercritical solvent-surfactant systems from lattice Monte Carlo simulations
AU - Lísal, Martin
AU - Hall, Carol K.
AU - Gubbins, Keith E.
AU - Panagiotopoulos, Athanassios Z.
N1 - Funding Information:
The material is based upon work supported by the STC Program of the National Science Foundation under Agreement No. CHE-9876674 and by the Grant Agency of the Czech republic (Grant No. 203/00/0600) ML thanks Flor R. Siperstein for a fruitful discussion and many valuable comments.
Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.
PY - 2002/3/30
Y1 - 2002/3/30
N2 - We modify Larson's lattice model [J. Chem. Phys. 83 (1985) 2411] and use it to study micellar behavior in supercritical solvent-surfactant systems by large-scale Monte Carlo (MC) simulations. Carbon dioxide and perfluoroalkylpoly(ethylene oxide) serve as prototypes for the solvent and surfactant, respectively. Larson-model type parameters for carbon dioxide and perfluoroalkylpoly(ethylene oxide) are obtained using experimental values for critical parameters and solubility along with a modified Berthelot mixing rule. We perform canonical MC simulations at a supercritical temperature varying the structure of the surfactant, the solvent density and the surfactant concentration. Various properties such as the critical micelle concentration, the overlap concentration, the aggregate size distribution, and the size and shape of the micelles are calculated. The implications of these results for the thermodynamics of micellar formation in supercritical solvents are examined.
AB - We modify Larson's lattice model [J. Chem. Phys. 83 (1985) 2411] and use it to study micellar behavior in supercritical solvent-surfactant systems by large-scale Monte Carlo (MC) simulations. Carbon dioxide and perfluoroalkylpoly(ethylene oxide) serve as prototypes for the solvent and surfactant, respectively. Larson-model type parameters for carbon dioxide and perfluoroalkylpoly(ethylene oxide) are obtained using experimental values for critical parameters and solubility along with a modified Berthelot mixing rule. We perform canonical MC simulations at a supercritical temperature varying the structure of the surfactant, the solvent density and the surfactant concentration. Various properties such as the critical micelle concentration, the overlap concentration, the aggregate size distribution, and the size and shape of the micelles are calculated. The implications of these results for the thermodynamics of micellar formation in supercritical solvents are examined.
KW - Critical micelle concentration
KW - Larson's lattice model
KW - Molecular simulation
KW - Reverse micelle
KW - Supercritical solvent-surfactant system
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U2 - 10.1016/S0378-3812(01)00721-X
DO - 10.1016/S0378-3812(01)00721-X
M3 - Article
AN - SCOPUS:0037196743
SN - 0378-3812
VL - 194-197
SP - 233
EP - 247
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
ER -