Ion-ion correlations in electric double layers from Monte Carlo simulations and integral equation calculations

Greberg, Hans; Kjellander, Roland; Åkesson, Torbjörn

doi:10.1080/00268979600100271

Cited by 24 publications

(22 citation statements)

References 25 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…metric ratio, fluctuations in the number of charges should occur in clusters of x ϩ 1 particles, owing to the electroneutrality condition. This situation is similar to what happens in liquid theory (31). If the chemical potential is such that only small fluctuations in the number of particles are permitted, the icosahedron will be observed for those values of the total number of charges shown in the curves on Fig.…”

Section: Figsupporting

confidence: 54%

Faceting ionic shells into icosahedra via electrostatics

Vernizzi¹,

Cruz

2007

Proc. Natl. Acad. Sci. U.S.A.

View full text Add to dashboard Cite

Shells of various viruses and other closed packed structures with spherical topology exhibit icosahedral symmetry because the surface of a sphere cannot be tiled without defects, and icosahedral symmetry yields the most symmetric configuration with the minimum number of defects. Icosahedral symmetry is different from icosahedral-shaped structures, which include some large viruses, cationic-anionic vesicles, and fullerenes. We present a faceting mechanism of ionic shells into icosahedral shapes that breaks icosahedral symmetry resulting from different arrangements of the charged components among the facets. These self-organized ionic structures may favor the formation of flat domains on curved surfaces. We show that icosahedral shapes without rotational symmetry can have lower energy than spheres with icosahedral symmetry caused by preferred bending directions in the planar ionic lattice. The ability to create icosahedral shapes without icosahedral symmetry may lead to the design of new functional materials. The electrostatically driven faceting mechanism we present here suggests that we can design faceted polyhedra with diverse symmetries by coassembling oppositely charged molecules of different stoichiometric ratios.membranes ͉ self-assembly ͉ amphiphiles ͉ buckling

show abstract

Section: Figsupporting

confidence: 54%

Faceting ionic shells into icosahedra via electrostatics

Vernizzi¹,

Cruz

2007

Proc. Natl. Acad. Sci. U.S.A.

View full text Add to dashboard Cite

show abstract

“…28 As mentioned in the Introduction, a somewhat more restricted information, ͗g͑r 12 ͒͘, the average being taken over the free volume of the cell, can be obtained by the MC method as proposed elsewhere. 43 This function is simply a volume average of the probability of finding two ions in the range of distances r and r + ␦r, regardless of the direction.…”

Section: Counterion-counterion Correlationmentioning

confidence: 99%

“…27 The reason that these results are yet to be available is the fact that g͑r 1 , r 2 ͒ is very difficult to calculate exactly even for a simpler geometry. 28 A somewhat less detailed information, which involves the volume average of the function ͗g͑r 1 , r 2 ͒͘, can be rather easily obtained from computer simulation. 29,30 This quantity can be related to the catalytic effect between the ions of equal charge sign, brought about by the addition of polyelectrolyte to electrolyte solution.…”

Section: Introductionmentioning

confidence: 99%

Counterion-counterion correlation in the double layer around cylindrical polyions: Counterion size and valency effects

Piñero

Bhuiyan

Reščič

et al. 2007

The Journal of Chemical Physics

View full text Add to dashboard Cite

Monte Carlo simulation and Poisson-Boltzmann results on some aspects of structure and thermodynamics of aqueous polyelectrolyte solutions are presented. The polyelectrolyte solution is described by an infinitely long cylindrical polyion surrounded by counterions modeled as rigid ions moving in a continuum dielectric. Ion-ion correlations in the form of volume average of the counterion-counterion distribution function in the double layer surrounding the polyion are reported for mono- and divalent counterions and for a range of polyion concentrations and charge density parameters in each case. These results confirm again strong influence of the charge density parameter of polyions on properties of polyelectrolyte solutions. The structural information is supplemented by the calculated thermodynamic properties such as osmotic coefficients and heats of dilutions; the latter quantity has not been examined yet in detail by computer simulations. The results are discussed in view of the existing experimental data from the literature for these properties.

show abstract

“…In some earlier papers [12,20]we studied double layer systems using the anisotropic RHNC approximation with an inhomogeneous hard sphere¯uid as a reference system. In our implementation of this theory the density pro® le for the reference system is set equal to that of the real electrolyte system and an anisotropic bridge function is calculated in the Percus± Yevick approximation (which is very good for hard spheres).…”

Section: Introductionmentioning

confidence: 99%

Ion-ion correlations in electric double layers from Monte Carlo simulations and integral equation calculations Part 2. Case of added salt

Greberg¹,

Kjellander²,

Åkesson³

1997

Molecular Physics

Self Cite

View full text Add to dashboard Cite

Anisotropic ion± ion distribution functions g ij ( R 1, R 2 ), where R 1 and R 2 are the positions of ions of species i and j respectively, and various other properties of electric double layer systems have been calculated by simulation and integral equation methods. The system is composed of a 1 : 1 or 2 : 1 electrolyte solution between two planar walls with rather high surface charge density (0 . 267 C m -2 ) and in equilibrium with a bulk electrolyte solution with a certain concentration (1 . 0 m or 2 . 0 m). In the integral equation calculations, the hypernetted chain (HNC) or the reference hypernetted chain ( RHNC) closure has been applied for the ion± ion distribution functions in the inhomogeneous electrolyte (the so-called anisotropic HNC or RHNC approximations). The Widom test particle technique has been used to calculate the ion± ion distribution functions in the simulations. The results of the anisotropic RHNC calculations and the simulations are in almost perfect agreement throughout (they virtually coincide). The HNC approximation is almost as good as the RHNC approximation for 2 : 1 electrolytes, but it is not as good for 1 : 1 electrolytes due to the higher packing density of the monovalent counterions near the surfaces. The excellent results for the pair distributions ensures that thermodynamic properties calculated in the RHNC approximation will be very good. The double layer interaction pressure, which is sensitive to details of the distributions, is indeed in excellent agreement with the simulations. The results also show that the Widom technique is successful for calculating pair distributions for inhomogeneous electrolytes by simulation.

show abstract

Ion-ion correlations in electric double layers from Monte Carlo simulations and integral equation calculations

Cited by 24 publications

References 25 publications

Faceting ionic shells into icosahedra via electrostatics

Faceting ionic shells into icosahedra via electrostatics

Counterion-counterion correlation in the double layer around cylindrical polyions: Counterion size and valency effects

Ion-ion correlations in electric double layers from Monte Carlo simulations and integral equation calculations Part 2. Case of added salt

Contact Info

Product

Resources

About