Comparison of efficient techniques for the simulation of dielectric objects in electrolytes

Gan, Zecheng; Wu, Huanxin; Barros, Kipton; Xu, Zhenli; Luijten, Erik

doi:10.1016/j.jcp.2015.03.019

Cited by 24 publications

(20 citation statements)

References 70 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Computer simulation studies with the primitive model and dielectric boundary Poisson's model with piecewise dielectric coefficient have confirmed that the dielectric boundary does have a significant influence on many-body phenomena, such as charge inversion, like-charge attraction, and electrostatics-driven colloidal self-assembly [21,[25][26][27][28]. Such an approach, however, still has some obvious drawbacks.…”

Section: Introductionmentioning

confidence: 99%

Hybrid Monte Carlo and continuum modeling of electrolytes with concentration-induced dielectric variations

Guan

Gan

et al. 2016

Phys. Rev. E

Self Cite

View full text Add to dashboard Cite

The distribution of ions near a charged surface is an important quantity in many biological and material processes, and has been therefore investigated intensively. However, few theoretical and simulation approaches have included the influence of concentration-induced variations in the local dielectric permittivity of an underlying electrolyte solution. Such local variations have long been observed and known to affect the properties of ionic solution in the bulk and around the charged surface. We propose a hybrid computational model that combines Monte Carlo simulations with continuum electrostatic modeling to investigate such properties. A key component in our hybrid model is a semianalytical formula for the ion-ion interaction energy in a dielectrically inhomogeneous environment. This formula is obtained by solving for the Green's function Poisson's equation with ionic-concentration-dependent dielectric permittivity using a harmonic interpolation method and spherical harmonic series. We also construct a self-consistent continuum model of electrostatics to describe the effect of ionic-concentration-dependent dielectric permittivity and the resulting self-energy contribution. With extensive numerical simulations, we verify the convergence of our hybrid simulation scheme, show the qualitatively different structures of ionic distribution due to the concentration-induced dielectric variations, and compare our simulation results with the self-consistent continuum model. In particular, we study the differences between weakly and strongly charged surfaces and multivalencies of counterions. Our hybrid simulations conform particularly the depletion of ionic concentrations near a charged surface and also capture the charge inversion. We discuss several issues and possible further improvement of our approach for simulations of large charged systems.

show abstract

Section: Introductionmentioning

confidence: 99%

Hybrid Monte Carlo and continuum modeling of electrolytes with concentration-induced dielectric variations

Guan

Gan

et al. 2016

Phys. Rev. E

Self Cite

View full text Add to dashboard Cite

show abstract

“…Between these sizes, it is unclear what produces observed aggregates [7][8][9]. Experiments [10,11], analytic calculations [12,13], and numerical simulations [14][15][16] suggest that electrostatic interactions could produce aggregation in this intermediate range, however like charged grains should repel, and so electrostatic attraction requires charge heterogeneity. It is currently unclear how grains acquire sufficiently dissimilar charges to avoid Coulomb repulsion, and how dissimilar these charges must be to account for the formation of multiparticle aggregates.…”

Section: Introductionmentioning

confidence: 99%

Mechanical equilibrium of aggregates of dielectric spheres

2018

View full text Add to dashboard Cite

Industrial as well as natural aggregation of fine particles is believed to be associated with electrostatics. Yet like charges repel, so it is unclear how similarly treated particles aggregate. To resolve this apparent contradiction, we analyze conditions necessary to hold aggregates together with electrostatic forces. We find that aggregates of particles charged with the same sign can be held together due to dielectric polarization, we evaluate the effect of aggregate size, and we briefly summarize consequences for practical aggregation.

show abstract

“…52 Also, it is possible to precisely calculate the interactions between charged spheres in a dielectric continuum (including polarization effects), given that the spheres have an inner continuum dielectric constant that is different from that of the medium. [54][55][56] However, here we aim to describe the most important features of the system using only simple pairwise potentials.…”

mentioning

confidence: 99%

Ion Correlation Effects in Salt-Doped Block Copolymers

2018

View full text Add to dashboard Cite

We apply classical density functional theory to study how salt changes the microphase morphology of diblock copolymers. Polymers are freely jointed and one monomer type favorably interacts with ions, to account for the selective solvation that arises from different dielectric constants of the microphases. By including correlations from liquid state theory of an unbound reference fluid, the theory can treat chain behavior, microphase separation, ion correlations, and preferential solvation, at the same coarse-grained level. We show good agreement with molecular dynamics simulations.

show abstract

Comparison of efficient techniques for the simulation of dielectric objects in electrolytes

Cited by 24 publications

References 70 publications

Hybrid Monte Carlo and continuum modeling of electrolytes with concentration-induced dielectric variations

Hybrid Monte Carlo and continuum modeling of electrolytes with concentration-induced dielectric variations

Mechanical equilibrium of aggregates of dielectric spheres

Ion Correlation Effects in Salt-Doped Block Copolymers

Contact Info

Product

Resources

About