In this chapter, we review our recent theoretical work on the formation of polyelectrolyte multilayers. The first layer is obtained by polyelectrolyte adsorption on a surface with an opposite charge. The adsorbed polyelectrolyte charge is sufficient to invert the charge of the surface. Each subsequent layer is bound to the previous one by the formation of a polyelectrolyte complex. Using a Deby...

Dense suspensions of small strongly interacting particles are complex systems that are rarely understood on the microscopic level. We investigate properties of dense suspensions and sediments of small spherical Al2O3 particles in a shear cell by means of a combined molecular-dynamics and stochastic rotation dynamics simulation. We study structuring effects and the dependence of the suspension's...

Much progress has been achieved on quantitative assessment of electrostatic interactions on the all-atom level by molecular mechanics and dynamics, as well as on the macroscopic level by models of continuum solvation. Bridging of the two representations-an area of active research-is necessary for studying integrated functions of large systems of biological importance. Following perspectives of ...

Hot potassium carbonate (PC) solution in comparison with amine solution had a decreased energy of regeneration and a high chemical solubility of . To present vapor and liquid equation (VLE) of this system and predict  solubility, the ion specific non-electrolyte Wilson-NRF local composition model (isNWN) was used in this study; the framework of this model was molecular. Therefore, it was suitab...

In this research, the protonation constant value of tannic acid was determined at 25 °C and different ionic strengths (0.1 to 0.7 mol/dm3 NaCl) using potentiometric titration technique. The dependence of protonation constant on ionic strength was modeled and discussed by a Debye-Hückel type equation. Then, based on the obtained data from experiments, the minimizing Sum o...

We investigate the properties of rigid polyelectrolyte solutions in the presence of monovalent salt. The free energy within the Debye-Hückel-Bjerrum (DHBj) theory (Fisher, M. E.; Levin, Y. Phys. Rev. Lett. 1993, 71, 3826) is constructed. It is found that at thermodynamic equilibrium the polyelectrolyte solution consists of clusters composed of one polyion and various counterions. The distributi...

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Nonlinear effects in screening a highZ grain immersed in a plasma background were investigated by means of microscopic Monte-Carlo simulations and within the Poisson-Boltzmann theory. A distinct difference from the linear Debye-Hückel approximation was detected in the case of a strong plasma-grain coupling. It effected in the accumulation of the induced plasma charge on the grain surface, accom...

We fit finite-temperature path integral Monte Carlo calculations of the exchange-correlation energy of the 3D finite-temperature homogeneous electron gas in the warm-dense regime [rs ≡ (3/4πn)1/3a−1 B < 40 and ≡ T/TF > 0.0625]. In doing so, we construct a Padé approximant which collapses to Debye-Hückel theory in the high-temperature, low-density limit. Likewise, the zero-temperature limit matc...

The accuracy of the hypernetted chain theory for mixtures of iron nuclei and protons in a charge-neutralizing background is demonstrated by comparison with molecular dynamics calculations. Near critical conditions the Debye-Hückel approximation fails to converge, even with second-order concentration corrections. The critical conditions, determined by assuming a uniform electron gas background, ...