Related papers: Phase Separation of Charge-Stabilized Colloids: A …
In this work we focus on the study of phase separation in the zero-bandwidth extended Hubbard with nearest-neighbors intersite Ising-like magnetic interactions $J$ and on-site Coulomb interactions $U$. The system has been analyzed by means…
Conformational properties of a single flexible polyelectrolyte chain in a poor solvent are studied using constant temperature molecular dynamics simulation. The effects of counterions are explicitly taken in to account. Structural…
We study the liquid-vapor phase diagram and the structural properties of discrete potential fluids by means of Gibbs ensemble simulations and integral equations theory. We consider three discrete fluids, namely, the square well (SW), the…
We present a hybrid method for the simulation of colloidal systems, that combines molecular dynamics (MD) with the Lattice-Boltzmann (LB) scheme. The LB method is used as a model for the solvent in order to take into account the…
DNA is now firmly established as a versatile and robust platform for achieving synthetic nanostructures. While the folding of single molecules into complex structures is routinely achieved through engineering basepair sequences, much less…
In charged colloidal suspensions, the competition between square-well attraction and long-range Yukawa repulsion leads to various stable domains and Wigner supercrystals. Using a continuum model and symmetry arguments, a phase diagram of…
We develop a new approach to determining LJ-EAM potentials for alloys and use these to determine the solid-liquid phase diagrams for binary metallic alloys using Kofke's Gibbs-Duhem integration technique combined with semigrand canonical…
We use numerical simulations to study the phase behavior of self-propelled spherical and dumbbellar particles interacting via micro-phase separation inducing potentials. Our results indicate that under the appropriate conditions, it is…
We employ a novel Monte Carlo simulation scheme to elucidate the stabilization of neutral colloidal microspheres by means of highly-charged nanoparticles [V. Tohver et al., Proc. Natl. Acad. Sci. U.S.A. 98, 8950 (2001)]. In accordance with…
Motility-induced phase separation (MIPS) arises generically in fluids of self-propelled particles when interactions lead to a kinetic slowdown at high densities. Starting from a continuum description of scalar active matter, akin to a…
We study the adsorption of primitive model electrolytes into a layered slit system using grand canonical Monte Carlo simulations. The slit system contains a series of charged membranes. The ions are forbidden from the membranes, while they…
Using the collective variables theory, we study the effect of competition between Coulomb and dispersion forces on the gas-liquid phase behaviour of a model ionic fluid, i.e. a charge-asymmetric primitive model with additional short-range…
By means of lattice-based Monte Carlo simulations, we address properties of two-component lipid membranes on the experimentally relevant spatial scales of order of a micrometer and time intervals of order of a second, using DMPC/DSPC lipid…
We consider a one-dimensional model allowing analytical derivation of the effective interactions between two charged colloids. We evaluate exactly the partition function for an electroneutral salt-free suspension with dielectric jumps at…
We investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system…
Molecular dynamics (MD) simulations are used to determine the diffusion coefficients, electrophoretic mobilities and electrical conductivity of a charged colloidal suspension in the salt-free regime as a function of the colloid charge. The…
We present a novel method for the accurate numerical determination of the phase behavior of fluid mixtures having large particle size asymmetries. By incorporating the recently developed geometric cluster algorithm within a restricted Gibbs…
Continuum Monte-Carlo simulations at constant pressure are performed on short chain molecules at surfaces. The rodlike chains, consisting of seven effective monomers, are attached at one end to a flat twodimensional substrate. It is found…
We present a path integral Monte Carlo method which is the full quantum analogue of the Gibbs ensemble Monte Carlo method of Panagiotopoulos to study the gas-liquid coexistence line of a classical fluid. Unlike previous extensions of Gibbs…
A self-consistent theory of bulk electrolytes incorporating electrostatic and hard-core interactions on an equal level is applied to the two-dimensional Coulomb liquid with finite ion size. The ionic pair distributions, the structure…