Related papers: Polarizable molecular interactions in condensed ph…
We study the mobility of a charged colloidal particle in a constant homogeneous electric field by means of computer simulations. The simulation method combines a lattice Boltzmann scheme for the fluid with standard Langevin dynamics for the…
In this paper an effective integrable non-linear model describing the electron spin dynamics in a deformable helical molecule with weak spin-orbit coupling is presented. Non-linearity arises from the electron-lattice interaction and it…
Room temperature ionic liquids are attractive to numerous applications and particularly, to renewable energy devices. As solvent free electrolytes, they demonstrate a paramount connection between the material morphology and Coulombic…
In this work, a force field for several ions in water is proposed. In particular, we consider the cations Li$^+$ , Na$^+$ , K$^+$, Mg$^{2+}$, Ca$^{2+}$ and the anions Cl$^-$, and SO$_4^{2-}$ . These ions were selected as they appear in the…
We develop a theory for the description of ionic liquids (ILs) confined in a porous medium formed by a matrix of immobile randomly placed uncharged particles. The IL is modelled as an electroneutral mixture of hardsphere anions and flexible…
Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatics offer a simple description of the induced charge density…
The particles of electrorheological fluids can be modelled as dielectric spheres (DS) immersed in a continuum dielectric. When an external field is applied, polarization charges are induced on the surfaces of the spheres and can be…
The paper deals with the homogenization of deformable porous media saturated by two-component electrolytes. The model relevant to the microscopic scale describes steady states of the medium while reflecting essential physical phenomena,…
By a combination of Monte Carlo simulations and analytical calculations, we investigate the effective interactions between highly charged planar interfaces, neutralized by mobile counterions (salt-free system). While most previous analysis…
Energy functions for pure and heterogenous systems are one of the backbones for molecular simulation of condensed phase systems. With the advent of machine learned potential energy surfaces (ML-PESs) a new era has started. Statistical…
We consider a polaron model where molecular \emph{rotations} are important. Here, the usual hopping between neighboring sites is affected directly by the electron-phonon interaction via a {\em twist-dependent} hopping amplitude. This model…
We derive a hydrodynamic description of metric-free active matter: starting from self-propelled particles aligning with neighbors defined by "topological" rules, not metric zones, -a situation advocated recently to be relevant for bird…
Theories of solvation free energies often involve electrostatic potentials at the position of a solute charge. Simulation calculations that apply cutoffs and periodic boundary conditions based on molecular centers result in center-dependent…
According to extensive experimental findings, the Ginzburg temperature $t_{G}$ for ionic fluids differs substantially from that of nonionic fluids [Schr\"oer W., Weig\"{a}rtner H. 2004 {\it Pure Appl. Chem.} {\bf 76} 19]. A theoretical…
We study the vapour-liquid phase behaviour of an ionic fluid confined in a random porous matrix formed by uncharged hard sphere particles. The ionic fluid is modelled as an equimolar binary mixture of oppositely charged equisized hard…
Massively-parallel molecular dynamics simulation is applied to systems containing electrolytes, vapour-liquid interfaces, and biomolecules in contact with water-oil interfaces. Novel molecular models of alkali halide salts are presented and…
We consider an osmotic equilibrium between bulk solutions of polyelectrolyte bounded by semipermeable membranes and separated by a thin film of salt-free liquid. Although the membranes are neutral, the counter-ions of the polyelectrolyte…
We perform computational investigations of electrolyte-mediated interactions of charged colloidal particles confined within nanochannels. We investigate the role of discrete ion effects, valence, and electrolyte strength on colloid-wall…
We show that the interaction of an oil-dispersed colloidal particle with an oil-water interface is highly tunable from attractive to repulsive, either by varying the sign of the colloidal charge via charge regulation, or by varying the…
We consider a confined sheared active polar liquid crystal with a uniform orientation and study the effect of variations in the magnitude of polarization. Restricting our analysis to one-dimensional geometries, we demonstrate that with…