Monte Carlo Simulation of the Adsorption Equilibrium of a Model Surfactant Solution on Hydrophilic Solid Surfaces

Reimer, Uwe; Wahab, M.; Schiller, and P.; Mögel, H.-J.

doi:10.1021/la010846w

Cited by 26 publications

(33 citation statements)

References 56 publications

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“…The bottom of the simulation box at z = 0 represents a smooth hydrophilic surface, while the upper surface of box at z = 121 is an impenetrable wall made of water site [37]. As is described above, the box has three distinct regions: the control zone, the diffusion zone and the solid surface.…”

Section: Models and Methodsmentioning

confidence: 98%

Computer simulation of adsorption kinetics of surfactants on solid surfaces

Zhang

Chen

Wang

2007

Journal of Colloid and Interface Science

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Section: Models and Methodsmentioning

confidence: 98%

Computer simulation of adsorption kinetics of surfactants on solid surfaces

Zhang

Chen

Wang

2007

Journal of Colloid and Interface Science

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“…[1][2][3][4][5][6][7] To describe surfactant self-assembly, the relationship between surfactant properties, surface characteristics, and adsorption thermodynamics must be understood. Many interesting experimental [8][9][10][11][12][13] and computational [14][15][16][17][18][19][20][21][22] results concerning surfactant adsorption on flat homogeneous surfaces have been reported in the literature. However, very little has been carefully quantified regarding surfactant adsorption on heterogeneous surfaces.…”

Section: Introductionmentioning

confidence: 99%

Self-assembled surfactants on patterned surfaces: confinement and cooperative effects on aggregate morphology

Suttipong

Grady

Striolo

2014

Phys. Chem. Chem. Phys.

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The adsorption and self-assembly of surfactants are ubiquitous processes in several technological applications, including the manufacture of nano-structured materials using bottom-up strategies. Although much is known about the adsorption of surfactants on homogeneous flat surfaces from experiments, theory, and simulations, limited information is available, in quantifiable terms, regarding the adsorption of surfactants on surfaces with chemical and/or morphological heterogeneity. In an effort to fill this knowledge gap, we report here results obtained using equilibrium dissipative particle dynamics (DPD) simulations for the adsorption of model surfactants onto patterned flat surfaces (i.e., flat surfaces with chemical heterogeneity). The patterns consist of one or two stripes of variable width on which the surfactants could adsorb. The adsorbing stripes are surrounded by a surface that effectively repels the surfactants. This repelling surface, perhaps not realistic, allows us to quantify the effect of lateral confinement on the morphology of surfactant aggregates. When the stripe width is large (effectively providing a homogeneous flat surface), the surfactants yield a flat monolayer. Our simulations suggest that the flat monolayers become hemi-cylinders, hemi-spheres, and individual surfactants as the stripe width decreases, a consequence of lateral confinement. In some cases our simulations show evidence of cooperative effects when two adsorbing stripes are present on the surface. If the distance between the stripes and the widths of the stripes are both less than about one surfactant length, hemi-cylindrical shells and irregular structures are observed because of cooperativity; otherwise the results match those found for a single isolated stripe. Our predictions could be useful for the design of new nano-structured materials and coatings, for applications ranging from nano-fluidic devices to nano-reactors.

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“…Computer simulation has also been used to understand the adsorption mechanisms and the geometry of the surfactant aggregates on hydrophilic [30][31][32][33], hydrophobic [34][35][36][37][38][39][40][41] and heterogeneous [42,43] surfaces. Using lattice Monte Carlo simulations Wijmans and Linse [37] have shown that the surfactants adsorb first as free molecules or as patches, then at higher concentrations as monolayers.…”

Section: Introductionmentioning

confidence: 99%