scholarly journals Communication: Mean-field theory of water-water correlations in electrolyte solutions

2017 ◽  
Vol 146 (18) ◽  
pp. 181103 ◽  
Author(s):  
David M. Wilkins ◽  
David E. Manolopoulos ◽  
Sylvie Roke ◽  
Michele Ceriotti
Keyword(s):  
Field Theory ◽  
Mean Field Theory ◽  
Mean Field ◽  
Electrolyte Solutions

scholarly journals Molecular Mean-Field Theory of Ionic Solutions: A Poisson-Nernst-Planck-Bikerman Model

Entropy ◽  
2020 ◽  
Vol 22 (5) ◽  
pp. 550 ◽  
Author(s):  
Jinn-Liang Liu ◽  
Bob Eisenberg
Keyword(s):  
Field Theory ◽  
Fourth Order ◽  
Mean Field Theory ◽  
Mean Field ◽  
Electrolyte Solutions ◽  
Order Differential Operator ◽  
Water Molecules ◽  
Ionic Solutions ◽  
Dynamic Correlations ◽  
Wide Range

We have developed a molecular mean-field theory—fourth-order Poisson–Nernst–Planck–Bikerman theory—for modeling ionic and water flows in biological ion channels by treating ions and water molecules of any volume and shape with interstitial voids, polarization of water, and ion-ion and ion-water correlations. The theory can also be used to study thermodynamic and electrokinetic properties of electrolyte solutions in batteries, fuel cells, nanopores, porous media including cement, geothermal brines, the oceanic system, etc. The theory can compute electric and steric energies from all atoms in a protein and all ions and water molecules in a channel pore while keeping electrolyte solutions in the extra- and intracellular baths as a continuum dielectric medium with complex properties that mimic experimental data. The theory has been verified with experiments and molecular dynamics data from the gramicidin A channel, L-type calcium channel, potassium channel, and sodium/calcium exchanger with real structures from the Protein Data Bank. It was also verified with the experimental or Monte Carlo data of electric double-layer differential capacitance and ion activities in aqueous electrolyte solutions. We give an in-depth review of the literature about the most novel properties of the theory, namely Fermi distributions of water and ions as classical particles with excluded volumes and dynamic correlations that depend on salt concentration, composition, temperature, pressure, far-field boundary conditions etc. in a complex and complicated way as reported in a wide range of experiments. The dynamic correlations are self-consistent output functions from a fourth-order differential operator that describes ion-ion and ion-water correlations, the dielectric response (permittivity) of ionic solutions, and the polarization of water molecules with a single correlation length parameter.

Mean field theory of n-layer unbinding

1993 ◽  
Vol 3 (3) ◽  
pp. 385-393 ◽  
Author(s):  
W. Helfrich
Keyword(s):  
Field Theory ◽  
Mean Field Theory ◽  
Mean Field

scholarly journals Evidence of exactness of the mean-field theory in the nonextensive regime of long-range classical spin models

2000 ◽  
Vol 61 (17) ◽  
pp. 11521-11528 ◽  
Author(s):  
Sergio A. Cannas ◽  
A. C. N. de Magalhães ◽  
Francisco A. Tamarit
Keyword(s):  
Field Theory ◽  
Long Range ◽  
Mean Field Theory ◽  
Mean Field ◽  
Spin Models ◽  
Classical Spin ◽  
The Mean ◽  
Classical Spin Models

scholarly journals Intrinsic dissipative Floquet superconductors beyond mean-field theory

2021 ◽  
Vol 104 (1) ◽  
Author(s):  
Qinghong Yang ◽  
Zhesen Yang ◽  
Dong E. Liu
Keyword(s):  
Field Theory ◽  
Mean Field Theory ◽  
Mean Field

scholarly journals Single Chain Mean-Field Theory Study on Responsive Behavior of Semiflexible Polymer Brush

Materials ◽  
2021 ◽  
Vol 14 (4) ◽  
pp. 778
Author(s):  
Yingli Niu ◽  
Xiangyu Bu ◽  
Xinghua Zhang
Keyword(s):  
Field Theory ◽  
Message Passing Interface ◽  
Mean Field Theory ◽  
Mean Field ◽  
Algorithmic Complexity ◽  
Ensemble Average ◽  
Single Chain ◽  
Metropolis Monte Carlo ◽  
Rigid Rod ◽  
Chain Conformations

The application of single chain mean-field theory (SCMFT) on semiflexible chain brushes is reviewed. The worm-like chain (WLC) model is the best mode of semiflexible chain that can continuously recover to the rigid rod model and Gaussian chain (GC) model in rigid and flexible limits, respectively. Compared with the commonly used GC model, SCMFT is more applicable to the WLC model because the algorithmic complexity of the WLC model is much higher than that of the GC model in self-consistent field theory (SCFT). On the contrary, the algorithmic complexity of both models in SCMFT are comparable. In SCMFT, the ensemble average of quantities is obtained by sampling the conformations of a single chain or multi-chains in the external auxiliary field instead of solving the modified diffuse equation (MDE) in SCFT. The precision of this calculation is controlled by the number of bonds Nm used to discretize the chain contour length L and the number of conformations M used in the ensemble average. The latter factor can be well controlled by metropolis Monte Carlo simulation. This approach can be easily generalized to solve problems with complex boundary conditions or in high-dimensional systems, which were once nightmares when solving MDEs in SCFT. Moreover, the calculations in SCMFT mainly relate to the assemble averages of chain conformations, for which a portion of conformations can be performed parallel on different computing cores using a message-passing interface (MPI).

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