Poisson-Boltzmann theory with non-linear ion correlations

Mao Su; Zhijie Xu; Yanting Wang

doi:10.1088/1361-648x/ab24a9

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arXiv · 1711.04949

Poisson-Boltzmann theory with non-linear ion correlations

Mao Su·Zhijie Xu·Yanting Wang

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Abstract

The Poisson-Boltzmann (PB) theory is widely used to depict ionic systems. As a mean-field theory, the PB theory neglects the correlation effect in the ionic atmosphere and leads to deviations from experimental results as the concentration or charge valance increases. A modified PB theory including ion correlation effect while retaining its simplicity is critical for many important applications in which ion correlation effect can be significant. In this paper, we present a new model to incorporate ion correlations into the original PB equation by utilizing the Green's function with a non-linear form of the self-energy, which is different from the linear self-energy equation obtained by the Field-Theoretic (FT) approach. Both equations are solved numerically and compared with our molecular dynamics (MD) simulation. The co-ion distribution calculated by the FT approach deviates significantly from the MD simulation, while our results for both counter-ion and co-ion distributions are justified by the MD simulation.

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BibTeX RIS

Mao Su, Zhijie Xu, Yanting Wang. 2017-11-14. Poisson-Boltzmann theory with non-linear ion correlations. https://doi.org/10.1088/1361-648x%2Fab24a9

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