Coupling Poisson–Nernst–Planck and density functional theory to calculate ion flux

By D. Gillespie, W. Nonner, Robert S. Eisenberg. 2002

352 citations recorded by the source corpus.

Subfields: Electrical and Electronic Engineering, Electrochemistry, Molecular Biology

View Paper: https://www.semanticscholar.org/paper/7d338acdbd4f1d351450a03c0a878affcee72494

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Electrical and Electronic Engineering

1. Martin Z. Bazant
2. A. Ajdari
3. M. Kilic
4. Brian D. Storey
5. T. Squires
6. Weishi Liu
7. Chun Liu
8. A. Jungel

In Electrochemistry

1. T. Squires
2. Martin Z. Bazant
3. Tai-Chia Lin
4. M. Kilic
5. Bob Eisenberg
6. Chun Liu
7. YunKyong Hyon
8. A. Ajdari

In Molecular Biology

1. Tai-Chia Lin
2. Weishi Liu
3. Chun Liu
4. Martin Z. Bazant
5. A. Jungel
6. YunKyong Hyon
7. M. Kilic
8. A. Ajdari

Citations in the corpus

• The boundedness-by-entropy principle for cross-diffusion systems (2014, methodology): “This situation occurs, for instance, in the volume-filling Keller-Segel model [48] and in ion-channel modeling [30].”
• Steric effects in the dynamics of electrolytes at large applied voltages. I. Double-layer charging. (2006, methodology): “By writing the ion flux as the gradient of an electrochemical potential obtained from the DFT free energy functional [37] (as we do in Part II, using the much simpler functional of Borukhov et al.”
• A mathematical model for the hard sphere repulsion in ionic solutions (2011, methodology): “There are several types of potential energy for the hard sphere repulsion: for instance, the Yukawa potential, the hard core potential, the repulsive term of Lennard-Jones (LJ) potential, and the hard sphere potential in Rosenfeld’s [35, 36, 52, 53, 54] density functional theory (DFT) of fluids [55,”
• A new approach to the Lennard-Jones potential and a new model: PNP-steric equations (2014, methodology): “To modify the PNP equations, many efforts have been made to combine the energy functional of the PNP equations with the other exclusion terms which may come from liquid state theory and density functional theory [5, 23, 34, 38, 40, 47].”
• Induced-charge electrokinetic phenomena (2003, methodology): “based on density functional theory [107], weighted density approximations [108] or self-consistent correlation functions [109], which involve systems of nonlinear integro-partial differential equations.”
• One-dimensional steady-state Poisson–Nernst–Planck systems for ion channels with multiple ion species (2009, methodology): “The ow through the atomic scale channel is aected by other variables besides the applied boundary potentials in the reservoirs, namely, by the shape of the pore in the channel (through which permanently charged ions ow) and the distribution of permanent and induced (i.e., polarization) charge on the”
• Towards an understanding of induced-charge electrokinetics at large applied voltages in concentrated solutions. (2009, background): “Such modified continuum equations aim to capture more of the essential physics of nanoscale electrokinetics, while remaining much simpler and widely applicable than brute-force molecular dynamics [104―109] or more complex statistical approaches [77,319,320], and could have broad applicability beyond”
• The boundedness-by-entropy method for cross-diffusion systems (2015, methodology): “This situation occurs, for instance, in the volume-filling Keller–Segel model [51] and in ion-channel modeling [30].”