Density functional theory for the distribution of small ions around polyions

Article Abstract:

A study was conducted to investigate a density functional theory (DFT) approach to the polyelectrolyte system where the hard sphere contribution to the excess free energy is measured through a nonperturbative weighted density approximation and the electrical contribution is computed by perturbation with respect of the uniform fluid. The DFT was found to agree well with Monte Carlo simulations for the density distribution of monovalent, divalent and mixed salts around charged cylinders. Results also showed that the DFT is more accurate than the Poisson-Boltzmann and HNC theories for divalent and mixed salts.

Methods, Ions, Density functionals, Density functional theory, Salts

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Integral equation theory for symmetric nonadditive hard sphere mixtures

Article Abstract:

An integral equation theory is presented for the pair correlation functions and phase behavior of symmetric nonadditive hard sphere mixtures with hard sphere diameters given by sigma(sub AA) = sigma(sub BB) = lambda(d) and sigma(sub AB) = d. The theoretical predictions for the pair correlation functions, critical densities, and coexistence curves are in good agreement with the simulation results.

Usage, Fluid dynamics, Integral equations, Linear free energy relationship

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Lateral diffusion of proteins in the plasma membrane: spatial tessellation and percolation theory

Article Abstract:

The computer simulation and analysis by percolation theory which shed light on the significance of structural correlations between obstacles in the obstructed diffusion of proteins in the plasma membrane is presented.

Observations, Cell membranes, Cellular automata, Properties, Percolation, Percolation (Hydrology)

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