Rheology of wormlike micelles from non-equilibrium molecular dynamics

Alvarado, Juan; Carro, Shirley; Pérez-Villaseñor, F.; Bautista, F.; Manero, Ο.

doi:10.1016/j.jnnfm.2010.11.009

Cited by 15 publications

(4 citation statements)

References 62 publications

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“…Hence, some similarities between polymer and worm-like micelle solutions have been observed: e.g., a dependence of intrinsic viscosity/dynamic light scattering parameters on worm-like micelle dimensions [22][23][24], and a rheological behavior that, depending on experimental conditions (e.g. shear rate and temperature), may be shear-thickening or -thinning [25,26]. Several methods have been used to characterize the occurrence of wormlike structures (some of them in microemulsion-based systems [27]): e.g., the transition between nanodrop to wormlike geometries has been characterized using rheological measurements [28][29][30][31] and static scattering techniques [32][33][34].…”

Section: Introductionmentioning

confidence: 97%

Dynamic and static radiation scattering in a microemulsion as a function of dispersed phase concentration

Morais

Silva

Caroni

et al. 2015

Colloids and Surfaces A: Physicochemical and Engineering Aspect

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Section: Introductionmentioning

confidence: 97%

Dynamic and static radiation scattering in a microemulsion as a function of dispersed phase concentration

Morais

Silva

Caroni

et al. 2015

Colloids and Surfaces A: Physicochemical and Engineering Aspect

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“…22 Regarding gemini surfactants in aqueous solutions, Castillo-Tejas established a relationship between the molecular structure and the spatial configuration with transport properties under a Couette simple shear flow. 23 However, the works of Xu and Castillo-Tejas are qualitative rather than quantitative because the CG force field was not accurate at that time. Thanks to Marrink and the Martini force field, which has been validated by thousands of papers, a reliable force field was provided to investigate gemini surfactant properties in aqueous solutions.…”

Section: Introductionmentioning

confidence: 99%

“…Since the early work of Xu, the coarse-grained molecular dynamics (CGMD) method has been used to study the relationships between the microstructures and rheological properties of polymers . Regarding gemini surfactants in aqueous solutions, Castillo-Tejas established a relationship between the molecular structure and the spatial configuration with transport properties under a Couette simple shear flow . However, the works of Xu and Castillo-Tejas are qualitative rather than quantitative because the CG force field was not accurate at that time.…”

Section: Introductionmentioning

confidence: 99%

Coarse-Grained Molecular Dynamics Simulations of the Breakage and Recombination Behaviors of Surfactant Micelles

Liu

Zhou

et al. 2018

Ind. Eng. Chem. Res.

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Surfactant molecules can form micellar network structures that can be applied for turbulent drag reduction through their breakage and recombination behaviors. One of the mechanisms of turbulent drag reduction by surfactants is the "viscoelastic theory" as proposed by DeGennes. However, evaluating the rupture and coalescence properties of network micelles is challenging. Here, we study the breakage and recombination behaviors of an individual rodlike micelle using Martini coarse-grained force field molecular dynamics simulations. The flexibility of an individual micelle can be measured by its breakage energy. Micelle recombination behaviors can be attributed to three mechanisms: the coalescence energy, zeta potential, or hydrophobic driving effect of the surfactant micelles. Thus, an excellent micelle that is beneficial for turbulent drag reduction is difficult to rupture but easy to recombine. The breakage behavior should be considered prior to the recombination behavior, because the breakage energy of an individual micelle is approximately 1−2 magnitudes greater than its coalescence energy under various conditions. Organic counterion salts, such as salicylate sodium, favor micelle recombination because of their electrostatic screen effect and uneven distribution on the surfactant micelle surface. Furthermore, this work brings a novel approach to understanding the breakage and recombination behaviors of surfactant micelles, providing an essential and scientific guidance to the effective use of surfactants in turbulent drag reduction. It also provides direct evidence to support the viscoelastic theory.

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“…Computer simulations offer an alternative by providing a non-perturbative computational microscope to structure and dynamics. They have become a key component in studies of rheology of micellar solutions [18]. Due to the time and length scales required, coarse-grained (CG) approaches [19,20] are needed; by reducing the degrees of freedom in the system, time and length scales can be expanded to capture transport properties and shape transitions.…”

mentioning

confidence: 99%

Micelle fragmentation and wetting in confined flow

Habibi¹,

Denniston²,

Karttunen³

2014

EPL

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We use coarse-grained molecular-dynamics (MD) simulations to investigate the structural and dynamical properties of micelles under non-equilibrium Poiseuille flow in a nano-confined geometry. The effects of flow, confinement, and the wetting properties of die-channel walls on spherical sodium dodecyl sulfate (SDS) micelles are explored when the micelle is forced through a die-channel slightly smaller than its equilibrium size. Inside the channel, the micelle may fragment into smaller micelles. In addition to the flow rate, the wettability of the channel surfaces dictates whether the micelle fragments and determines the size of the daughter micelles: The overall behavior is determined by the subtle balance between hydrodynamic forces, micelle-wall interactions and self-assembly forces. Fig. 1: (Color online) Cross-section in the xy-plane of the micelle in the die-channel geometry (initial configuration). Blue shadow points: water beads; yellow spheres: counter-ions; surfactants' heads: red; tails: cyan. In the chamber area, white and purple beads on the walls represent charged beads, with ±0.2e charge, respectively. The beads on the inner wall layer in the narrow channel area are separately parameterized for non-, low-, and high-wetting surfaces to SDS micelles, Table 1. These beads are depicted in violet (+0.2e) and blue (−0.2e). The system is periodic in the y-and z-directions. The inner size of the system is 167 × 278 × 185Å in x × y × z. The inner width of the narrow channel is 34Å, slightly less than the diameter of the equilibrated micelle (41Å).

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Rheology of wormlike micelles from non-equilibrium molecular dynamics

Cited by 15 publications

References 62 publications

Dynamic and static radiation scattering in a microemulsion as a function of dispersed phase concentration

Dynamic and static radiation scattering in a microemulsion as a function of dispersed phase concentration

Coarse-Grained Molecular Dynamics Simulations of the Breakage and Recombination Behaviors of Surfactant Micelles

Micelle fragmentation and wetting in confined flow

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