Related papers: Theory of polyzwitterion conformations
This is the first of two parts investigating the Flory-Huggins interaction parameter chi as a function of composition and chain length. Part I encompasses experimental and theoretical work. The former comprises the synthesis of…
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…
In aqueous solutions, dissolved ions interact strongly with the surrounding water, thereby modifying the solution properties in an ion-specific manner. These ion-hydration interactions can be accounted for theoretically on a mean-field…
In this work, an improved methodology for studying interactions of proteins in solution by small-angle scattering, is presented. Unlike the most common approach, where the protein-protein correlation functions $g_{ij}(r)$ are approximated…
This study uses a coarse-grained Monte Carlo algorithm to model and simulate the coadsorption of a binary mixture of counterionic colloids in Gibbs monolayers. These monolayers form at a idealized air-water interface, with one non-soluble…
Molecular dynamics simulations are used to investigate the conformations of a single polymer chain, represented by the Kremer-Grest bead-spring model, in a solution with a Lennard-Jones liquid as the solvent when the interaction strength…
Approximate scattering functions for polydisperse ionic colloidal fluids are obtained by a corresponding states approach. This assumes that all pair correlation functions $g_{\alpha \beta}(r)$ of a polydisperse fluid are conformal to those…
We introduce simple prescriptions of the Yukawa potential to describe the effect of size polydispersity and macroion shielding effect in charged colloidal systems. The solid-liquid phase boundaries were presented with the Lindemann…
Based on the random phase approximation, we develop a molecular theory of self-coacervation in zwitterionic polymer solutions. We show that the interplay between the volume interactions of the monomeric units and electrostatic correlations…
The response of a suspension under a variety of static or alternating external fields strongly depends on the equilibrium electric double layer that surrounds the colloidal particles in the suspension. The theoretical models for salt-free…
We investigate the modification of gas phase ion polarizabilities upon solvation in polar solvents and ionic liquids. To this aim, we develop a classical electrostatic theory of charged liquids composed of solvent molecules modeled as…
We present a recently developed one-dimensional dipole lattice model that accurately captures the key properties of water in narrow nanopores. For this model, we derive three equivalent representations of the Hamiltonian that together yield…
Long-range ion induced water-water correlations were recently observed in femtosecond elastic second harmonic scattering experiments of electrolyte solutions. To further the qualitative understanding of these correlations, we derive an…
The behavior of polyelectrolytes and polyampholytes in semi-dilute solutions is investigated theoretically. Various statistical charge distributions along the polyelectrolyte chains are considered: smeared, annealed, permuted and quenched.…
Modeling the dielectric behavior of molecular materials made up of large pi-conjugated molecules is an interesting and complex task. Here we address linear polarizabilities, and the related dielectric constant, of molecular crystals and…
We study the adsorption-desorption transition of polyelectrolyte chains onto planar, cylindrical and spherical surfaces with arbitrarily high surface charge densities by massive Monte Carlo computer simulations. We examine in detail how the…
Dilute solutions of strongly charged polymer electrolytes undergo, upon addition of multivaltent salt to the solutions, a phase transition from extended conformations to collapsed or bundled ones. Upon further addition of salt they…
We develop a computational method for evaluating the damping of vibrational modes in mono-atomic metallic chains suspended between bulk crystals under external strain. The damping is due to the coupling between the chain and contact modes…
The measurement of azimuthal correlations between two particles is a powerful tool to investigate the properties of strongly-interacting nuclear matter created in ultra-relativistic heavy-ion collisions. We present measurements of di-hadron…
The peculiar crystal structure of one-dimensional molecular solids originates from packing of an array of molecules in which intermolecular interactions are dominantly dispersive, including hydrogen-bond, van der Waals and London-type…