Related papers: Theory of polyzwitterion conformations
The structure of polyelectrolytes is highly sensitive to small changes in the interactions between its monomers. In particular, interactions mediated by counterions play a significant role, and are affected by both specific molecular…
The charge inversion phenomenon is studied by molecular dynamics simulations, focusing on size and valence asymmetric salts, and a threshold of surface charge density for charge inversion. The charge inversion criteria by the…
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…
We investigate the screening properties of Gaussian charge models of electrolyte solutions by analysing the asymptotic behaviour of the pair distribution functions. We use a combination of Monte-Carlo simulations with the hyper-netted chain…
We consider a dipolar Bose-Einstein condensate trapped in an array of two-well systems with an arbitrary orientations of the dipoles relative to the system's axis. The system can be built as a chain of local traps sliced into two parallel…
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…
The effective elasticity of highly charged stiff polyelectrolytes is studied in the presence of counterions, with and without added salt. The rigid polymer conformations may become unstable due to an effective attraction induced by…
We numerically investigate the collision dynamics and deformation behaviors of double-core compound droplet pairs within confined shear flows using free-energy-based lattice Boltzmann method. While significant research has advanced our…
Dielectric properties are intimately related to the content and composition of the liquid phase present in micro- and mesoporous materials. The presence of ions is recognized to affect the dielectric response of electrolytes in a complex…
The static dielectric properties of dense ionic fluids, e.g., room temperature ionic liquids (RTILs) and inorganic fused salts, are investigated on different length scales by means of grandcanonical Monte Carlo simulations. A generally…
We present a theoretical model to study the effect of counterion size on the effective charge, size, and thermodynamic behavior of a single, isolated, and flexible polyelectrolyte (PE) chain. We analyze how altering counterion size modifies…
In this article, we report a fully ab initio variational Monte Carlo study of the linear, and periodic chain of Hydrogen atoms, a prototype system providing the simplest example of strong electronic correlation in low dimensions. In…
Recent molecular simulation and integral equation results alkali-halide ion pair potentials-of-mean-force in water are discussed. Dielectric model calculations are implemented to check that these models produce that characteristic structure…
The persistence length of a single, strongly charged, stiff polyelectrolyte chain is investigated theoretically. Path integral formulation is used to obtain the effective electrostatic interaction between the monomers. We find significant…
Polyelectrolyte complexation plays an important role in materials science and biology. The internal structure of the resultant polyelectrolyte complex (PEC) phase dictates properties such as physical state, response to external stimuli, and…
Phase separation in salt-free symmetric mixtures of oppositely charged rodlike polyelectrolytes is studied using quasi-analytical calculations. Stability analyses for the isotropic-isotropic and the isotropic-nematic phase transitions in…
The system with externally polarized dipole molecules at half-filling moving along a one-dimensional zig-zag chain is studied theoretically, including the ground-state phase diagram. The dipoles are oriented in-plane. Together with the…
The behavior of electrolyte solutions close to a charged surface is studied theoretically. A modified Poisson-Boltzmann equation which takes into account the volume excluded by the ions in addition to the electrostatic interactions is…
We study the variation of the dielectric response of a dielectric liquid (e.g. water) when a salt is added to the solution. Employing field-theoretical methods we expand the Gibbs free-energy to first order in a loop expansion and calculate…
Ionic solutions are often regarded as fully dissociated ions dispersed in a polar solvent. While this picture holds for dilute solutions, at higher ionic concentrations, oppositely charged ions can associate into dimers, referred to as…