Related papers: Shell formation in short like-charged polyelectrol…
The physical chemistry of liquid-liquid phase separation (LLPS) of polymer solutions bears directly on the assembly of biologically functional droplet-like bodies from proteins and nucleic acids. These biomolecular condensates include…
We use a coarse-grained molecular dynamics model to study the electrophoretic behaviour of flexible polyelectrolyte chains. We first characterize the static properties of the model with respect to the chain length, the polyelectrolyte…
We study the equilibrium density profile of particles in two one-dimensional classical integrable models, namely hard rods and the hyperbolic Calogero model, placed in confining potentials. For both of these models the inter-particle…
As a model of soft confinement for polymers, we investigated equilibrium shapes of a flexible vesicle that contains a phase-separating polymer solution. To simulate such a system, we combined the phase field theory (PFT) for the vesicle and…
A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…
The spatial structure of an ultra-low emittance electron bunch in a plasma wakefield blowout regime is studied. The full Li\'{e}nard-Wiechert potentials are considered for mutual inter-particle interactions in the framework of the…
We investigate, within a local density functional theory formalism, the interactions between like-charged polyions immersed in a confined electrolyte. We obtain a simple condition for a repulsive effective pair potential, that can be…
We study a model in which particles interact with short-ranged attractive and long-ranged repulsive interactions, in an attempt to model the equilibrium cluster phase recently discovered in sterically stabilized colloidal systems in the…
A common approach to study nucleation rates is the estimation of free-energy barriers. This usually requires knowledge about the shape of the forming droplet, a task that becomes notoriously difficult in macromolecular setups starting with…
The shell structures for weakly interacting fermions in harmonic oscillator traps at zero temperature undergo several transitions depending on the number of particles in the trap and their interaction strength. Calculations of the one and…
Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. The Coulomb interactions are emulated by harmonic repulsive forces, the force constants being…
We present simulations on charged polymers in poor solvent. First we investigate in detail the dilute concentration range with and without imposed extension constraints. The resulting necklace polymer conformations are analyzed in detail.…
Understanding the electrodes' surface morphology influence on the ions' distribution is essential for designing the supercapacitors with enhanced energy density characteristics. We develop a model for the structure of electrolytes near the…
We study analytically the development of gravitational instability in an expanding shell having finite thickness. We consider three models for the radial density profile of the shell: (i) an analytic uniform-density model, (ii) a…
The Electron Localization Function (ELF) by Becke and Edgecombe [J. Chem. Phys. {\bf 92}, 5397 (1990)] is routinely adopted as a descriptor of atomic shells and covalent bonds. Since the ELF and its related quantities find useful…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
The results of a numerical investigation of fluidized beds of spherical particles in a narrow vertical cylindrical pipe, with particular attention to the spontaneous settling along the wall, are reported. Starting from a steady fluidized…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…
With few systems of technological interest having been studied as extensively as elemental silicon, there currently exists a wide disparity between the number of predicted low-energy silicon polymorphs and those, which have been…
By using the Debye screened potential a generalized version of Newton's Shell Theorem is developed and analytical equations are derived to calculate i) the potential of a charged sphere surrounded by electrolyte, ii) the potential of two…