Monte Carlo simulations of star-branched polyelectrolyte micelles

Roger, Maxime; Guénoun, P.; Muller, François; Belloni, Luc; Delsanti, M.

doi:10.1140/epje/i2002-10086-0

Cited by 39 publications

(61 citation statements)

References 22 publications

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“…Elementary moves for counterions, are chosen at random in the simulation box around it. For the polyelectrolyte p-2 Rod-like Polyelectrolyte Brushes with Mono-and Multivalent Counterions rods the non-grafted end of each rod moves randomly on the surface of a hemisphere of radius L. For highly charged rods it is known that algorithms involving independent moves for the polyelectrolytes become inefficient since many counterions are linked to polyelectrolytes, and moving a rod away from these counterions would cost a lot of energy that effectively prohibits any Monte Carlo move [16]. To solve this problem, we follow Ref.…”

mentioning

confidence: 99%

Rod-like polyelectrolyte brushes with mono- and multivalent counterions

Fazli¹,

Golestanian²,

Hansen³

et al. 2006

Europhys. Lett.

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Abstract. -A model of rod-like polyelectrolyte brushes in the presence of monovalent and multivalent counterions but with no added-salt is studied using Monte Carlo simulation. The average height of the brush, the histogram of rod conformations, and the counterion density profile are obtained for different values of the grafting density of the charge-neutral wall. For a domain of grafting densities, the brush height is found to be relatively insensitive to the density due to a competition between counterion condensation and inter-rod repulsion. In this regime, multivalent counterions collapse the brush in the form of linked clusters. Nematic order emerges at high grafting densities, resulting is an abrupt increase of the brush height.Electrostatic correlation effects of highly charged macro-ions in aqueous solutions have recently attracted much attention [1]. Novel phenomena such as charge inversion and likecharge attraction, which cannot be understood within the Poisson-Boltzmann theory, appear to play a key role in biological processes such as DNA packaging [2] and cell scaffolding dynamics [3]. Such correlations, and their role in determining the overall structural properties of the system, are most pronounced in high density polyelectrolyte solutions where the charge "patterns" that form due to the correlations strongly interact with each other. If the polyelectrolyte is sufficiently stiff in its backbone structure [such as DNA and filamentous actin (F-actin)], a geometric constraint is imposed on the charges in each polyelectrolyte segment to adopt a more or less linear configuration, which makes a solution of such rod-like polyelectrolytes a patterned matrix for the counterions (that is, the ions of opposite charge that are present to neutralize the overall solution). The interplay between these correlations and patterns can lead to novel structural and dynamical properties [4][5][6][7], the study of which could be useful in understanding the biological phenomena mentioned above as well as designing functional biomimetic materials.A common realization of such high density assemblies occurs in polyelectrolyte brushes [8], where charged polymers are end-grafted to surfaces. While polyelectrolyte brushes have been mostly studied because of their role in stabilization of colloidal suspensions, understanding their structural properties could help us in a variety of problems in biophysics and -technology. A case in point is filamentous microtubules, i.e. rod-like structures build from tubulin monomers with charged C-terminal amino-acid tails extending from the filament core [9]. The C-terminal tails seem to play key roles in microtubule function, e.g. in connection with binding of microtubule-associated proteins and processivity of the molecular p-1

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mentioning

confidence: 99%

Rod-like polyelectrolyte brushes with mono- and multivalent counterions

Fazli¹,

Golestanian²,

Hansen³

et al. 2006

Europhys. Lett.

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“…The osmotic regime is achieved when RT Q is provided. We can qualitatively compare our results with work [9], where the classical MC simulation is carried out for star-branched micelles with N arm = 130 and with the number of arms 6 and 27 in some range of temperatures. There, the dependence of R g /N arm on the parameter ζ is presented; ζ corresponds to 1/T in the units of our model.…”

Section: The Effect Of the Length Of Armsmentioning

confidence: 60%

“…Recently, polyelectrolytes having star-like architecture have attracted significant attention being actively investigated by using both experimental [1][2][3][4] and theoretical [5][6][7][8][9][10][11][12][13][14] methods. These macromolecules are widely used in various fields of nanotechnology, for example as a template for the synthesis of nanoparticles [15] or as emitting devices [16][17][18].…”

Section: Introductionmentioning

confidence: 99%

“…there exist quasi-planar and nonlocal theories [11] based on the assumption that all the ends of arms are fixed on a certain outer surface. Therefore, in this case, computer simulation methods such as molecular dynamics (MD) or Monte Carlo (MC) appear to be very helpful [5][6][7][8][9][10].…”

Section: Introductionmentioning

confidence: 99%

“…An additional advantage of the used approach is that it provides a means for obtaining results over a wide range of temperatures, including the area of possible structural transitions in a single computer run. Our independent data could be compared with the existing results of other authors obtained using different approaches [9,11,22,30].…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Equilibrium properties of 3-arm star-shaped polyions: an entropic sampling Monte Carlo study

Silanteva¹,

Yurchenko²,

Vorontsov-Vèlyaminov³

et al. 2017

Nanosystems: Phys. Chem. Math.

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The entropic sampling Monte Carlo method within Wang-Landau algorithm is applied to investigate properties of a lattice model of strongly charged flexible 3-arm star-shaped polyelectrolyte. The density of states is calculated, from which the canonical properties of the system in a wide temperature range are obtained by simple integration. The effects of the arm length and the short-range monomer-monomer potential on the thermal and structural properties of star polyions are studied. We calculate such characteristics as mean square radius of gyration and its components, the radius vector of the center of mass, components of the tensor of inertia and parameters characterizing the shape of the polyion. In this work, we focus on how these characteristics are influenced by the change of the reduced temperature which, within the considered model, is a parameter combining the effect of real temperature, linear charge density and solvent dielectric permittivity. The coil-globule transition is observed in most of the considered cases, and for the polyions with the longest length of arms (24), the transition from a liquid globule to a solid-like state is observed. Comparison of polyelectrolyte models with neutral ones is given.

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Polyelectrolyte Brushes: Twenty Years After

Guénoun

2011

Functional Polymer Films

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Monte Carlo simulations of star-branched polyelectrolyte micelles

Cited by 39 publications

References 22 publications

Rod-like polyelectrolyte brushes with mono- and multivalent counterions

Rod-like polyelectrolyte brushes with mono- and multivalent counterions

Equilibrium properties of 3-arm star-shaped polyions: an entropic sampling Monte Carlo study

Polyelectrolyte Brushes: Twenty Years After

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