Molecular–dynamics simulation of amphiphilic bilayer membranes and wormlike micelles: a multi–scale modelling approach to the design of viscoelastic surfactant solutions

Boek, Edo S.; Otter, Wouter K. den; Briels, Willem J.; Iakovlev, D.

doi:10.1098/rsta.2004.1399

Cited by 28 publications

(30 citation statements)

References 18 publications

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“…New experiments may be devised based on such techniques. For example, since the nonionic systems of our study are free from electrostatic interactions, they can be profitably investigated utilizing recent developments in neutron scattering [45] and atomistic simulation [46]. Such research may provide deeper understanding of the elusive flexibility of wormlike micelles as well as bring out improvements for the computational aspects of colloid and interface science.…”

Section: Resultsmentioning

confidence: 97%

Wormlike micelles in poly(oxyethylene) surfactant solution: Growth control through hydrophilic-group size variation

Ahmed

Aramaki

2008

Journal of Colloid and Interface Science

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Section: Resultsmentioning

confidence: 97%

Wormlike micelles in poly(oxyethylene) surfactant solution: Growth control through hydrophilic-group size variation

Ahmed

Aramaki

2008

Journal of Colloid and Interface Science

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“…Taking k b ¼ 10kT (27) and r in the range of 10-100 nm, we get persistence length of 0.3-3 mm, in excellent agreement with our estimate from experimental data. In contrast, relevant cylindrical micellar structures have persistence lengths on the order of tens of nanometers (31,32).…”

Section: Discussionmentioning

confidence: 99%

Antimicrobial Peptides Temporins B and L Induce Formation of Tubular Lipid Protrusions from Supported Phospholipid Bilayers

Domanov

Kinnunen

2006

Biophysical Journal

100

116

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The binding of the antimicrobial peptides temporins B and L to supported lipid bilayer (SLB) model membranes composed of phosphatidylcholine and phosphatidylglycerol (4:1, mol/mol) caused the formation of fibrillar protrusions, visible by fluorescent microscopy of both a fluorescent lipid analog and a labeled peptide. Multicolor imaging at low peptide-to-lipid ratios (P/L < approximately 1:5) revealed an initial in-plane segregation of membrane-bound peptide and partial exclusion of lipid from the peptide-enriched areas. Subsequently, at higher P/L numerous flexible lipid fibrils were seen growing from the areas enriched in lipid. The fibrils have diameters <250 nm and lengths of up to approximately 1 mm. Fibril formation reduces the in-plane heterogeneity and results in a relatively even redistribution of bound peptide over the planar bilayer and the fibrils. Physical properties of the lipid fibrils suggest that they have a tubular structure. Our data demonstrate that the peptide-lipid interactions alone can provide a driving force for the spontaneous membrane shape transformations leading to tubule outgrowth and elongation. Further experiments revealed the importance of positive curvature strain in the tubulation process as well as the sufficient positive charge on the peptide (>/=+2). The observed membrane transformations could provide a simplified in vitro model for morphogenesis of intracellular tubular structures and intercellular connections.

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“…From these functions, we find a radius of the worm r w = 4.6 nm. Second, the elastic modulus K L is calculated from a series of simulations around the tensionless state, where we compress/stretch the worm at constant volume [18]. From the slope of the pressure difference against the worm length, we find K L = 1.9 nJ/m.…”

Section: Mechanical Properties From Molecular Dynamics Simulationsmentioning

confidence: 99%

Flow of entangled wormlike micellar fluids: Mesoscopic simulations, rheology and μ-PIV experiments

Boek

Padding

Anderson

et al. 2007

Journal of Non-Newtonian Fluid Mechanics

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There is a great need for understanding the relationship between the structure and chemistry of surfactants forming wormlike micelles, and their macroscopic flow properties. Available macroscopic Rheological Equations of State (REoS) are often inadequate to predict flow behaviour in complex geometries or even to describe the full set of rheological measurements. In this paper, we show how the link between surfactant structure and rheology can be explored through the use of mesoscopic particulate simulations. We describe the development of a realistic Brownian Dynamics model, where the persistence length of the micelle is the smallest length scale. Most of the parameters for the BD model are obtained from atomistic Molecular Dynamics simulations to establish the link to the chemistry of the surfactant. As a preliminary result, we calculate the shear viscosity of a solution of entangled wormlike micelles as a function of increasing shear rate. The results can be approximately mapped on an experimental flow curve for this particular system, using a mean field scaling relationship. Finally, as our motivation in this work is to understand the flow of wormlike micellar fluids in porous media, we give preliminary experimental results for the flow in an expansion-contraction capillary using micro Particle Image Velocimetry (-PIV). This demonstrates the complex response of these fluids in non-viscometric flows and the challenges they pose to any predictive simulation model.

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Molecular–dynamics simulation of amphiphilic bilayer membranes and wormlike micelles: a multi–scale modelling approach to the design of viscoelastic surfactant solutions

Cited by 28 publications

References 18 publications

Wormlike micelles in poly(oxyethylene) surfactant solution: Growth control through hydrophilic-group size variation

Wormlike micelles in poly(oxyethylene) surfactant solution: Growth control through hydrophilic-group size variation

Antimicrobial Peptides Temporins B and L Induce Formation of Tubular Lipid Protrusions from Supported Phospholipid Bilayers

Flow of entangled wormlike micellar fluids: Mesoscopic simulations, rheology and μ-PIV experiments

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