scholarly journals Understanding Depletion Induced Like-Charge Attraction from Self-Consistent Field Model

2017 ◽  
Vol 22 (1) ◽  
pp. 95-111 ◽  
Author(s):  
Pei Liu ◽  
Manman Ma ◽  
Zhenli Xu
Keyword(s):  
Mean Field ◽  
Interaction Force ◽  
Systematic Investigation ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Anomalous Feature ◽  
Long Time ◽  
Ionic Size ◽  
Poisson Boltzmann ◽  
Force Calculation

AbstractThe interaction force between likely charged particles/surfaces is usually repulsive due to the Coulomb interaction. However, the counterintuitive like-charge attraction in electrolytes has been frequently observed in experiments, which has been theoretically debated for a long time. It is widely known that the mean field Poisson-Boltzmann theory cannot explain and predict this anomalous feature since it ignores many-body properties. In this paper, we develop efficient algorithm and perform the force calculation between two interfaces using a set of self-consistent equations which properly takes into account the electrostatic correlation and the dielectric-boundary effects. By solving the equations and calculating the pressure with the Debye-charging process, we show that the self-consistent equations could be used to study the attraction between like-charge surfaces from weak-coupling to mediate-coupling regimes, and that the attraction is due to the electrostatics-driven entropic force which is significantly enhanced by the dielectric depletion of mobile ions. A systematic investigation shows that the interaction forces can be tuned by material permittivity, ionic size and valence, and salt concentration, and that the like-charge attraction exists only for specific regime of these parameters.

Computer modeling of polymer stars in variable solvent conditions: a comparison of MD simulations, self-consistent field (SCF) modeling and novel hybrid Monte Carlo SCF approach

Soft Matter ◽  
2021 ◽  
Author(s):  
Alexander D. Kazakov ◽  
Varvara M. Prokacheva ◽  
Filip Uhlík ◽  
Peter Košovan ◽  
Frans A. M. Leermakers
Keyword(s):  
Monte Carlo ◽  
Hybrid Method ◽  
Mean Field ◽  
Md Simulations ◽  
Coarse Grained ◽  
Hybrid Monte Carlo ◽  
Mean Field Models ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

We present a hybrid method based on a combination of coarse-grained and mean-field models for simulation of polymer solutions.

Single chain in mean field simulation of flexible and semiflexible polymers: comparison with discrete chain self-consistent field theory

Soft Matter ◽  
2020 ◽  
Vol 16 (22) ◽  
pp. 5233-5249
Author(s):  
So Jung Park ◽  
Jaeup U. Kim
Keyword(s):  
Field Theory ◽  
Energy Analysis ◽  
Mean Field ◽  
Single Chain ◽  
Field Simulation ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Consistent Field Theory ◽  
Free Energy Analysis

Through quantitative free energy analysis, we demonstrate that discrete chain self-consistent field theory (DCSCFT) can serve as an intermediate tool positioned between single chain in mean field simulation and SCFT.

scholarly journals Remarks on the mean-field theory based on the SO(2N + 1) Lie algebra of the fermion operators

2019 ◽  
Vol 16 (12) ◽  
pp. 1950184
Author(s):  
Seiya Nishiyama ◽  
João da Providência
Keyword(s):  
Field Theory ◽  
Density Matrix ◽  
Lie Algebra ◽  
Mean Field Theory ◽  
Mean Field ◽  
Algebraic Theory ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
The Mean

Toward a unified algebraic theory for mean-field Hamiltonian describing paired- and unpaired-mode effects, in this paper, we propose a generalized Hartree–Bogoliubov mean-field Hamiltonian in terms of fermion pair and creation-annihilation operators of the [Formula: see text] Lie algebra. We diagonalize the generalized Hartree–Bogoliubov mean-field Hamiltonian and throughout its diagonalization we can first obtain the unpaired mode amplitudes which are given by the self-consistent field parameters appeared in the Hartree–Bogoliubov theory together with the additional self-consistent field parameter in the generalized Hartree–Bogoliubov mean-field Hamiltonian and by the parameter specifying the property of the [Formula: see text] group. Consequently, it turns out that the magnitudes of these amplitudes are governed by such parameters. Thus, it becomes possible to make clear a new aspect of such results. We construct the Killing potential in the coset space [Formula: see text] on the Kähler symmetric space which is equivalent to the generalized density matrix. We show another approach to the fermion mean-field Hamiltonian based on such a generalized density matrix. We derive an [Formula: see text] generalized Hartree–Bogoliubov mean-field Hamiltonian operator and a modified Hartree–Bogoliubov eigenvalue equation. We discuss on the mean-field theory related to the algebraic mean-field theory based on the generalized density matrix and the coadjoint orbit leading to the nondegenerate symplectic form.

Self-Consistent Field Calculations of X-Ray Emission Spectra of Surface Adsorbates and Polymers

1997 ◽  
Vol 7 (C2) ◽  
pp. C2-515-C2-516
Author(s):  
H. Agren ◽  
L. G.M. Pettersson ◽  
V. Carravetta ◽  
Y. Luo ◽  
L. Yang ◽  
...  
Keyword(s):  
Emission Spectra ◽  
X Ray ◽  
Consistent Field ◽  
Self Consistent ◽  
Surface Adsorbates ◽  
Self Consistent Field
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