TY - JOUR
T1 - Implicit-solvent models for micellization
T2 - Nonionic surfactants and temperature-dependent properties
AU - Jusufi, Arben
AU - Sanders, Samantha
AU - Klein, Michael L.
AU - Panagiotopoulos, Athanassios Z.
PY - 2011/2/10
Y1 - 2011/2/10
N2 - We have investigated micellization properties of surfactants using a recently developed implicit-solvent model and grand canonical Monte Carlo simulations. The original model had been parametrized for ionic surfactants at a single temperature; it is extended here to aqueous solutions of nonionic surfactants and given an explicit temperature dependence. Specifically, we have developed an implicit-solvent model of polyethylene glycol (PEG) surfactants and obtained the critical micelle concentrations (cmc's) and micellar aggregation numbers at low surfactant loadings. Various combinations of ethoxy and hydrocarbon tail segments were investigated in order to explore the predictive capabilities of the model. For the temperature dependence of the micellization properties, we have utilized thermodynamic approaches to quantify the hydrophobic attraction at temperatures ranging from 280 to 365 K. The temperature dependence of the cmc and the aggregate sizes were obtained for various ionic and nonionic surfactants, specifically sodium dodecyl sulfate, dodecyltrimethylammonium bromide and chloride, and PEG surfactants. For all systems studied, the model yields cmc and aggregation sizes that are in near-quantitative agreement with experimental results.
AB - We have investigated micellization properties of surfactants using a recently developed implicit-solvent model and grand canonical Monte Carlo simulations. The original model had been parametrized for ionic surfactants at a single temperature; it is extended here to aqueous solutions of nonionic surfactants and given an explicit temperature dependence. Specifically, we have developed an implicit-solvent model of polyethylene glycol (PEG) surfactants and obtained the critical micelle concentrations (cmc's) and micellar aggregation numbers at low surfactant loadings. Various combinations of ethoxy and hydrocarbon tail segments were investigated in order to explore the predictive capabilities of the model. For the temperature dependence of the micellization properties, we have utilized thermodynamic approaches to quantify the hydrophobic attraction at temperatures ranging from 280 to 365 K. The temperature dependence of the cmc and the aggregate sizes were obtained for various ionic and nonionic surfactants, specifically sodium dodecyl sulfate, dodecyltrimethylammonium bromide and chloride, and PEG surfactants. For all systems studied, the model yields cmc and aggregation sizes that are in near-quantitative agreement with experimental results.
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U2 - 10.1021/jp108107f
DO - 10.1021/jp108107f
M3 - Article
C2 - 21218830
AN - SCOPUS:79952835100
VL - 115
SP - 990
EP - 1001
JO - Journal of Physical Chemistry B Materials
JF - Journal of Physical Chemistry B Materials
SN - 1520-6106
IS - 5
ER -