Related papers: Local theory for ions in binary liquid mixtures
Realistic modeling of ionic systems necessitates taking explicitly account of many-body effects. In molecular dynamics simulations, it is possible to introduce explicitly these effects through the use of additional degrees of freedom. Here…
Based on primitive model computer simulations with explicit microions, we calculate the effective interactions in a binary mixture of charged colloids with species $A$ and $B$ for different size and charge ratios. An optimal pairwise…
A recently proposed local second contact value theorem [Henderson D., Boda D., J. Electroanal. Chem., 2005, 582, 16] for the charge profile of an electric double layer is used in conjunction with the existing Monte Carlo data from the…
The interaction of charges in dielectric materials is screened by the dielectric constant of the bulk dielectric. In dielectric theories, screening is assigned to the surface charge appearing from preferential orientations of dipoles along…
In this paper, we present a continuation of our research on modeling electrolyte solutions within charged slit pores. We make use of the model developed by Blossey et al., which takes into account the structural interactions between ions…
The effective pair potentials between different kinds of dendrimers in solution can be well approximated by appropriate Gaussian functions. We find that in binary dendrimer mixtures the range and strength of the effective interactions…
A binary mixture of oppositely charged components confined to a plane such as cationic and anionic lipid bilayers may exhibit local segregation. The relative strength of the net short range interactions, which favors macroscopic…
We discuss a possible form for a theory akin to local density functional theory, but able to produce van der Waals energies in a natural fashion. The usual Local Density Approximation (LDA) for the exchange and correlation energy $E_{xc}$…
In this paper we propose an extension of the Cahn method to binary mixtures and study the problem of wetting near a two-phase critical point without any assumption on the form of intermolecular potentials. A comparison between Cahn's method…
The classical Poisson-Boltzmann (PB) theory of electrolytes assumes a dilute solution of point charges with mean-field electrostatic forces. Even for very dilute solutions, however, it predicts absurdly large ion concentrations (exceeding…
Molecular dynamics simulations have been used to study a collective atomic transport phenomenon by repeated Ar$^+$ irradiations in the Ti/Pt interfacial system. The ion-induced injection of surface atoms to the bulk, the ejection of bulk…
We investigate the phase diagram of a two-component associating fluid mixture in the presence of selectively adsorbing substrates. The mixture is characterized by a bulk phase diagram which displays peculiar features such as closed loops of…
The statistical thermodynamics of binary mixtures of polyatomic species was developed on a generalization in the spirit of the lattice-gas model and the quasi-chemical approximation (QCA). The new theoretical framework is obtained by…
A theory is constructed for dense ionic solutions near charged planar walls that is valid for strong inter-ionic correlations. This theory predicts a fluctuation-induced, first-order transition and spontaneous charge density ordering at the…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
In this paper we develop a simple theory to study the effects of ionic size on ionic distributions around a charged spherical particle. We include a correction to the regular Poisson-Boltzmann equation in order to take into account the size…
Experimental measurements of interactions in ionic liquids and concentrated electrolytes over the past decade or so have revealed simultaneous monotonic and oscillatory decay modes. These observations have been hard to interpret using…
Ions in ionic liquids and concentrated electrolytes reside in a crowded, strongly-interacting environment, leading to the formation of discrete layers of charges at interfaces. Here, we propose a continuum theory that captures the…
Ion mixtures require an exclusion core to avoid collapse. The Debye Hueckel theory, where ions are point charges, is accurate only in the limit of infinite dilution. The MSA is the embedding of hard cores into DH, is valid for higher…
Except for small molecules, it is impossible to solve many electrons systems without imposing severe approximations. If the configuration interaction approaches (CI) or Coupled Clusters techniques \cite{FuldeBook} are applicable for…