On the modified Poisson-Boltzmann closure for primitive model electrolytes at high concentration

Article Chemistry, Physical

A Systematic Way to Extend the Debye-Huckel Theory beyond Dilute Electrolyte Solutions

Tiejun Xiao et al.

Summary: An extended Debye-Hiickel theory with a fourth-order gradient term is developed for electrolyte solutions, where the electric potential problem is solved using boundary conditions based on the continuity conditions at the dielectric boundary. The theory is successfully demonstrated when applied to various models of electrolyte solutions, showing effective results in calculating electrostatic solvation energies.

JOURNAL OF PHYSICAL CHEMISTRY A (2021)

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Article Chemistry, Physical

Primitive model electrolytes in the near and far field: Decay lengths from DFT and simulations

P. Cats et al.

Summary: In this study, the Restricted Primitive Model for aqueous electrolytes was revisited to investigate the decay lengths of ionic density profiles near a planar electrode. Classical Density Functional Theory was used along with Integral Equation Theory and Molecular Dynamics simulations to make predictions and comparisons, revealing significant differences in decay lengths between different models in the far field. The results suggest that explanations for anomalously large decay lengths found in surface force measurements require considerations beyond primitive models.

JOURNAL OF CHEMICAL PHYSICS (2021)

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Article Chemistry, Physical