相关论文: A Nonlocal Poisson-Fermi Model for Ionic Solvent
Structural and thermodynamic properties of ionic fluids are related to those of a simpler ``mimic'' system with short ranged intermolecular interactions in a spatially varying effective field by use of Local Molecular Field (LMF) theory,…
Nonlocal models allow for the description of phenomena which cannot be captured by classical partial differential equations. The availability of efficient solvers is one of the main concerns for the use of nonlocal models in real world…
We present a general method for solving the modified Helmholtz equation without shape approximation for an arbitrary periodic charge distribution, whose solution is known as the Yukawa potential or the screened Coulomb potential. The method…
We report here new electrical laws, derived from nonlinear electro-diffusion theory, about the effect of the local geometrical structure, such as curvature, on the electrical properties of a cell. We adopt the Poisson-Nernst-Planck (PNP)…
Energy conserving particle-in-cell schemes are constructed for a class of reduced relativistic Vlasov--Maxwell equations of laser-plasma interaction. Discrete Poisson equation is also satisfied by the numerical solution. Specifically,…
We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors…
A macroscopic model to describe the dynamics of ion transport in ion channels is the Poisson-Nernst-Planck(PNP) equations. In this paper, we develop a finite-difference method for solving PNP equations, which is second-order accurate in…
The Poisson-Boltzmann equation is often presented via a variational formulation based on the electrostatic potential. However, the functional has the defect of being non-convex. It can not be used as a local minimization principle while…
Many important applications of electronic structure methods involve molecules or solid surfaces in a solvent medium. Since explicit treatment of the solvent in such methods is usually not practical, calculations often employ continuum…
By implementing the nonlinear Poisson-Boltzmann theory in a cell model, we theoretically investigate the influence of polyelectrolye gel permeability on ion densities and pH deviations inside the cavities of ionic microcapsules. Our…
We consider a coupled system of Navier-Stokes and Nernst-Planck equations, describing the evolution of the velocity and the concentration fields of dissolved constituents in an electrolyte solution. Motivated by recent applications in the…
A method is described to solve the Poisson problem for a three dimensional source distribution that is periodic into one direction. Perpendicular to the direction of periodicity a free space (or open) boundary is realized. In beam physics,…
In this paper, we consider a nonlinear and nonlocal parabolic model for multi-species ionic fluids and introduce a semi-implicit finite volume scheme, which is second order accurate in space, first order in time and satisfies the following…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and other properties of a model solution consisting of NaCl salt dissolved in water-methanol mixture. The SPC/E water model and the united atom…
With the eigen-functional bosonization method, we study one-dimensional strongly correlated electron systems with large momentum ($2k_{F}$ and/or $4k_{F}$) transfer term(s), and demonstrate that this kind of problems ends in to solve the…
We critically examine a broad class of explicitly polarisable soft solvent models aimed at applications in dissipative particle dynamics. We obtain the dielectric permittivity using the fluctuating box dipole method in linear response…
For warm or hot and dense plasma, ionization potential depression plays a crucial role in determining the ionization balance and understanding the resulting microscopic plasma properties. However, the applicability of the widely used IPD…
We present a soft-potential-enhanced Poisson-Boltzmann (SPB) theory to efficiently capture ion distributions and electrostatic potential around rodlike charged macromolecules. The SPB model is calibrated with a coarse-grained particle-based…
Concentration properties of functionals of general Poisson processes are studied. Using a modified $\Phi$-Sobolev inequality a recursion scheme for moments is established, which is of independent interest. This is applied to derive moment…
The problem of identifying the diffusion parameter appearing in a nonlocal steady diffusion equation is considered. The identification problem is formulated as an optimal control problem having a matching functional as the objective of the…