Related papers: Shell formation in short like-charged polyelectrol…
The correlation buildup and the formation dynamics of the shell structure in a spherically confined one-component plasma are studied. Using Langevin dynamics simulations the relaxation processes and characteristic time scales and their…
Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401…
Using a continuum description, we account for fluctuations in the ionic solvent surrounding a Gaussian, charged chain and derive an effective short-ranged potential between the charges on the chain. This potential is repulsive at short…
Similarly-charged polyelectrolytes are known to attract each other and aggregate into bundles when the charge density of the polymers exceeds a critical value that depends on the valency of the counterions. The dynamics of aggregation of…
Helical motifs are ubiquitious in macromolecular systems. The mechanism of spontaneous emergence of helicity is unknown, especially in cases where torsional interactions are absent. Emergence of helical order needs coordinated organization…
We study theoretically using scaling arguments the behavior of polyelectrolyte gels in poor solvents. Following the classical picture of Katchalsky, our approach is based on single chain elasticity but it accounts for the recently proposed…
Equilibrium particle densities near a hard wall are studied for a quantum fluid made of point charges which interact via Coulomb potential without any regularization. In the framework of the grand-canonical ensemble, we use an equivalence…
We develop a first-principle equation of state of salt-free polyelectrolyte solution in the limit of infinitely long flexible polymer chains in the framework of a field-theoretical formalism beyond the linear Debye-Hueckel theory and…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
We enumerate all minimal energy packings (MEPs) for small single linear and ring polymers composed of spherical monomers with contact attractions and hard-core repulsions, and compare them to corresponding results for monomer packings. We…
We present a study on buckling of colloidal particles, including experimental, theoretical and numerical developments. Oil-filled thin shells prepared by emulsion templating show buckling in mixtures of water and ethanol, due to dissolution…
We study the periodic buckling patterns that emerge when elastic shells are subjected to geometric confinement. Residual swelling provides access to range of shapes (saddles, rolled sheets, cylinders, and spherical sections) which vary in…
Configurations of a single semiflexible polymer is studied when it is pushed into a nanochannel in the case where the polymer persistence length $l_p$ is much longer than the channel diameter $D$, i.e. $l_p/D \gg 1$. Using numerical…
The determination of the effective Coulomb interactions to be used in low-energy Hamiltonians for materials with strong electronic correlations remains one of the bottlenecks for parameter-free electronic structure calculations. We propose…
We study numerically the configuration space at low energy of electron glasses. We consider systems with Coulomb interactions, short-range interactions and no interactions. First, we calculate the integrated density of configurations as a…
We characterize the dynamics of an electrolyte embedded in a varying-section channel under the action of a constant external electrostatic field. By means of molecular dynamics simulations we determine the stationary density, charge and…
We study the effective interaction between differently charged polyelectrolyte-colloid complexes in electrolyte solutions via Monte Carlo simulations. These complexes are formed when short and flexible polyelectrolyte chains adsorb onto…
We have studied structure formation in a confined block copolymer melt by means of dynamic density functional theory (DDFT). The confinement is two-dimensional, and the confined geometry is that of a cylindrical nanopore. Although the…
Constant temperature molecular dynamics simulations were used to study solutions of flexible polyelectrolyte chains at nonzero concentrations with explicit counterions and unscreened coulombic interactions. Counterion condensation, measured…
In the framework of the grand-canonical ensemble of statistical mechanics, we give an exact diagrammatic representation of the density profiles in a classical multicomponent plasma near a dielectric wall. By a reorganization of Mayer…