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Su, M1,2; Xu, ZJ; Wang, YT
Poisson-Boltzmann theory with non-linear ion correlations
AbstractThe 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.
Subject AreaPhysics
MOST Discipline CataloguePhysics, Condensed Matter
Indexed BySCIE
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Document Type期刊论文
Affiliation1.Chinese Acad Sci, Inst Theoret Phys, CAS Key Lab Theoret Phys, 55 East Zhongguancun Rd,POB 2735, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Sch Phys Sci, 19A Yuquan Rd, Beijing 100049, Peoples R China
3.Pacific Northwest Natl Lab, Computat Math Grp, Richland, WA 99352 USA
Recommended Citation
GB/T 7714
Su, M,Xu, ZJ,Wang, YT. Poisson-Boltzmann theory with non-linear ion correlations[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2019,31(35):355101.
APA Su, M,Xu, ZJ,&Wang, YT.(2019).Poisson-Boltzmann theory with non-linear ion correlations.JOURNAL OF PHYSICS-CONDENSED MATTER,31(35),355101.
MLA Su, M,et al."Poisson-Boltzmann theory with non-linear ion correlations".JOURNAL OF PHYSICS-CONDENSED MATTER 31.35(2019):355101.
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