We study the counterion distribution around a spherical macroion and its osmotic pressure in the framework of the recently developed Debye-Hückel-hole-cavity (DHHC) theory. This is a local density functional approach which incorporates correlations into Poisson-Boltzmann theory by adding a free energy correction based on the one-component plasma. We compare the predictions for ion distribution and osmotic pressure obtained by the full theory and by its zero temperature limit with Monte Carlo simulations. They agree excellently for weakly developed correlations and give the correct trend for stronger ones. In all investigated cases the DHHC theory and its computationally simpler zero temperature limit yield better results than the Poisson-Bo...
An improved density functional theory (DFT) for an inhomogeneous charged system (including electroly...
9 pags., 8 figs., 1 tab.Using classical density functional theory (DFT) we analyze the structure of ...
Comparisons are made among Molecular Dynamics (MD), Classical Density Functional Theory (c-DFT), and...
We study the counterion distribution around a spherical macroion and its osmotic pressure in the fra...
We study the counterion distribution around a spherical macroion and its osmotic pressure in the fr...
We study the effect of correlations due to hardcore effects in the distribution of ions around a sph...
Abstract. We investigate numerically a Density Functional Theory (DFT) for strongly confined ionic s...
The density functional and modified Poisson-Boltzmann descriptions of a spherical (electric) double ...
We investigate the effect of excluded-volume interactions on the electrolyte distribution around a c...
The distribution of an electrolyte solution close to a charge macroion is investigated theoretically...
A theory is proposed which allows us to calculate the distribution of the multivalent counterions ar...
We investigate numerically a Density Functional Theory (DFT) for strongly confined ionic solutions i...
We report the coupled effects of macroion charge discretization and counterion valence in the primit...
ABSTRACT: Comparisons are made among Molecular Dynamics (MD), Classical Density Functional Theory (c...
In this paper, we develop a simple theory to study the effects of ionic size on ionic distributions ...
An improved density functional theory (DFT) for an inhomogeneous charged system (including electroly...
9 pags., 8 figs., 1 tab.Using classical density functional theory (DFT) we analyze the structure of ...
Comparisons are made among Molecular Dynamics (MD), Classical Density Functional Theory (c-DFT), and...
We study the counterion distribution around a spherical macroion and its osmotic pressure in the fra...
We study the counterion distribution around a spherical macroion and its osmotic pressure in the fr...
We study the effect of correlations due to hardcore effects in the distribution of ions around a sph...
Abstract. We investigate numerically a Density Functional Theory (DFT) for strongly confined ionic s...
The density functional and modified Poisson-Boltzmann descriptions of a spherical (electric) double ...
We investigate the effect of excluded-volume interactions on the electrolyte distribution around a c...
The distribution of an electrolyte solution close to a charge macroion is investigated theoretically...
A theory is proposed which allows us to calculate the distribution of the multivalent counterions ar...
We investigate numerically a Density Functional Theory (DFT) for strongly confined ionic solutions i...
We report the coupled effects of macroion charge discretization and counterion valence in the primit...
ABSTRACT: Comparisons are made among Molecular Dynamics (MD), Classical Density Functional Theory (c...
In this paper, we develop a simple theory to study the effects of ionic size on ionic distributions ...
An improved density functional theory (DFT) for an inhomogeneous charged system (including electroly...
9 pags., 8 figs., 1 tab.Using classical density functional theory (DFT) we analyze the structure of ...
Comparisons are made among Molecular Dynamics (MD), Classical Density Functional Theory (c-DFT), and...