September 26, 2019
Journal Article

Poisson-Boltzmann Theory with Non-Linear Ion Correlations

Mao Su
Zhijie Xu
Yanting Wang
The Poisson-Boltzmann (PB) theory is widely used to depict ionic systems in a mean-field manner without considering the correlations between ions. A modified theory including ion correlation effect while retaining the simplicity of the original PB theory is desired. Although recent theoretical efforts successfully incorporate ion correlations into the PB equation as the self-energy, the results deviate significantly from our molecular dynamics (MD) simulation results due to the linear form of the self-energy. We herein reinterpret the self-energy term from a physics point of view, on the basis of which we present a new way for incorporating ion correlations into the original PB equation by utilizing the Green’s function with a non-linear form of the self-energy. Justified by our MD simulation results, our modified PB theory with non-linear ion correlations surpasses linearly formed modified PB theories.

Revised: September 26, 2019 | Published: September 4, 2019

Su M., Z. Xu, and Y. Wang. 2019. "Poisson-Boltzmann Theory with Non-Linear Ion Correlations." Journal of Physics: Condensed Matter 31, no. 35:Article Number 355101. PNNL-SA-137901. doi:10.1088/1361-648X/ab24a9