Monte Carlo calculations of ion distributions around micelles

Rakitin, Anton R.; Pack, George R.

doi:10.1016/s0927-7757(03)00003-7

Cited by 13 publications

(7 citation statements)

References 42 publications

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“…On the other hand, Rakitin and Pack studied the ion distribution around micelles with different approaches; first, using MC simulations within a Primitive Model 19 and comparing the results with the PB model, then using MD simulations with explicit water molecules and different monovalent cations. 20 They showed that there is an agreement between MC and MD results.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of the spherical electrical double layer of a soft nanoparticle: Effect of the surface charge and counterion valence

Nedyalkova

Madurga

Pisov³

et al. 2012

The Journal of Chemical Physics

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Molecular dynamics simulations were performed to study the ion and water distribution around a spherical charged nanoparticle. A soft nanoparticle model was designed using a set of hydrophobic interaction sites distributed in six concentric spherical layers. In order to simulate the effect of charged functionalyzed groups on the nanoparticle surface, a set of charged sites were distributed in the outer layer. Four charged nanoparticle models, from a surface charge value of −0.035 C m −2 to −0.28 C m −2 , were studied in NaCl and CaCl 2 salt solutions at 1 M and 0.1 M concentrations to evaluate the effect of the surface charge, counterion valence, and concentration of added salt. We obtain that Na + and Ca 2 + ions enter inside the soft nanoparticle. Monovalent ions are more accumulated inside the nanoparticle surface, whereas divalent ions are more accumulated just in the plane of the nanoparticle surface sites. The increasing of the the salt concentration has little effect on the internalization of counterions, but significantly reduces the number of water molecules that enter inside the nanoparticle. The manner of distributing the surface charge in the nanoparticle (uniformly over all surface sites or discretely over a limited set of randomly selected sites) considerably affects the distribution of counterions in the proximities of the nanoparticle surface.

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Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of the spherical electrical double layer of a soft nanoparticle: Effect of the surface charge and counterion valence

Nedyalkova

Madurga

Pisov³

et al. 2012

The Journal of Chemical Physics

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“…A substantial disagreement with the PB mean-field approach was observed in the case of discrete micellar charges and a rough micellar surface. 33,34 In the simulations, 35 local electric potential was calculated near the micelles of zwitterionic surfactant (DPC), and an appreciable compensation effect of water was first registered. In the review, 36 the influence of water on the local charge structure near cylindrical polyions (biomolecules, DAN molecules, proteins, etc), which could not be explained by the PB theory, was also described.…”

Section: Introductionmentioning

confidence: 99%

Role of Water in the Formation of the Electric Double Layer of Micelles

Brodskaya

2012

J. Phys. Chem. B

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“…[13,14] In our opinion the presence of such mechanism is very improbable if we assume the real size of the micelles [17] and even more, the monomer swollen micelles. LS interaction with anionic surfactants is more complex and can be accomplished by the OH terminal groups of the crystals.…”

Section: Introductionmentioning

confidence: 86%

Synthesis and Characterization of Polystyrene, Poly(butyl acrylate)-Layered Silicates Nanocomposites by Polymerization in Anionic Microemulsions

Donescu

Corobea

Capek

et al. 2009

Journal of Dispersion Science and Technology

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Styrene (St) and butyl acrylate (BuA) microemulsion polymerizations were investigated in presence of layered silicates (LS) and sodium dodecyl sulfate (SDS) as surfactant. Two main LS categories were used: one in the sodium form as Na montmorillonite (MMT) and the other in organomodified form LS (OLS) with quaternary ammonium salts having different hydrophobic modifiers. The swelling capacity of OLS in presence of monomers with different polarity is more pronounced for partners with closer hydrophobicity to St. The latexes obtained by microemulsion polymerization showed larger particles size for BuA polymer and BuA copolymer with sulfonated styrene than for St. Analyzing the dried hybrid polymers by XRD, we found structures which corresponds to exfoliated LS. The thermal behavior of hybrids, examined by TGA, showed higher rates of decomposing temperatures in the case of OLS, in comparison with the NaMMT hybrids. The obtained hybrids were evaluated by DLS, FTIR, DSC, and SEM.

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Monte Carlo calculations of ion distributions around micelles

Cited by 13 publications

References 42 publications

Molecular dynamics simulation of the spherical electrical double layer of a soft nanoparticle: Effect of the surface charge and counterion valence

Molecular dynamics simulation of the spherical electrical double layer of a soft nanoparticle: Effect of the surface charge and counterion valence

Role of Water in the Formation of the Electric Double Layer of Micelles

Synthesis and Characterization of Polystyrene, Poly(butyl acrylate)-Layered Silicates Nanocomposites by Polymerization in Anionic Microemulsions

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