相关论文: Effective charge, collapse and the critical point …
A theoretical model of vapor-liquid phase transition in a system of charged hard cores of different diameters is suggested (with the parameters of the transition obtained in a number of studies using the Monte Carlo method). The model is…
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…
The adsorption of highly \textit{oppositely} charged flexible polyelectrolytes onto a charged spherical surface is investigated by means of Monte Carlo simulations in a fashion which resembles the layer-by-layer deposition technique…
We study the structure of complexes formed between ionic surfactants (SF) and a single oppositely charged polyelectrolyte (PE) chain. For our computer simulation we use the ``primitive'' electrolyte model: while the polyelectrolyte is…
Conformation of single polyelectrolytes in tetravalent salt solutions is investigated under the framework of a coarse-grained model, using Langevin dynamics simulations. The chain size, studied by the radius of gyration, shows three…
In many biological processes highly charged biomolecules are adsorbed into oppositely charged surfaces of macroions and membranes. They form strongly correlated structures close to the surface which can not be explained by the conventional…
We present a short overview over recent MD simulations of systems of fully flexible polyelectrolyte chains with explicitly treated counter ions using the full Coulomb potential. The main emphasis is given on the conformational properties of…
Adsorption of multivalent counterions on the charged surface of a macroion is known to lead to inversion of the macroion charge due to the strong lateral correlations of counterions. We consider a nontrivial role of the excluded volume of…
The transport of polyelectrolytes confined by oppositely charged surfaces and driven by a constant electric field is of interest in studies of DNA separation according to size. Using molecular dynamics simulations that include surface…
By using the generalized version of the Shell Theorem analytical equations are derived to calculate the electric energy of a charged sphere and the field energy of the electrolyte inside and around the sphere. These electric energies are…
We consider the phase behavior of polymeric systems by calculating the structure factors beyond the Random Phase Approximation. The effect of this correction to the mean-field RPA structure factor is shown to be important in the case of…
The adsorption of flexible and highly charged polyelectrolytes onto oppositely charged planar surfaces is investigated by means of Monte Carlo simulations. The effect of image forces stemming from the dielectric discontinuity at the…
Titration of methacrylic acid / ethyl-acrylate copolymers is studied experimentally and theoretically. At low salt concentrations, this polyacid exhibits a plateau in the titration curve below the neutralization point. The plateau has been…
The build up of polyelectrolyte multilayers (PEMs) was observed by a silicon-on-insulator (SOI) based thin film resistor. Differently charged polyelectrolytes adsorbing to the sensor surface result in defined potential shifts, which…
Chain-like macromolecules (polymers) show characteristic adsorption properties due to their flexibility and internal degrees of freedom, when attracted to surfaces and interfaces. In this review we discuss concepts and features that are…
In titration experiments with NaOH we have determined the full phase diagram of charged colloidal spheres in dependence on the particle density n, the particle effective charge Zeff and the concentration of screening electrolyte c using…
A relativistic version of the effective charge model for computation of observable characteristics of multi-electron atoms and ions is developed. A complete and orthogonal Dirac hydrogen basis set, depending on one parameter -- effective…
Organic electrochemical transistors are extensively studied for applications ranging from bioelectronics to analog and neuromorphic computing. Despite significant advances, the fundamental interactions between the polymer semiconductor…
The electrical double layer (EDL) is fundamental to the operation of devices for electrochemical energy storage and conversion. Existing models of EDL in solid electrolytes focus predominantly on the space charge layer and lack a complete…
My means of extensive Monte Carlo simulations the mean radius of gyration and the end-to-end distance are calculated for a single chain in a solvent over a broad range of volume fractions, pressures and temperatures. Our results indicate…